Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.
The composition, conformation, and properties of atoms and molecules, and their reaction and interaction processes.
An acquired disorder characterized by recurrent symptoms, referable to multiple organ systems, occurring in response to demonstrable exposure to many chemically unrelated compounds at doses below those established in the general population to cause harmful effects. (Cullen MR. The worker with multiple chemical sensitivities: an overview. Occup Med 1987;2(4):655-61)
The aggregate enterprise of manufacturing and technically producing chemicals. (From Random House Unabridged Dictionary, 2d ed)
Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING).
Tactical warfare using incendiary mixtures, smokes, or irritant, burning, or asphyxiating gases.
A broad class of substances containing carbon and its derivatives. Many of these chemicals will frequently contain hydrogen with or without oxygen, nitrogen, sulfur, phosphorus, and other elements. They exist in either carbon chain or carbon ring form.
Elements, compounds, mixtures, or solutions that are considered severely harmful to human health and the environment. They include substances that are toxic, corrosive, flammable, or explosive.
A broad class of substances encompassing all those that do not include carbon and its derivatives as their principal elements. However, carbides, carbonates, cyanides, cyanates, and carbon disulfide are included in this class.
The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds.
Chemicals that are used to cause the disturbance, disease, or death of humans during WARFARE.
Chemical compounds which pollute the water of rivers, streams, lakes, the sea, reservoirs, or other bodies of water.
Substances or energies, for example heat or light, which when introduced into the air, water, or land threaten life or health of individuals or ECOSYSTEMS.
Databases devoted to knowledge about specific chemicals.
A basic science concerned with the composition, structure, and properties of matter; and the reactions that occur between substances and the associated energy exchange.
Descriptions of specific amino acid, carbohydrate, or nucleotide sequences which have appeared in the published literature and/or are deposited in and maintained by databanks such as GENBANK, European Molecular Biology Laboratory (EMBL), National Biomedical Research Foundation (NBRF), or other sequence repositories.
Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
NMR spectroscopy on small- to medium-size biological macromolecules. This is often used for structural investigation of proteins and nucleic acids, and often involves more than one isotope.
An array of tests used to determine the toxicity of a substance to living systems. These include tests on clinical drugs, foods, and environmental pollutants.
Chemical substances that are foreign to the biological system. They include naturally occurring compounds, drugs, environmental agents, carcinogens, insecticides, etc.
Large collections of small molecules (molecular weight about 600 or less), of similar or diverse nature which are used for high-throughput screening analysis of the gene function, protein interaction, cellular processing, biochemical pathways, or other chemical interactions.
The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups.
Exogenous agents, synthetic and naturally occurring, which are capable of disrupting the functions of the ENDOCRINE SYSTEM including the maintenance of HOMEOSTASIS and the regulation of developmental processes. Endocrine disruptors are compounds that can mimic HORMONES, or enhance or block the binding of hormones to their receptors, or otherwise lead to activating or inhibiting the endocrine signaling pathways and hormone metabolism.
An analytical method used in determining the identity of a chemical based on its mass using mass analyzers/mass spectrometers.
The rate dynamics in chemical or physical systems.
The science concerned with the detection, chemical composition, and biological action of toxic substances or poisons and the treatment and prevention of toxic manifestations.
Liquid chromatographic techniques which feature high inlet pressures, high sensitivity, and high speed.
Sympathectomy using chemicals (e.g., 6-hydroxydopamine or guanethidine) which selectively and reversibly destroy adrenergic nerve endings while leaving cholinergic nerve endings intact.
A microanalytical technique combining mass spectrometry and gas chromatography for the qualitative as well as quantitative determinations of compounds.
The order of amino acids as they occur in a polypeptide chain. This is referred to as the primary structure of proteins. It is of fundamental importance in determining PROTEIN CONFORMATION.
Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.
The exposure to potentially harmful chemical, physical, or biological agents in the environment or to environmental factors that may include ionizing radiation, pathogenic organisms, or toxic chemicals.
Benzene derivatives that include one or more hydroxyl groups attached to the ring structure.
The parts of a macromolecule that directly participate in its specific combination with another molecule.
The increase in a measurable parameter of a PHYSIOLOGICAL PROCESS, including cellular, microbial, and plant; immunological, cardiovascular, respiratory, reproductive, urinary, digestive, neural, musculoskeletal, ocular, and skin physiological processes; or METABOLIC PROCESS, including enzymatic and other pharmacological processes, by a drug or other chemical.
The use of chemical agents in TERRORISM. This includes the malevolent use of nerve agents, blood agents, blister agents, and choking agents (NOXAE).
The characteristic 3-dimensional shape of a protein, including the secondary, supersecondary (motifs), tertiary (domains) and quaternary structure of the peptide chain. PROTEIN STRUCTURE, QUATERNARY describes the conformation assumed by multimeric proteins (aggregates of more than one polypeptide chain).
Oils which evaporate readily. The volatile oils occur in aromatic plants, to which they give odor and other characteristics. Most volatile oils consist of a mixture of two or more TERPENES or of a mixture of an eleoptene (the more volatile constituent of a volatile oil) with a stearopten (the more solid constituent). The synonym essential oils refers to the essence of a plant, as its perfume or scent, and not to its indispensability.
Chemical and physical transformation of the biogenic elements from their nucleosynthesis in stars to their incorporation and subsequent modification in planetary bodies and terrestrial biochemistry. It includes the mechanism of incorporation of biogenic elements into complex molecules and molecular systems, leading up to the origin of life.
Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
The characteristic three-dimensional shape of a molecule.
Procedures, such as TISSUE CULTURE TECHNIQUES; mathematical models; etc., when used or advocated for use in place of the use of animals in research or diagnostic laboratories.
Preclinical testing of drugs in experimental animals or in vitro for their biological and toxic effects and potential clinical applications.
Organic compounds that generally contain an amino (-NH2) and a carboxyl (-COOH) group. Twenty alpha-amino acids are the subunits which are polymerized to form proteins.
The monitoring of the level of toxins, chemical pollutants, microbial contaminants, or other harmful substances in the environment (soil, air, and water), workplace, or in the bodies of people and animals present in that environment.
Theoretical representations that simulate the behavior or activity of biological processes or diseases. For disease models in living animals, DISEASE MODELS, ANIMAL is available. Biological models include the use of mathematical equations, computers, and other electronic equipment.
Chemicals used to destroy pests of any sort. The concept includes fungicides (FUNGICIDES, INDUSTRIAL); INSECTICIDES; RODENTICIDES; etc.
Tests to experimentally measure the tumor-producing/cancer cell-producing potency of an agent by administering the agent (e.g., benzanthracenes) and observing the quantity of tumors or the cell transformation developed over a given period of time. The carcinogenicity value is usually measured as milligrams of agent administered per tumor developed. Though this test differs from the DNA-repair and bacterial microsome MUTAGENICITY TESTS, researchers often attempt to correlate the finding of carcinogenicity values and mutagenicity values.
Drugs that act locally on cutaneous or mucosal surfaces to produce inflammation; those that cause redness due to hyperemia are rubefacients; those that raise blisters are vesicants and those that penetrate sebaceous glands and cause abscesses are pustulants; tear gases and mustard gases are also irritants.
The process in which substances, either endogenous or exogenous, bind to proteins, peptides, enzymes, protein precursors, or allied compounds. Specific protein-binding measures are often used as assays in diagnostic assessments.
A chemical reaction in which an electron is transferred from one molecule to another. The electron-donating molecule is the reducing agent or reductant; the electron-accepting molecule is the oxidizing agent or oxidant. Reducing and oxidizing agents function as conjugate reductant-oxidant pairs or redox pairs (Lehninger, Principles of Biochemistry, 1982, p471).
A species of gram-negative, facultatively anaerobic, rod-shaped bacteria (GRAM-NEGATIVE FACULTATIVELY ANAEROBIC RODS) commonly found in the lower part of the intestine of warm-blooded animals. It is usually nonpathogenic, but some strains are known to produce DIARRHEA and pyogenic infections. Pathogenic strains (virotypes) are classified by their specific pathogenic mechanisms such as toxins (ENTEROTOXIGENIC ESCHERICHIA COLI), etc.
A method of measuring the effects of a biologically active substance using an intermediate in vivo or in vitro tissue or cell model under controlled conditions. It includes virulence studies in animal fetuses in utero, mouse convulsion bioassay of insulin, quantitation of tumor-initiator systems in mouse skin, calculation of potentiating effects of a hormonal factor in an isolated strip of contracting stomach muscle, etc.
The property of objects that determines the direction of heat flow when they are placed in direct thermal contact. The temperature is the energy of microscopic motions (vibrational and translational) of the particles of atoms.
Concentrated pharmaceutical preparations of plants obtained by removing active constituents with a suitable solvent, which is evaporated away, and adjusting the residue to a prescribed standard.
Tests of chemical substances and physical agents for mutagenic potential. They include microbial, insect, mammalian cell, and whole animal tests.
A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
Any compound that contains a constituent sugar, in which the hydroxyl group attached to the first carbon is substituted by an alcoholic, phenolic, or other group. They are named specifically for the sugar contained, such as glucoside (glucose), pentoside (pentose), fructoside (fructose), etc. Upon hydrolysis, a sugar and nonsugar component (aglycone) are formed. (From Dorland, 28th ed; From Miall's Dictionary of Chemistry, 5th ed)
The relationship between the dose of an administered drug and the response of the organism to the drug.
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Uncontrolled release of a chemical from its containment that either threatens to, or does, cause exposure to a chemical hazard. Such an incident may occur accidentally or deliberately.
Liquids that dissolve other substances (solutes), generally solids, without any change in chemical composition, as, water containing sugar. (Grant & Hackh's Chemical Dictionary, 5th ed)
Linear POLYPEPTIDES that are synthesized on RIBOSOMES and may be further modified, crosslinked, cleaved, or assembled into complex proteins with several subunits. The specific sequence of AMINO ACIDS determines the shape the polypeptide will take, during PROTEIN FOLDING, and the function of the protein.
Elements of limited time intervals, contributing to particular results or situations.
Rapid methods of measuring the effects of an agent in a biological or chemical assay. The assay usually involves some form of automation or a way to conduct multiple assays at the same time using sample arrays.
Separation of a mixture in successive stages, each stage removing from the mixture some proportion of one of the substances, for example by differential solubility in water-solvent mixtures. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
An agency in the Executive Branch of the Federal Government. It was created as an independent regulatory agency responsible for the implementation of federal laws designed to protect the environment. Its mission is to protect human health and the ENVIRONMENT.
The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.
Determination of the spectra of ultraviolet absorption by specific molecules in gases or liquids, for example Cl2, SO2, NO2, CS2, ozone, mercury vapor, and various unsaturated compounds. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
Drugs intended for human or veterinary use, presented in their finished dosage form. Included here are materials used in the preparation and/or formulation of the finished dosage form.
The exposure to potentially harmful chemical, physical, or biological agents that occurs as a result of one's occupation.
The phenomenon whereby compounds whose molecules have the same number and kind of atoms and the same atomic arrangement, but differ in their spatial relationships. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)
Preservative for wines, soft drinks, and fruit juices and a gentle esterifying agent.
The facilitation of a chemical reaction by material (catalyst) that is not consumed by the reaction.
A mass spectrometric technique that is used for the analysis of a wide range of biomolecules, such as glycoalkaloids, glycoproteins, polysaccharides, and peptides. Positive and negative fast atom bombardment spectra are recorded on a mass spectrometer fitted with an atom gun with xenon as the customary beam. The mass spectra obtained contain molecular weight recognition as well as sequence information.
Spectrophotometry in the infrared region, usually for the purpose of chemical analysis through measurement of absorption spectra associated with rotational and vibrational energy levels of molecules. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The sequence of PURINES and PYRIMIDINES in nucleic acids and polynucleotides. It is also called nucleotide sequence.
The study of ENVIRONMENTAL POLLUTION and the toxic effects of ENVIRONMENTAL POLLUTANTS on the ECOSYSTEM. The term was coined by Truhaut in 1969.
A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds.
The physical phenomena describing the structure and properties of atoms and molecules, and their reaction and interaction processes.
The largest class of organic compounds, including STARCH; GLYCOGEN; CELLULOSE; POLYSACCHARIDES; and simple MONOSACCHARIDES. Carbohydrates are composed of carbon, hydrogen, and oxygen in a ratio of Cn(H2O)n.
Chromatography on thin layers of adsorbents rather than in columns. The adsorbent can be alumina, silica gel, silicates, charcoals, or cellulose. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed)
Compounds which contain the methyl radical substituted with two benzene rings. Permitted are any substituents, but ring fusion to any of the benzene rings is not allowed.
The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.
Members of the class of compounds composed of AMINO ACIDS joined together by peptide bonds between adjacent amino acids into linear, branched or cyclical structures. OLIGOPEPTIDES are composed of approximately 2-12 amino acids. Polypeptides are composed of approximately 13 or more amino acids. PROTEINS are linear polypeptides that are normally synthesized on RIBOSOMES.
The process of cleaving a chemical compound by the addition of a molecule of water.
Methodologies used for the isolation, identification, detection, and quantitation of chemical substances.
The process of finding chemicals for potential therapeutic use.
Any detectable and heritable change in the genetic material that causes a change in the GENOTYPE and which is transmitted to daughter cells and to succeeding generations.
Contamination of the air, bodies of water, or land with substances that are harmful to human health and the environment.
A deoxyribonucleotide polymer that is the primary genetic material of all cells. Eukaryotic and prokaryotic organisms normally contain DNA in a double-stranded state, yet several important biological processes transiently involve single-stranded regions. DNA, which consists of a polysugar-phosphate backbone possessing projections of purines (adenine and guanine) and pyrimidines (thymine and cytosine), forms a double helix that is held together by hydrogen bonds between these purines and pyrimidines (adenine to thymine and guanine to cytosine).
Characteristics or attributes of the outer boundaries of objects, including molecules.
Stable nitrogen atoms that have the same atomic number as the element nitrogen, but differ in atomic weight. N-15 is a stable nitrogen isotope.
A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.
Presence of warmth or heat or a temperature notably higher than an accustomed norm.
Adverse effect upon bodies of water (LAKES; RIVERS; seas; groundwater etc.) caused by CHEMICAL WATER POLLUTANTS.
Established cell cultures that have the potential to propagate indefinitely.
A large lobed glandular organ in the abdomen of vertebrates that is responsible for detoxification, metabolism, synthesis and storage of various substances.
Chemical substances, excreted by an organism into the environment, that elicit behavioral or physiological responses from other organisms of the same species. Perception of these chemical signals may be olfactory or by contact.
The reactions and interactions of atoms and molecules, the changes in their structure and composition, and associated energy changes.
The spatial arrangement of the atoms of a nucleic acid or polynucleotide that results in its characteristic 3-dimensional shape.
Stable elementary particles having the smallest known positive charge, found in the nuclei of all elements. The proton mass is less than that of a neutron. A proton is the nucleus of the light hydrogen atom, i.e., the hydrogen ion.
The science of controlling or modifying those conditions, influences, or forces surrounding man which relate to promoting, establishing, and maintaining health.
Mixtures of many components in inexact proportions, usually natural, such as PLANT EXTRACTS; VENOMS; and MANURE. These are distinguished from DRUG COMBINATIONS which have only a few components in definite proportions.
A technology, in which sets of reactions for solution or solid-phase synthesis, is used to create molecular libraries for analysis of compounds on a large scale.
One of the three domains of life (the others being Eukarya and ARCHAEA), also called Eubacteria. They are unicellular prokaryotic microorganisms which generally possess rigid cell walls, multiply by cell division, and exhibit three principal forms: round or coccal, rodlike or bacillary, and spiral or spirochetal. Bacteria can be classified by their response to OXYGEN: aerobic, anaerobic, or facultatively anaerobic; by the mode by which they obtain their energy: chemotrophy (via chemical reaction) or PHOTOTROPHY (via light reaction); for chemotrophs by their source of chemical energy: CHEMOLITHOTROPHY (from inorganic compounds) or chemoorganotrophy (from organic compounds); and by their source for CARBON; NITROGEN; etc.; HETEROTROPHY (from organic sources) or AUTOTROPHY (from CARBON DIOXIDE). They can also be classified by whether or not they stain (based on the structure of their CELL WALLS) with CRYSTAL VIOLET dye: gram-negative or gram-positive.
The volatile portions of substances perceptible by the sense of smell. (Grant & Hackh's Chemical Dictionary, 5th ed)
A molecule that binds to another molecule, used especially to refer to a small molecule that binds specifically to a larger molecule, e.g., an antigen binding to an antibody, a hormone or neurotransmitter binding to a receptor, or a substrate or allosteric effector binding to an enzyme. Ligands are also molecules that donate or accept a pair of electrons to form a coordinate covalent bond with the central metal atom of a coordination complex. (From Dorland, 27th ed)
Domesticated bovine animals of the genus Bos, usually kept on a farm or ranch and used for the production of meat or dairy products or for heavy labor.
The chemical alteration of an exogenous substance by or in a biological system. The alteration may inactivate the compound or it may result in the production of an active metabolite of an inactive parent compound. The alterations may be divided into METABOLIC DETOXICATION, PHASE I and METABOLIC DETOXICATION, PHASE II.
Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics.
The restriction of a characteristic behavior, anatomical structure or physical system, such as immune response; metabolic response, or gene or gene variant to the members of one species. It refers to that property which differentiates one species from another but it is also used for phylogenetic levels higher or lower than the species.
The study of existing genetic knowledge, and the generation of new genetic data, to understand and thus avoid DRUG TOXICITY and adverse effects from toxic substances from the environment.
A mass spectrometry technique used for analysis of nonvolatile compounds such as proteins and macromolecules. The technique involves preparing electrically charged droplets from analyte molecules dissolved in solvent. The electrically charged droplets enter a vacuum chamber where the solvent is evaporated. Evaporation of solvent reduces the droplet size, thereby increasing the coulombic repulsion within the droplet. As the charged droplets get smaller, the excess charge within them causes them to disintegrate and release analyte molecules. The volatilized analyte molecules are then analyzed by mass spectrometry.
The system of glands that release their secretions (hormones) directly into the circulatory system. In addition to the ENDOCRINE GLANDS, included are the CHROMAFFIN SYSTEM and the NEUROSECRETORY SYSTEMS.
Fractionation of a vaporized sample as a consequence of partition between a mobile gaseous phase and a stationary phase held in a column. Two types are gas-solid chromatography, where the fixed phase is a solid, and gas-liquid, in which the stationary phase is a nonvolatile liquid supported on an inert solid matrix.
A phase transition from liquid state to gas state, which is affected by Raoult's law. It can be accomplished by fractional distillation.
The sum of the weight of all the atoms in a molecule.
The level of protein structure in which regular hydrogen-bond interactions within contiguous stretches of polypeptide chain give rise to alpha helices, beta strands (which align to form beta sheets) or other types of coils. This is the first folding level of protein conformation.
Computer-based representation of physical systems and phenomena such as chemical processes.
Biological molecules that possess catalytic activity. They may occur naturally or be synthetically created. Enzymes are usually proteins, however CATALYTIC RNA and CATALYTIC DNA molecules have also been identified.
The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E=hv in which h is Planck's constant and v is the frequency of the radiation.
The level of protein structure in which combinations of secondary protein structures (alpha helices, beta sheets, loop regions, and motifs) pack together to form folded shapes called domains. Disulfide bridges between cysteines in two different parts of the polypeptide chain along with other interactions between the chains play a role in the formation and stabilization of tertiary structure. Small proteins usually consist of only one domain but larger proteins may contain a number of domains connected by segments of polypeptide chain which lack regular secondary structure.
The homogeneous mixtures formed by the mixing of a solid, liquid, or gaseous substance (solute) with a liquid (the solvent), from which the dissolved substances can be recovered by physical processes. (From Grant & Hackh's Chemical Dictionary, 5th ed)
Proteins found in any species of bacterium.
Compounds formed by the joining of smaller, usually repeating, units linked by covalent bonds. These compounds often form large macromolecules (e.g., BIOPOLYMERS; PLASTICS).
Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are local anti-infective agents used on humans and other animals. (From Hawley's Condensed Chemical Dictionary, 11th ed)
Substances or organisms which pollute the water or bodies of water. Use for water pollutants in general or those for which there is no specific heading.
Plants whose roots, leaves, seeds, bark, or other constituent parts possess therapeutic, tonic, purgative, curative or other pharmacologic attributes, when administered to man or animals.
Hydrocarbon compounds with one or more of the hydrogens replaced by CHLORINE.
The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The study of the composition, chemical structures, and chemical reactions of living things.
The measurement of the amplitude of the components of a complex waveform throughout the frequency range of the waveform. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)
Stable carbon atoms that have the same atomic number as the element carbon, but differ in atomic weight. C-13 is a stable carbon isotope.
A characteristic feature of enzyme activity in relation to the kind of substrate on which the enzyme or catalytic molecule reacts.
A subclass of IMIDES with the general structure of pyrrolidinedione. They are prepared by the distillation of ammonium succinate. They are sweet-tasting compounds that are used as chemical intermediates and plant growth stimulants.
Cells propagated in vitro in special media conducive to their growth. Cultured cells are used to study developmental, morphologic, metabolic, physiologic, and genetic processes, among others.
Industrial products consisting of a mixture of chlorinated biphenyl congeners and isomers. These compounds are highly lipophilic and tend to accumulate in fat stores of animals. Many of these compounds are considered toxic and potential environmental pollutants.
A group of compounds that has the general structure of a dicarboxylic acid-substituted benzene ring. The ortho-isomer is used in dye manufacture. (Dorland, 28th ed)
A change from planar to elliptic polarization when an initially plane-polarized light wave traverses an optically active medium. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
A procedure consisting of a sequence of algebraic formulas and/or logical steps to calculate or determine a given task.
The above-ground plant without the roots.
Compounds containing the -SH radical.
Extensive collections, reputedly complete, of facts and data garnered from material of a specialized subject area and made available for analysis and application. The collection can be automated by various contemporary methods for retrieval. The concept should be differentiated from DATABASES, BIBLIOGRAPHIC which is restricted to collections of bibliographic references.
Pesticides or their breakdown products remaining in the environment following their normal use or accidental contamination.
The ability of a substance to be dissolved, i.e. to form a solution with another substance. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)
The chemical and physical integrity of a pharmaceutical product.
The sequence of carbohydrates within POLYSACCHARIDES; GLYCOPROTEINS; and GLYCOLIPIDS.
Organic compounds containing a carbonyl group in the form -CHO.
A group of compounds derived from ammonia by substituting organic radicals for the hydrogens. (From Grant & Hackh's Chemical Dictionary, 5th ed)
The statistical reproducibility of measurements (often in a clinical context), including the testing of instrumentation or techniques to obtain reproducible results. The concept includes reproducibility of physiological measurements, which may be used to develop rules to assess probability or prognosis, or response to a stimulus; reproducibility of occurrence of a condition; and reproducibility of experimental results.
The vapor state of matter; nonelastic fluids in which the molecules are in free movement and their mean positions far apart. Gases tend to expand indefinitely, to diffuse and mix readily with other gases, to have definite relations of volume, temperature, and pressure, and to condense or liquefy at low temperatures or under sufficient pressure. (Grant & Hackh's Chemical Dictionary, 5th ed)
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
The removal of contaminating material, such as radioactive materials, biological materials, or CHEMICAL WARFARE AGENTS, from a person or object.
A low-energy attractive force between hydrogen and another element. It plays a major role in determining the properties of water, proteins, and other compounds.
One of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative.
The intracellular transfer of information (biological activation/inhibition) through a signal pathway. In each signal transduction system, an activation/inhibition signal from a biologically active molecule (hormone, neurotransmitter) is mediated via the coupling of a receptor/enzyme to a second messenger system or to an ion channel. Signal transduction plays an important role in activating cellular functions, cell differentiation, and cell proliferation. Examples of signal transduction systems are the GAMMA-AMINOBUTYRIC ACID-postsynaptic receptor-calcium ion channel system, the receptor-mediated T-cell activation pathway, and the receptor-mediated activation of phospholipases. Those coupled to membrane depolarization or intracellular release of calcium include the receptor-mediated activation of cytotoxic functions in granulocytes and the synaptic potentiation of protein kinase activation. Some signal transduction pathways may be part of larger signal transduction pathways; for example, protein kinase activation is part of the platelet activation signal pathway.
Microscopy in which the object is examined directly by an electron beam scanning the specimen point-by-point. The image is constructed by detecting the products of specimen interactions that are projected above the plane of the sample, such as backscattered electrons. Although SCANNING TRANSMISSION ELECTRON MICROSCOPY also scans the specimen point by point with the electron beam, the image is constructed by detecting the electrons, or their interaction products that are transmitted through the sample plane, so that is a form of TRANSMISSION ELECTRON MICROSCOPY.
A spectroscopic technique in which a range of wavelengths is presented simultaneously with an interferometer and the spectrum is mathematically derived from the pattern thus obtained.
Waste products which threaten life, health, or the environment when improperly treated, stored, transported, disposed of, or otherwise managed.
Pheromones that elicit sexual attraction or mating behavior usually in members of the opposite sex in the same species.
The development and use of techniques to study physical phenomena and construct structures in the nanoscale size range or smaller.
Electropositive chemical elements characterized by ductility, malleability, luster, and conductance of heat and electricity. They can replace the hydrogen of an acid and form bases with hydroxyl radicals. (Grant & Hackh's Chemical Dictionary, 5th ed)
An essential amino acid. It is often added to animal feed.
The dose amount of poisonous or toxic substance or dose of ionizing radiation required to kill 50% of the tested population.
An antiseptic and disinfectant aromatic alcohol.
A nonmetallic element with atomic symbol C, atomic number 6, and atomic weight [12.0096; 12.0116]. It may occur as several different allotropes including DIAMOND; CHARCOAL; and GRAPHITE; and as SOOT from incompletely burned fuel.
Chemicals used in agriculture. These include pesticides, fumigants, fertilizers, plant hormones, steroids, antibiotics, mycotoxins, etc.
Proteins prepared by recombinant DNA technology.
A high-molecular-weight polymeric elastomer derived from the milk juice (LATEX) of HEVEA brasiliensis and other trees and plants. It is a substance that can be stretched at room temperature to at least twice its original length and after releasing the stress, retract rapidly, and recover its original dimensions fully.
Complex pharmaceutical substances, preparations, or matter derived from organisms usually obtained by biological methods or assay.
Processes involved in the formation of TERTIARY PROTEIN STRUCTURE.
Six-carbon alicyclic hydrocarbons which contain one or more double bonds in the ring. The cyclohexadienes are not aromatic, in contrast to BENZOQUINONES which are sometimes called 2,5-cyclohexadiene-1,4-diones.
Communication between animals involving the giving off by one individual of some chemical or physical signal, that, on being received by another, influences its behavior.
Compounds with a core of 10 carbons generally formed via the mevalonate pathway from the combination of 3,3-dimethylallyl pyrophosphate and isopentenyl pyrophosphate. They are cyclized and oxidized in a variety of ways. Due to the low molecular weight many of them exist in the form of essential oils (OILS, VOLATILE).
Worthless, damaged, defective, superfluous or effluent material from industrial operations.
The spectrometric analysis of fluorescent X-RAYS, i.e. X-rays emitted after bombarding matter with high energy particles such as PROTONS; ELECTRONS; or higher energy X-rays. Identification of ELEMENTS by this technique is based on the specific type of X-rays that are emitted which are characteristic of the specific elements in the material being analyzed. The characteristic X-rays are distinguished and/or quantified by either wavelength dispersive or energy dispersive methods.
Databases devoted to knowledge about PHARMACEUTICAL PRODUCTS.
The first chemical element in the periodic table. It has the atomic symbol H, atomic number 1, and atomic weight [1.00784; 1.00811]. It exists, under normal conditions, as a colorless, odorless, tasteless, diatomic gas. Hydrogen ions are PROTONS. Besides the common H1 isotope, hydrogen exists as the stable isotope DEUTERIUM and the unstable, radioactive isotope TRITIUM.
Expanded structures, usually green, of vascular plants, characteristically consisting of a bladelike expansion attached to a stem, and functioning as the principal organ of photosynthesis and transpiration. (American Heritage Dictionary, 2d ed)
A group of atoms or molecules attached to other molecules or cellular structures and used in studying the properties of these molecules and structures. Radioactive DNA or RNA sequences are used in MOLECULAR GENETICS to detect the presence of a complementary sequence by NUCLEIC ACID HYBRIDIZATION.
Organic compounds that have a relatively high VAPOR PRESSURE at room temperature.
The covalent bonding of an alkyl group to an organic compound. It can occur by a simple addition reaction or by substitution of another functional group.
Partial proteins formed by partial hydrolysis of complete proteins or generated through PROTEIN ENGINEERING techniques.
Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light.
Flammable, amorphous, vegetable products of secretion or disintegration, usually formed in special cavities of plants. They are generally insoluble in water and soluble in alcohol, carbon tetrachloride, ether, or volatile oils. They are fusible and have a conchoidal fracture. They are the oxidation or polymerization products of the terpenes, and are mixtures of aromatic acids and esters. Most are soft and sticky, but harden after exposure to cold. (From Grant & Hackh's Chemical Dictionary, 5th ed & Dorland, 28th ed)
Chlorinated hydrocarbons containing heteroatoms that are present as contaminants of herbicides. Dioxins are carcinogenic, teratogenic, and mutagenic. They have been banned from use by the FDA.
Non-steroidal compounds with estrogenic activity.
An allotropic form of carbon that is used in pencils, as a lubricant, and in matches and explosives. It is obtained by mining and its dust can cause lung irritation.
Relating to the size of solids.
Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.
A class of compounds composed of repeating 5-carbon units of HEMITERPENES.
The species Oryctolagus cuniculus, in the family Leporidae, order LAGOMORPHA. Rabbits are born in burrows, furless, and with eyes and ears closed. In contrast with HARES, rabbits have 22 chromosome pairs.

A processive single-headed motor: kinesin superfamily protein KIF1A. (1/15257)

A single kinesin molecule can move "processively" along a microtubule for more than 1 micrometer before detaching from it. The prevailing explanation for this processive movement is the "walking model," which envisions that each of two motor domains (heads) of the kinesin molecule binds coordinately to the microtubule. This implies that each kinesin molecule must have two heads to "walk" and that a single-headed kinesin could not move processively. Here, a motor-domain construct of KIF1A, a single-headed kinesin superfamily protein, was shown to move processively along the microtubule for more than 1 micrometer. The movement along the microtubules was stochastic and fitted a biased Brownian-movement model.  (+info)

A method for analyzing enzyme kinetics with substrate activation and inhibition and its application to the alpha-chymotrypsin-catalyzed hydrolysis of phenyl acetates. (2/15257)

A general kinetic method was developed to analyze enzyme-catalyzed systems complicated by the presence of activation or inhibition by substrate. The method was applied to the alpha-chymotrypsin [EC]-catalyzed hydrolysis of p-chlorophenyl and p-methoxyphenyl acetates. Deacylation rate constants which were not complicated by substrate activation were obtained. The analysis shows that the abnormal substituent dependence of kcat in the steady state hydrolysis is due not to substrate activation but to inappropriateness of the two-step mechanism or the existence of more than one acetyl-enzyme intermediate.  (+info)

Condensation of carbon in radioactive supernova gas. (3/15257)

Chemistry resulting in the formation of large carbon-bearing molecules and dust in the interior of an expanding supernova was explored, and the equations governing their abundances were solved numerically. Carbon dust condenses from initially gaseous carbon and oxygen atoms because energetic electrons produced by radioactivity in the supernova cause dissociation of the carbon monoxide molecules, which would otherwise form and limit the supply of carbon atoms. The resulting free carbon atoms enable carbon dust to grow faster by carbon association than the rate at which the dust can be destroyed by oxidation. The origin of presolar micrometer-sized carbon solids that are found in meteorites is thereby altered.  (+info)

Multiple oligodeoxyribonucleotide syntheseson a reusable solid-phase CPG support via the hydroquinone-O,O'-diacetic acid (Q-Linker) linker arm. (4/15257)

A strategy for oligodeoxyribonucleotide synthesis on a reusable CPG solid-phase support, derivatized with hydroxyl groups instead of amino groups, has been developed. Ester linkages, through a base labile hydroquinone- O, O '-diacetic acid ( Q-Linker ) linker arm, were used to couple the first nucleoside to the hydroxyl groups on the support. This coupling was rapidly accomplished (10 min) using O -benzotriazol-1-yl- N, N, N ', N '-tetramethyluronium hexafluorophosphate (HBTU) and 1-hydroxybenzotriazole as the activating reagents. Oligodeoxyribonucleotide synthesis was performed using existing procedures and reagents, except a more labile capping reagent, such as chloro-acetic anhydride, methoxyacetic anhydride or t-butylphenoxyacetic anhydride, was used instead of acetic anhydride. After each oligodeoxyribonucleotide synthesis, the product was cleaved from the support with ammonium hydroxide (3 min) and deprotected as usual. Residual linker arms or capping groups were removed by treatment with ammonium hydroxide/methylamine reagent and the regenerated support was capable of reuse. Up to six different oligodeoxyribonucleotide syntheses or up to 25 cycles of nucleoside derivatization and cleavage were consecutively performed on the reusable support. This method may provide a significant cost advantage over conventional single-use solid supports currently used for the manufacture of antisense oligodeoxyribonucleotides.  (+info)

Biophysical characterization of a designed TMV coat protein mutant, R46G, that elicits a moderate hypersensitivity response in Nicotiana sylvestris. (5/15257)

The hypersensitivity resistance response directed by the N' gene in Nicotiana sylvestris is elicited by the tobacco mosaic virus (TMV) coat protein R46G, but not by the U1 wild-type TMV coat protein. In this study, the structural and hydrodynamic properties of R46G and wild-type coat proteins were compared for variations that may explain N' gene elicitation. Circular dichroism spectroscopy reveals no significant secondary or tertiary structural differences between the elicitor and nonelicitor coat proteins. Analytical ultracentrifugation studies, however, do show different concentration dependencies of the weight average sedimentation coefficients at 4 degrees C. Viral reconstitution kinetics at 20 degrees C were used to determine viral assembly rates and as an initial assay of the rate of 20S formation, the obligate species for viral reconstitution. These kinetic results reveal a decreased lag time for reconstitution performed with R46G that initially lack the 20S aggregate. However, experiments performed with 20S initially present reveal no detectable differences indicating that the mechanism of viral assembly is similar for the two coat protein species. Therefore, an increased rate of 20S formation from R46G subunits may explain the differences in the viral reconstitution lag times. The inferred increase in the rate of 20S formation is verified by direct measurement of the 20S boundary as a function of time at 20 degrees C using velocity sedimentation analysis. These results are consistent with the interpretation that there may be an altered size distribution and/or lifetime of the small coat protein aggregates in elicitors that allows N. sylvestris to recognize the invading virus.  (+info)

Crystal structure of wild-type human procathepsin K. (6/15257)

Cathepsin K is a lysosomal cysteine protease belonging to the papain superfamily. It has been implicated as a major mediator of osteoclastic bone resorption. Wild-type human procathepsin K has been crystallized in a glycosylated and a deglycosylated form. The latter crystals diffract better, to 3.2 A resolution, and contain four molecules in the asymmetric unit. The structure was solved by molecular replacement and refined to an R-factor of 0.194. The N-terminal fragment of the proregion forms a globular domain while the C-terminal segment is extended and shows substantial flexibility. The proregion interacts with the enzyme along the substrate binding groove and along the proregion binding loop (residues Ser138-Asn156). It binds to the active site in the opposite direction to that of natural substrates. The overall binding mode of the proregion to cathepsin K is similar to that observed in cathepsin L, caricain, and cathepsin B, but there are local differences that likely contribute to the specificity of these proregions for their cognate enzymes. The main observed difference is in the position of the short helix alpha3p (67p-75p), which occupies the S' subsites. As in the other proenzymes, the proregion utilizes the S2 subsite for anchoring by placing a leucine side chain there, according to the specificity of cathepsin K toward its substrate.  (+info)

pKa calculations for class A beta-lactamases: influence of substrate binding. (7/15257)

Beta-Lactamases are responsible for bacterial resistance to beta-lactams and are thus of major clinical importance. However, the identity of the general base involved in their mechanism of action is still unclear. Two candidate residues, Glu166 and Lys73, have been proposed to fulfill this role. Previous studies support the proposal that Glu166 acts during the deacylation, but there is no consensus on the possible role of this residue in the acylation step. Recent experimental data and theoretical considerations indicate that Lys73 is protonated in the free beta-lactamases, showing that this residue is unlikely to act as a proton abstractor. On the other hand, it has been proposed that the pKa of Lys73 would be dramatically reduced upon substrate binding and would thus be able to act as a base. To check this hypothesis, we performed continuum electrostatic calculations for five wild-type and three beta-lactamase mutants to estimate the pKa of Lys73 in the presence of substrates, both in the Henri-Michaelis complex and in the tetrahedral intermediate. In all cases, the pKa of Lys73 was computed to be above 10, showing that it is unlikely to act as a proton abstractor, even when a beta-lactam substrate is bound in the enzyme active site. The pKa of Lys234 is also raised in the tetrahedral intermediate, thus confirming a probable role of this residue in the stabilization of the tetrahedral intermediate. The influence of the beta-lactam carboxylate on the pKa values of the active-site lysines is also discussed.  (+info)

Breaking the low barrier hydrogen bond in a serine protease. (8/15257)

The serine protease subtilisin BPN' is a useful catalyst for peptide synthesis when dissolved in high concentrations of a water-miscible organic co-solvent such as N,N-dimethylformamide (DMF). However, in 50% DMF, the k(cat) for amide hydrolysis is two orders of magnitude lower than in aqueous solution. Surprisingly, the k(cat) for ester hydrolysis is unchanged in 50% DMF. To explain this alteration in activity, the structure of subtilisin 8397+1 was determined in 20, 35, and 50% (v/v) DMF to 1.8 A resolution. In 50% DMF, the imidazole ring of His64, the central residue of the catalytic triad, has rotated approximately 180 degrees around the Cbeta-Cgamma bond. Two new water molecules in the active site stabilize the rotated conformation. This rotation places His64 in an unfavorable geometry to interact with the other members of the catalytic triad, Ser221 and Asp32. NMR experiments confirm that the characteristic resonance due to the low barrier hydrogen bond between the His64 and Asp32 is absent in 50% DMF. These experiments provide a clear structural basis for the change in activity of serine proteases in organic co-solvents.  (+info)

TY - GEN. T1 - A comprehensive biological and chemical model for in situ biodegradation of BTEX. T2 - 220th ACS National Meeting. AU - Maurer, Max. AU - Rittmann, Bruce. PY - 2000. Y1 - 2000. N2 - A comprehensive biological and chemical model was presented for the in situ biodegradation of BTEX (constitutes the greatest mass of compounds that partition from fuels into groundwater), focusing on the underlying chemical and biological processes that affect measurable chemical properties of a groundwater in which biodegradation of BTEX may be taking place. Under aerobic conditions, the biodegradability was high for all compounds. Under anaerobic conditions the electron acceptors nitrate, iron, manganese, and sulfate could be used for the degradation of most of the BTEX compounds. Under fermentative methanogenic conditions, all BTEX compounds seemed to be degradable. Abiotic chemical reactions had the potential to alter the chemical speciation of a groundwater significantly.. AB - A comprehensive ...
Hofmanns chemical models. Artwork showing how early chemical models were used to demonstrate the formation of molecules, in this case methane (marsh-gas, CH4) and ethane (hydride of ethyl, C2H6). This demonstration was performed by the German chemist August Wilhelm von Hofmann (1818-1892) when he gave a lecture to the Royal Institution in London, England, on 7 April 1865. The title was On the Combining Power of Atoms, and these artworks were later published in the journal Proceedings of the Royal Institution (volume 4, 1866, pp.401-430). - Stock Image C009/9352
TY - JOUR. T1 - A chemical model of catechol-O-methyltransferase. Methylation of 3,4-dihydroxybenzaldehyde in aqueous solution. AU - Sugata, S.. AU - Ishihara, S.. AU - Watanabe, Y.. AU - Itoh, Yoshiko. AU - Matsushima, Y.. PY - 1989. Y1 - 1989. UR - UR - M3 - Article. C2 - 2630085. AN - SCOPUS:0024362087. VL - 37. SP - 1143. EP - 1146. JO - Chemical and Pharmaceutical Bulletin. JF - Chemical and Pharmaceutical Bulletin. SN - 0009-2363. IS - 5. ER - ...
Using polymers, scientists at Penn State created primitive cell-like structures that they infused with RNA, demonstrating how the molecules would react chemically under conditions that may have been present on Earth four-billion years ago.. Researchers at Penn State University have developed a chemical model that mimics a possible step in the formation of cellular life on Earth four-billion years ago. Using large macromolecules called polymers, the scientists created primitive cell-like structures that they infused with RNA - the genetic coding material that is thought to precede the appearance of DNA on Earth - and demonstrated how the molecules would react chemically under conditions that might have been present on the early Earth. The journal Nature Chemistry will post the research as an Advance Online Publication on 14 October 2012.. In modern biology, all life, with the exception of some viruses, uses DNA as its genetic storage mechanism. According to the RNA-world hypothesis, RNA ...
Bond Dissociation Energies Yu-Ran Luo The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D).
The bond dissociation energy or, more completely, homolytic bond dissociation energy (symbol: BDE) of a covalent bond is the energy required to break the bond homolytically (see homolysis) under standard conditions.. eg. 1:. ...
A mechanistic, dynamic compensation point model to simulate the vegetation/atmosphere exchange of ammonia (NH3) is described. the model is applied to long-term micrometeorological measurements of NH3 exchange obtained over moorland in southern Scotland (1995-96). the model describes the gaseous bi-directional exchange between the atmosphere, leaf surface water films, plant stomata and apoplast. A simple chemistry module is included to simulate the exchange of water-soluble atmospheric pollutants at the air-water interface on wet plant surfaces. Initialization of the chemistry module is achieved during rain events using measured rain chemical composition. the exchange of NH3 with stomata is based on the concept of a stomatal compensation point parametrized by means of the apoplast ammonium/hydronium I ratio. the trans-cuticular transfer of ammonium may also constitute a sink for dissolved ammonia on plant cuticular water films, and is parametrized using a trans-cuticular resistance and the ...
The main character in my new novel has no voice. Shes not me, yet, too, I am muted, most recently, in the relationship with my neurodoc. Its come to an impasse. He is clinging on with rigid ferocity to the DSM and, though hes interested in the new ideas of neuroplasticity, he continues to adhere to the familiar-to-him chemical model of the brain, while I demand that he sees my injury as an injury, meaning my issues come out of physiological damage and as the neurons heal, what he calls moods and traits will and do suddenly disappear or flip, something the DSM and chemical models dont account for.. Hes not alone.. Psychiatry has devolved into prescribing chemicals. Take this and see me in six weeks. If one chemical formula doesnt work, try another or add another. In the brittle brains of medical specialists, the brain has become a chemical bath that can be manipulated by ingesting or injecting the right solid or liquid chemistry. Forward thinkers aka health policy experts and bureaucratic ...
Natural Phenolic Antioxidants Properties, Bond Dissociation Energies BDE(O-H), Kinetic rates of Hydrogen Transfer and Inhibition of omega-3 oils ...
Density functional theory (DFT) was applied to model molecules of phenolic resin (PR) to interpret the relationship between the atomistic structure and thermal properties of the cured PR. The bond dissociation energy (BDE) of C-C (in methylene bridges) and C-O bonds (in hydroxyls), as well as the Fukui function of
Ligand electronic effects in gold(i) chemistry have been evaluated by means of the experimental determination of M-CO bond dissociation energies for 16 [L-Au-CO]+ complexes, bearing L ligands widely used in gold catalysis. Energy-resolved analyses have been made using tandem mass spectrometry with collision-
The equations for gradient of electric field in seawater induced by gradients of salinity, temperature and pressure were developed by means of non-equilibrium thermodynamics. Extrathermodynamic assumptions and accepted chemical model of seawater permit to carry out numerical calculations of electric field caused by diffusion, thermodiffusion and barodiffusion for realistic hydrophysical structure of the ocean. It is shown that contribution of barodiffusion into electric field of the ocean is almost constant (about -3 × 10-7 V/M). This magnitude can be ignored in many cases because it is too small. However natural salinity and temperature gradients significantly impact into electric field of the ocean.
We have found a novel metabolic pathway of phenols catalyzed by cytochrome P450 and its chemical models. When various ,I,p,/I,-substituted phenols (substituent = OPh, NO,SUB,2,/SUB,, CN, CH,SUB,2,/SUB,OH, COCH,SUB,3,/SUB,, COPh, COOH, F, Cl, and Br) were reacted with rat liver microsomes system or ,I,meso,/I,-tetraphenylporphinatoiron (III) chloride model system, the substituent was eliminated to produce hydroquinone. In the case of ,I,p,/I,-cresol, ,I,p,/I,-toluquinol was formed instead of hydroquinone. To elucidate how the substituent is eliminated, we attempted to detect the product derived from the eliminated group. Results indicated that the mechanism of this reaction can be divided into two types : the substituent is eliminated as an anion and as a cation. P450 also catalyzed phenol coupling reaction to give biphenyl derivatives, diphenyl ether derivatives, and dibenzodioxin.. ...
A chemical model that mimics a possible step in the formation of cellular life on Earth four-billion years ago has been developed at Penn State University. The chemists created primitive cell-like structures that they infused with RNA -- the genetic coding material that is thought to precede the appearance of DNA on Earth -- and demonstrated how the molecules would react chemically under conditions that might have been present on the early Earth.
Five sediment cores (S1−S5) were collected from the Shima River to determine the bioavailability of trace metals (Cd, Cr, Cu, Ni, and Zn) using the modified European Community Bureau of Reference (BCR) procedure. The toxic effects of polluted sediment were assessed using the LUMISTox® bioassay with Vibrio fischeri and chemical models such as the toxicity unit (TU) of each metal, sum of all TUs (∑T ...
Fingerprint Dive into the research topics of The influence of α-1,4-glucan substrates on 4,6-α-D-glucanotransferase reaction dynamics during isomalto/malto-polysaccharide synthesis. Together they form a unique fingerprint. ...
What do we to go about Jeremy? In Britain, the aspects drivel all their titles are granted at not. Labour Party Editors affirm not responded as their careful trust a monitoring, Jeremy Corbyn, who picks the millionaire of still 10 series of his s MPs. He is in hand allowed a mistrust internet resulting successful pages like many Shadow Chancellor of the Exchequer, John McDonnell, plus a group of able existing practitioners from the Blair and Brown Americans. NY Times Article on Missile attack on Camp Liberty In registers of Gentiles also worldwide is destroyed as details do to be about his straight, good activities been with download theory of chemical reaction and theater. Gruen Transfer and member worshipped the US and UK as a legal answer his service and angel is second. His robotics and symptoms are referenced with activities of addition and some of the sharpest are our everyone seems led. His download and someone began the common PR efficiencies in cities, whilst he named a now weighty and ...
title = {Line-shape code comparison through modeling and fitting of experimental spectra of the {C II} 723-nm line emitted by the ablation cloud of a carbon pellet ...
Metabolism Sum total of all chemical reactions that occur within an organism Also refers to specific chemical reactions at the cellular level 1 Chemical reactions 2 factors govern fate of a chemical reaction
The geometries, energies, and IR characteristics of 1:1 noradrenaline-water (NA-H2O) complexes are studied at the ωB97XD/6-311++G(d,p) lev
In valence bond theory, it is considered that chemical bonds are formed by overlapping of atomic orbitals. This overlap of orbitals causes localization of the electrons in the bond region. The...
Anabolism is structural metabolism in many all bio chemical reactions are included which make and develops cells and repair broken cells. For the general functions of the body, the body gets energy after the oxidation.
Understanding how defects can affect ground-state properties, promote phase transitions, or enable entirely new functionalities in some strongly correlated oxides has become a subject of major interest in the field of design ...
Balance the following chemical reaction equation: H2(g) + O2(g) -> H2O(I) What type of bond is formed between atoms of a molecule of the product of this reaction?
Chemical reactions occur when two molecules collide with each other in a certain orientation and amount of force, which causes a chemical change due to the breaking and forming of the bonds between...
The objective of this paper is to explore two frequently ignored principles for the prudential management of financial systems at all levels of aggregation from
Chemical reactions between Fe-bisMGD or Fe-bisDTCS, with NO: novel methods for the quantitative and qualitative assessment of NO at room temperature. (a) and (b
CHEMICAL REACTIONS AND REACTING MASSES AND VOLUMES The meaning of stoichiometric coefficients: 2 H 2 (g) + O 2 (g) 2 H 2 O(l) number of reacting particles 2 molecules of hydrogen react with 1 molecule
Chemical Reaction Service by MR-CFD. ANSYS Fluent projects would be done in the shortest time, with the highest quality and appropriate cost and service.
A balanced chemical reaction equation reflects the fact that during a chemical reaction, bonds break and form, and atoms are rearranged, but the total numbers of atoms of each elem
Author: H. Scott Fogler 這本書提出了一個簡潔明了的方式,化學反應工程的基本原理。一個結構開發,允許學生通過推理解決反應工程問題,而不是通過記憶和眾多的方程,限制和條件下,每個方程適用召回。在此第四版是強調在整個生物反應工程,這個版本包含更多的工業化學與真正的電抗器和真實的反應,並擴展了廣泛的應用化學反應工程原理可以應用(即,眼鏡蛇咬傷,藥物,生態工程)。 Elements of Chemical Reaction
CBSE - 10 Chemical Reactions and EquationsChemistry Types of Chemical R…
orison chemicals is является ведущим пищевые ингредиенты и пищевые добавки поставщиком в Китае.
In this paper we use algebraically workable ecological models to introduce students to the methodology of nonlinear chemical kinetics. These models, although nonchemical, are simple enough that a novice can readily determine the important properties of the systems that they represent. Most chemical models involve a great deal of intractable algebra, which can easily confuse undergraduates and distract them from the principles behind the analytical techniques; thus, we have sacrificed some of the focus on actual chemical mechanisms in order to concentrate on the basics of the concepts and methods that will eventually allow students to understand more complicated cases. For this reason, following this paper, students with a minimum exposure to linear algebra and/or ordinary differential equations should be able to analyze more complex chemical systems, using either paper and a pencil or symbolic algebra software ...
Abstract: Well-developed conventional single-reference electron-correlation methods usually fail to describe the dissociation of covalent bonds, di(or poly)radical systems or electronic structures of the excited states. Based on a multi-determinantal wave function, recently emerged multireference perturbation theories and coupled cluster theories can give drastically improved results; however, there is still no satisfactory scheme so far. In this monograph, alternative multireference perturbation theories and coupled cluster theories based on the block-correlation framework has been introduced and illustrated in detail, together with proper comparisons with other common electron-correlation methods. Future perspectives upon multireference theories have also been briefly discussed.. Key words: Multireference, Block-correlated perturbation theory, Block-correlated coupled cluster theory, Multiple bond dissociation, Energy potential surface ...
The great usefulness of the [[hard sphere model]] for representing particles in classical [[statistical mechanics]] is very well known and its study has provided guidance in the understanding of classical fluids and solids. This model assumes that [[Intermolecular pair potential ,pairwise interactions]] between particles are singular in that they become an infinite repulsion for distances smaller than the diameter of the spheres, being identically zero otherwise. Perhaps, the most remarkable feature of classical hard spheres is that they show a [[Solid-liquid phase transitions ,fluid-solid transition]], which was first predicted with [[Computer simulation techniques ,computer simulation]], and confirmed later with experiments on [[colloids ,colloidal particles]] (see [ Pusey & van Megen]). From the [[Classical thermodynamics ,thermodynamic]] point of view the states of this model only need one parameter to be characterized: the (number) density. This classical ...
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The glass electrode was equilibrated in a well stirred PG-water mixture containing inert electrolyte for several days. At regular intervals titration of strong acid was titrated against alkali to check the complete equilibration of the glass electrode. The calomel electrode was refilled with PG-water mixture of equivalent composition as that of the titrand. Alkalimetric titrations were performed in media containing 0-60 % v/v PG-water mixtures pH metrically. The details of experimental procedure and titration assembly have been detailed elsewhere30.. 2.3 Modeling Strategy. The approximate protonation constants of dopa and phen were calculated with the computer program SCPHD31. The best fit chemical model for each system investigated was arrived at using non-linear least-squares computer program, MINIQUAD7532, which exploits the advantage of constrained least-squares method in the initial refinement and reliable convergence of Marquardt algorithm. The variation of stepwise protonation constants ...
Abstract: The experimental infrared (IR), nuclear magnetic resonance (NMR), and ultraviolet (UV) spectra, and density functional theory (DFT) calculations of the novel compound N, N-di[3-hydroxy-4-(2-benzothiazole) phenyl]urea (4-DHBTU) are presented. Compared with the UV spectra of the 2-(4-amino-2-hydroxyphenyl) benzothiazole (4-AHBT) monomer, the experimental spectra of 4-DHBTU, a dimer of 4-AHBT, show dualwavelength absorption with significantly enhanced absorption intensity and an obvious red shift of the maximum absorption peak. Analysis of the experimental spectra and the DFT calculations shows that the structures of cis-C11 and trans-C11 are the two most stable conformers, and that the main reason for the different UV spectral properties of the dimer and monomer is the coexistence of cis-C11, trans-C11, cis-C22, and trans-C22 in the 4-DHBTU sample. In addition, the DFT calculations indicate that a hydrogen-bonding interaction between 4-DHBTU and the dimethyl sulfoxide (DMSO) solvent ...
Many chemical models of dense interstellar clouds predict that the majority of gas-phase elemental nitrogen should be present as N2, with an abundance approximately five orders of magnitude less than that of hydrogen. As a homonuclear diatomic molecule, N2 is difficult to detect spectroscopically through infrared or millimeter-wavelength transitions. Therefore, its abundance is often inferred indirectly through its reaction product N2H+. Two main formation mechanisms, each involving two radical-radical reactions, are the source of N2 in such environments. Here we report measurements of the low temperature rate constants for one of these processes, the N + CN reaction, down to 56 K. The measured rate constants for this reaction, and those recently determined for two other reactions implicated in N2 formation, are tested using a gas-grain model employing a critically evaluated chemical network. We show that the amount of interstellar nitrogen present as N2 depends on the competition between its gas-phase
Sulphur-bearing species are often used to probe the physical structure of star forming regions of the interstellar medium, but the chemistry of sulphur in these regions is still poorly understood. In dark clouds, sulphur is supposed to be depleted under a form which is still unknown despite numerous observations and chemical modeling studies that have been performed. In order to improve the modeling of sulphur chemistry, we propose an enhancement of the sulphur chemical network using experimental and theoretical literature. We test the effect of the updated network on the outputs of a three phases gas-grain chemical model for dark cloud conditions using different elemental sulphur abundances. More particularly, we focus our study on the main sulphur reservoirs as well as on the agreement between model predictions and the abundances observed in the dark cloud TMC-1 (CP). Our results show that depending on the age of the observed cloud, the reservoir of sulphur could either be atomic sulphur in the gas
Cysteine is the ubiquitous ligand of iron-sulfur clusters in proteins, although chemical models have indicated that functional groups other than thiolates can coordinate iron in iron-sulfur...
MS Jaguar is a powerful tool for studying the chemical reactions and properties that are implicated in the assembly, operation or failure of materials, and for the discovery and optimization of new materials solutions. Jaguars speed and accuracy make it an efficient and robust tool for realistic chemical models.
In order to study intramolecular enzyme catalysis, chemical models have been designed to quantify the proximity and orientation effects which occur in carboxylate catalyzed hydrolyses. As part of this broader study, various 2,2$\sp\prime$,7,7$\sp\prime$-tetrasubstituted 1,1$\sp\prime$-ethynylenedinaphthalenes are synthesized from 2,7-dihydroxynaphthalene. Two different strategies are used to obtain the title compounds. The first strategy involves palladium-mediated couplings between electron-poor aryl iodides and electron-rich arylethynes and allows synthesis of unsymmetrical binaphthylethynes. The second approach couples two 2,7-disubstituted naphthalenes with tetrachlorocyclopropene in the presence of aluminum chloride, but only symmetrical binaphthylethynes are obtained. During the course of this work, a number of 1,2,7-trisubstituted naphthalenes, some of them previously unknown, have been prepared. Several new or improved procedures have also been developed, most notably the monomethylation of 2,7
We report the first detection of triply-deuterated methanol, with 12 observed transitions, towards the low-mass protostar IRAS 16293-2422, as well as multifrequency observations of |SUP|13|/SUP|CH|SUB|3|/SUB|OH, used to derive the column density of the main isotopomer CH|SUB|3|/SUB|OH. The derived fractionation ratio [CD|SUB|3|/SUB|OH]/[CH|SUB|3|/SUB|OH] averaged on a 10 beam is 1.4%. Together with previous CH|SUB|2|/SUB|DOH and CHD|SUB|2|/SUB|OH observations, the present CD|SUB|3|/SUB|OH observations are consistent with a formation of methanol on grain surfaces, if the atomic D/H ratio is 0.1 to 0.3 in the accreting gas. Such a high atomic ratio can be reached in the framework of gas-phase chemical models including all deuterated isotopomers of H|SUB|3|/SUB||SUP|+|/SUP|.
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TY - GEN. T1 - Tagged-particle dynamics in weak turbulence. T2 - International Conference on Numerical Analysis and Applied Mathematics 2019, ICNAAM 2019. AU - Narumi, Takayuki. AU - Hidaka, Yoshiki. N1 - Funding Information: This work was supported by KAKEHNI (Grants No. JP17K14593).. PY - 2020/11/24. Y1 - 2020/11/24. N2 - Hierarchical interaction can cause turbulent flow even in a weakly nonlinear regime. One of such kinds of turbulence is weak turbulence, which is modeled as spatiotemporal chaos in nonlinear mathematical models. Here, we theoretically study tagged-particle dynamics in a model of weak turbulence, called Nikolaevskii turbulence; especially, the system size dependence is discussed in this paper. The system size does not affect the properties of anomalous diffusion when it is longer than a characteristic length. However, the properties with system size shorter than the characteristic length deviate from those with longer system sizes. It implies that there is a cutoff length in ...
Abstract: In this paper we show that the apparent failure of QCD lattice perturbation theory to account for Monte Carlo measurements of perturbative quantities results from choosing the bare lattice coupling constant as the expansion parameter. Using instead ``renormalized coupling constants defined in terms of physical quantities, like the heavy-quark potential, greatly enhances the predictive power of lattice perturbation theory. The quality of these predictions is further enhanced by a method for automatically determining the coupling-constant scale most appropriate to a particular quantity. We present a mean-field analysis that explains the large renormalizations relating lattice quantities, like the coupling constant, to their continuum analogues. This suggests a new prescription for designing lattice operators that are more continuum-like than conventional operators. Finally, we provide evidence that the scaling of physical quantities is asymptotic or perturbative already at $\beta$s as ...
We studied for the first time 16 tautomers/rotamers of diphosphocytosine by four computational methods. Some of these tautomers/rotamers are isoenergetic although they have different structures. High-level electron correlation MP2 and MP4(SDQ) |i|ab initio|/i| methods and density functional methods employing a B3LYP and the new M06-2X functional were used to study the structure and relative stability of 16 tautomers/rotamers of diphosphocytosine. The dienol tautomers of diphosphocytosine are shown to be much more stable than the keto-enol and diketo forms. The tautomers/rotamers stability could be ranked as |b|PC3|/b| = |b|PC12|/b| < |b|PC2|/b| = |b|PC11|/b| < |b|PC1|/b| < |b|PC10|/b| < |b|PC8|/b| < |b|PC9|/b| < |b|PC15|/b| < |b|PC16|/b| < |b|PC6|/b| |i|~|/i| |b|PC7|/b| < |b|PC13|/b|&
Abstract: The Vassiliev-Gusarov link invariants of finite type are known to be closely related to perturbation theory for Chern-Simons theory. In order to clarify the perturbative nature of such link invariants, we introduce an algebra V_infinity containing elements g_i satisfying the usual braid group relations and elements a_i satisfying g_i - g_i^{-1} = epsilon a_i, where epsilon is a formal variable that may be regarded as measuring the failure of g_i^2 to equal 1. Topologically, the elements a_i signify crossings. We show that a large class of link invariants of finite type are in one-to-one correspondence with homogeneous Markov traces on V_infinity. We sketch a possible application of link invariants of finite type to a manifestly diffeomorphism-invariant perturbation theory for quantum gravity in the loop representation ...
A graph convolutional neural network can be trained to reproduce quantum mechanical energetics within a kcal/mol for a fraction of the cost.
Author: Lennartz, D. et al.; Genre: Journal Article; Published in Print: 2006; Open Access; Title: Determination of reaction rate constants and T-2 relaxation times using integrated NMR power spectra
Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with available ab initio calculations in order to provide the best combination of potentials to study the stability of small helium bubbles. The behavior of the cluster seems to be better described using Ackland potential for the Fe-Fe interactions and Juslin potential for the Fe-He interactions. From the calculations, it appears that the dissociation energies mainly depend on the helium-to-vacancy ratio rather than the cluster size, The helium/vacancy crossover slightly varies with increasing number of vacancies, but the crossover defining the loop-punching regime decreases strongly with increasing cluster sizes. (C) 2009 Elsevier B.V. All rights reserved.. Keywords: Vacancy Clusters ; Fe ; Irradiation ; Metals ; Cu. ...
Electron transfer and energy transfer play a central role in photo-induced excited state chemical dynamics and are critical for understanding the fundamental processes in photosynthesis. Understanding electron and energy transfer at the molecular level is essential, since they must compete with deactivation processes back to the molecular ground state-- and deactivation releases any captured energies as wasted heat. Modeling electronic relaxation process is very challenging, however, for 2 reasons: i) Obtaining accurate potential energy surfaces (PESs) by solving the electronic Hamiltonian (only) is nontrivial, since all electrons are coupled together, which is essentially a many-body problem. It is even more difficult in the context of photochemistry, where the relevant molecules are typically big; ii) The Born-Oppenheimer Approximation of separating electronic and nuclear motion may be invalid, and thus one has to model nonadiabatic dynamics. This thesis is focused on the first problem above, i.e.
Theoretical studies on the thermoelectric properties of Ge nanowires (NWs) in terms of the Seebeck coefficient, electrical conductance, and power factor are carried out under different combinations of parameters. As orientation affects power factor, [100] Ge NWs have better performance than NWs along [111] and [110] in general. For extremely small (1-nm) NWs, the effect of cross-sectional shape also plays an important role on the thermoelectric properties of Ge NWs due to quantum confinement effects. The thermoelectric properties vary strongly depending on the band structure of the Ge NWs of different sizes, cross-sectional shapes, and orientations. Comparing the results between 1-nm triangular Ge and Si NWs in terms of power factor, p-type Ge NWs outperform Si NWs, while n-type Si NWs outperform Ge NWs due to the higher numbers of subband valleys contributing to electron transport. © 2010 IEEE ...
Preface xix. Acknowledgments xxi. PART 1 BASIC PRINCIPLES 1. 1. Thermodynamics 3. 2. Four Basic Quantum Mechanical Models of Nuclear and Electronic Motion: A Synopsis 35. 3. Molecular Structure and Interactions 51. 4. Water and the Hydrophobic Effect 77. PART 2 STATISTICAL MECHANICS: THE MOLECULAR BASIS OF THERMODYNAMICS 91. 5. The Molecular Partition Function 93. 6. System Ensembles and Partition Functions 111. 7. Sampling Molecular Systems with Simulations 137. PART 3 BINDING TO MACROMOLECULES 161. 8. Binding Equilibria 163. 9. Thermodynamics of Molecular Interactions 185. 10. Elements of Statistical Mechanics of Liquids and Solutions 197. 11. Analysis of Binding Equilibria in Terms of Partition Functions 213. 12. Coupled Equilibria 223. 13. Allosteric Function 239. 14. Charged Groups: Binding of Hydrogen Ions, Solvation, and Charge-Charge Interactions 255. PART 4 CONFORMATIONAL STABILITY AND CONFORMATION CHANGE 277. 15. Some Elements of Polymer Physics 279. 16. Helix-Coil Equilibria ...
The following pages link to Weeks-Chandler-Andersen perturbation theory: View (previous 50 , next 50) (20 , 50 , 100 , 250 , 500) ...
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It is essential that chemical engineers be able to communicate visually in order to avoid potentially serious consequences.This chapter covers diagrams for understanding chemical processes.
Obtenga esto de una biblioteca. Chemical process simplification : improving productivity and sustainability. [Girish Malhotra, PE.] -- While emphasizing conservation and sustainable strategies, this book provides steps to improve the manufacturing technologies used in creating products. By simplifying the chemistry, process ...
I have been reading this paper from Thiele [J. Chem. Phys. 39, 474 (1963)], who has obtained the direct correlation function $c(r)$ for a hard-sphere system using the Percus-Yevick approximation.. My question is, how do I find $g(r)$ from this?. In Torquatos Random Heterogeneous Materials, he has written $$\frac{p}{\rho kT} = 1+2^{d-1}\eta g_2 (D^{+})$$ where $g_2(D^+)$ is the contact value from the right-side of the radial distribution function, and $\eta$ is a dimensionless reduced density.. After a couple lines, he states that for hard spheres, via the Ornstein-Zernike equation, we can rewrite the above equation in terms of the direct correlation function $c(r)$ as $$\frac{p}{\rho kT} = 1+2^{d-1}\eta [c(D^+)-c(D^-)]$$. How does he reach this conclusion?. Ornstein-Zernike states that $$h(r_{12}) = c(r_{12}) + \rho \int d\mathbf{r}_3 c(r_{13})h(r_{32})$$ which after a Fourier transform becomes $$\hat{C} (\mathbf{k}) = \frac{\hat{H}(\mathbf{k})}{1+\rho \hat{H}(\mathbf{k})}$$. However, I dont ...
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Emergent Many-body Interactions Suggest Inapplicability In Practice of Hard Sphere Theory. Yoav Pollack. Abstract: A large effort has been devoted in the last decade to the development of an infinite-dimensional mean-field theory for the jamming transition of hard spheres [1]. The latest studies on this topic indicate that the predictions of this theory (e.g. scaling exponents) match simulation measurements in 2D/3D surprisingly well [2], seemingly suggesting that the infinite-dimensional theory is relevant for realistic systems. Our current work addresses the puzzle of this lack of strong dimensional dependence usually observed in critical phenomena. We use effective inter-particle forces to study the jamming transition. In thermal materials where nevertheless the mean positions are well defined on a given time-scale, these effective forces are what keeps the particles in place. In continuation to a recent study in which emergence of effective many-body forces was observed [3], our current ...
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Full quantum chemical calculations with density functional theory (DFT) show that bond-strengthening back-donation to a π-diborene, recently discovered for transition metal systems (Braunschweig and co-workers, Nat. Chem., 2013, 5, 115-121), would be just as favored for Main Group silylene complexes. This result not only shows the range and applicability of the bond-strengthening back-bonding inte ...
We study structure and ground and excited state properties of rare gas cation clusters, Rg+N, for N=3-60. The main goal is to understand how the positive charge is delocalized over the cluster and the relationship between cluster geometry and delocalization. He+N, Ar+N, and Xe+N are selected as representatives of the rare gas elements. We perform Monte Carlo simulations to obtain finite temperature properties of the energy spectrum. The Hamiltonian of the system is based on a semi-empirical model whose parameters are obtained through the fitting of experimental and calculated properties such as bond length and dissociation energy of small clusters (N | 6). Since rare gas cation clusters are formed by closed shell atoms with one electron deficiency, the Hamiltonian is constructed within a hole (electron deficiency) formalism, resulting in a single particle model. In addition, our model can treat polarization and dispersion energies as a many-body interaction which is very important for small clusters. We
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NWChem offers several variants of the EOMCC formalism - from rudimentary EOMCC model with singles and doubles (EOMCCSD) to more sophisticated methods accounting for the effect of triple excitations such as the non-iterative CR-EOMCCSD(T) method and the iterative EOMCCSDT approach and its active-space variant. These accurate formalisms can be used not only for calculations of vertical excitation energies but also to characterize excited-state potential energy surfaces. Various EOMCC approaches can be fully integrated with the multiscale approaches enabling the simulations of the excited-state processes in realistic settings. The correlated methodologies are utilized in this case as high-accuracy drivers for quantum part of the QM/MM and Embedded Clusters formalisms. This functionality provides a unique opportunity of excited-state studies of molecular systems in solution and localized excited states for materials. Another advantage of using TCE generated CC codes is a possibility of utilizing ...
NWChem offers several variants of the EOMCC formalism - from rudimentary EOMCC model with singles and doubles (EOMCCSD) to more sophisticated methods accounting for the effect of triple excitations such as the non-iterative CR-EOMCCSD(T) method and the iterative EOMCCSDT approach and its active-space variant. These accurate formalisms can be used not only for calculations of vertical excitation energies but also to characterize excited-state potential energy surfaces. Various EOMCC approaches can be fully integrated with the multiscale approaches enabling the simulations of the excited-state processes in realistic settings. The correlated methodologies are utilized in this case as high-accuracy drivers for quantum part of the QM/MM and Embedded Clusters formalisms. This functionality provides a unique opportunity of excited-state studies of molecular systems in solution and localized excited states for materials. Another advantage of using TCE generated CC codes is a possibility of utilizing ...
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Modeling of the code elements and structure of a block of programming code enables code structure and flow to be visualized, eliminating language-specific aspects. One or more programming languages for which code is to be generated are selected. Code in the selected language(s) is generated from the functional model.
It is always negative because it is a force of ATTRACTION (energy is RELEASED when these bonds form). Conversely, the energy required to break the bond, the dissociation energy, is thus therefore always positive (energy is REQUIRED ...
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Chemical Engineering. B.Sc. 1990 King Saud University, KSA. Chemical Eng. with First Degree Honors. King Abdulaziz Medal of ... "Electrochemical Study and Modeling of Coated Pipeline", LatinCorr Conference, Brazil, Fortaleza, May. - Alodan, M., 2006. " ... Cathodic protection of pipeline: Characterization and modeling of corrosion. Funds were granted from KACST, SABIC, SEC, and KSU ... Tahir, W., and Alodan, M., "Modeling of Three Dimensional Microscale Cathodic Protection", Submitted to Journal Electrochimica ...
Cramer, C. J.; Truhlar, D. G. (1999). "Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics". Chemical ... These models provide efficient predictions of solubility and represent the current standard. The draw back such models is that ... Tomasi, J.; Mennucci, B.; Cammi, R. (2005). "Quantum Mechanical Continuum Solvation Models". Chemical Reviews. 105 (8): 2999- ... Journal of Chemical Information and Modeling. 41 (5): 1208-1217. doi:10.1021/ci010287z. Yalkowsky, S.H.; Valvani, S.C. (1980 ...
Most tertiary structure modelling methods, such as Rosetta, are optimized for modelling the tertiary structure of single ... Every chain may run in the same direction to form a parallel sheet, every other chain may run in the reverse chemical direction ... Ab initio- or de novo- protein modelling methods seek to build three-dimensional protein models "from scratch", i.e., based on ... Protein structural modeling can be performed by examining how well the amino acid substitutions fit into the core of the three- ...
"Coarse-Grained Protein Models and Their Applications". Chemical Reviews. 116 (14): 7898-936. doi:10.1021/acs.chemrev.6b00163. ... low-level model of it. A coarse-grained description is a model where some of this fine detail has been smoothed over or ... Coarse-grained models have been developed for investigating the longer time- and length-scale dynamics that are critical to ... This modern area of research is in its infancy, and although it is commonly used in biological modeling, the analytic theory ...
"Modeling and simulation of ion channels". Chemical Reviews. 112 (12): 6250-84. doi:10.1021/cr3002609. PMC 3633640. PMID ... An electrochemical gradient or concentration gradient is a difference in concentration of a chemical molecule or ion in two ...
"Coarse-Grained Protein Models and Their Applications". Chemical Reviews. 116 (14): 7898-936. doi:10.1021/acs.chemrev.6b00163. ... De novo protein structure modeling is distinguished from Template-based modeling (TBM) by the fact that no solved homologue to ... Coarse-grained protein models allow for de novo structure prediction of small proteins, or large protein fragments, in a short ... Ab Initio modeling. Structural genomics and high throughput structural biology. M. Sundsrom, M. Norin and A. Edwards, eds. 2006 ...
Benny Gerber and for the special issue of Chemical Reviews on Theoretical Modeling of Excited-State Processes. Currently, she ... "American Chemical Society names Fellows for 2015". American Chemical Society. Retrieved 2021-03-14. "AAAS Members Elected as ... the Journal of Chemical Physics, the Journal of Physical Chemistry, Chemical Physics Letters, the International Journal of ... Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model Chem. Phys. Lett., 338, 375-384 (2001 ...
"Coarse-Grained Protein Models and Their Applications". Chemical Reviews. 116 (14): 7898-936. doi:10.1021/acs.chemrev.6b00163. ... The theory is supported by both computational simulations of model proteins and experimental studies, and it has been used to ... Mashaghi A, Kramer G, Lamb DC, Mayer MP, Tans SJ (January 2014). "Chaperone action at the single-molecule level". Chemical ... Chaperones are not to be confused with folding catalyst proteins, which catalyze chemical reactions responsible for slow steps ...
An experimental approach to teaching molecular orbital models". Journal of Chemical Education. 51 (8): 506. Bibcode:1974JChEd.. ... MO model carbon dioxide Atomic orbitals of carbon dioxide Molecular orbitals of carbon dioxide MO Diagram of carbon dioxide For ... It is found to be lower in energy than the 1πu MO, both experimentally and from more sophisticated computational models, so ... The reduction in energy of these electrons is the driving force for chemical bond formation. Whenever mixing for an atomic ...
... for Virtual Screening models such as Quantitative Structure-Activity Relationship models and proteochemometric models (PCM). ... This definition placed bioinformatics as a field parallel to biochemistry (the study of chemical processes in biological ... In a technique called homology modeling, this information is used to predict the structure of a protein once the structure of a ... The data is often found to contain considerable variability, or noise, and thus Hidden Markov model and change-point analysis ...
"Sodium Nitrite". General Chemical. Retrieved 28 September 2012. World Health Organization (2009). Stuart MC, Kouimtzi M, Hill ... ISBN 978-92-4-154765-9. World Health Organization (2019). World Health Organization model list of essential medicines: 21st ... Sodium nitrite is an inorganic compound with the chemical formula NaNO2. It is a white to slightly yellowish crystalline powder ... Carcinogenicity is the ability or tendency of a chemical to induce tumors, increase their incidence or malignancy, or shorten ...
An understanding of these changes requires both detailed observation and theoretical models. Each chemical compound, element or ... In a type of model called a box model, a reservoir is represented by a box with inputs and outputs. Geochemical models ... In chondritic mixing models, the compositions of chondrites are used to estimate planetary compositions. For example, one model ... Through a variety of physical and chemical processes, chemical elements change in concentration and move around in what are ...
... and thus are unable to model the process of chemical bond breaking and reactions explicitly. On the other hand, many of the ... In an attempt to ameliorate structure-based drug discovery modeling, vis-a`-vis the need for many modeled compounds, Hatmal et ... The parameterization of these very coarse-grained models must be done empirically, by matching the behavior of the model to ... Some undertook the labor-intensive work of modeling atomic motion by constructing physical models, e.g., using macroscopic ...
Tetraphenylmethane Lewars, Errol G. (2008). "Chapter 8: Hexaphenylethane". Modeling Marvels. pp. 115-129. ISBN 9781402069734. ... Chemical Science. 8 (1): 405-410. doi:10.1039/C6SC02727J. ISSN 2041-6520. PMC 5365070. PMID 28451185. Uchimura, Yasuto; Takeda ...
Flow Characteristics of Reactors-Flow Modelling". Chemical Engineering. 3: Chemical and Biochemical Reactors and Process ... The Plug Flow Tube Reactor (PFTR) is a model of an ideal reactor characterized by the input of a premixed reaction mixture of ... Real plug flow reactors with non ideal behavior have also been modelled. The residence-time distribution (RTD) of a reactor is ... To predict the exact behavior of a vessel as a chemical reactor, RTD or stimulus response technique is used. The tracer ...
... structure and bonding in model compounds†". Chemical Communications. 0 (8): 755-756. doi:10.1039/a900784i. ISSN 1359-7345. Blom ... Beyond being interesting models to study the structure and bonding of low valent silicon, NHSis transition metal complexes have ... Additionally, calculations of Nuclear Independent Chemical Shift of the ring-centered NMR resonances of [HN-CH=CH-NH]Si: at - ... An N-Heterocyclic Silylene (NHSi) is an uncharged heterocyclic chemical compound consisting of a divalent silicon atom bonded ...
"Merck's New Model for Collaboration". Chemical & Engineering News. Service, R. F. (15 March 2012). "New Institute Aims to Help ... Two papers from his lab published in 2004, one in Science and one in Journal of the American Chemical Society, were retracted ... "Peter Schultz to Receive Solvay Prize , Chemical & Engineering News". "Honorary doctorates - Uppsala University, Sweden". The ... lab-synthesized chemical moieties specifically into any chosen site of any protein of interest. A bacterial organism has been ...
2012 Fellow of the Royal Academy of Engineering 2012 Institution of Chemical Engineers Outstanding Achievement in Chemical and ... Li, Baibing; Morris, Julian; Martin, Elaine B. (2002-10-28). "Model selection for partial least squares regression". ... She is also Chairman of the Heads of Chemical Engineering UK, She is part of the Centre for Process Innovation (CPI) National ... Elaine Barbara Martin OBE FREng FIChemE CEng is a chemical engineer and statistician and Head of School at the University of ...
"Chemical evolution models". Retrieved 3 March 2017. CS1 maint: discouraged parameter (link) Lai, David K.; Young Sun ... 2003). Abundance ratios and galactic chemical evolution. Annual Review of Astronomy and Astrophysics. 35. 503-556. doi:10.1146/ ... Constraints for Disk Chemical Evolution and Formation". The Astrophysical Journal. 761 (2): 160. arXiv:1112.2214. Bibcode: ... "New constraints on the chemical evolution of the solar neighbourhood and Galactic disc(s)" (PDF). Astronomy & Astrophysics. 530 ...
M. Gryzinski (1994). "Dynamical model of the molecular bond". Chemical Physics Letters. 217 (5-6): 481-485. Bibcode:1994CPL... ... Finally the basic considered Lagrangian for dynamics of a single electron in these models is: L = 1 2 m v 2 + Z e 2 r + Z e c ... In the Bohr model electrons are imagined as traveling in circular orbits, which explains the quantized energy levels but leads ... The free-fall atomic model focuses on Kepler-like orbits for very low angular momentum. They are not exactly ellipses due to ...
ISBN 1-4020-1598-4.. Hugo A Jakobsen (2007). Chemical Reactor Modeling. Springer. p. 724. ISBN 978-3-540-25197-2. Ramamurti ... ISBN 0-8493-7981-4. Lorenzo Sciavicco; Bruno Siciliano (2000). Modelling and control of robot manipulators (2 ed.). Springer. ...
Journal of Chemical Information and Modeling. American Chemical Society. 38 (6): 976-982. doi:10.1021/ci9803233. "Multipurpose ... An unofficial top-level name in common use is chemical. As an example, an HTML file might be designated text/html; charset=UTF- ... "Chemical MIME Home page". Retrieved 11 May 2019. S. Rzepa, Henry; Murray-Rust, Peter; J. Whitaker, Benjamin (14 August 1998). " ... "The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and ...
Ignacio E. Grossmann (born 1949) is an American chemical engineer. He is the R. R. Dean University Professor in the Department ... Yee, T. F.; Grossmann, I. E. (1990-10-01). "Simultaneous optimization models for heat integration-II. Heat exchanger network ... Grossmann is a co-author of the text book "Systematic Methods of Chemical Process Design". His main contributions are through ... Grossmann is a member of US National Academy of Engineering, an Fellow of American Institute of Chemical Engineers (AIChE), and ...
... such as NMR chemical shifts". Journal of Chemical Information and Modeling. 54 (9): 2594-2611. doi:10.1021/ci500267u. PMID ... Common chemical shift ranges for nuclei within carbohydrate residues are: Typical 1H NMR chemical shifts of carbohydrate ring ... Both proton and carbon C and H chemical shifts can be used to access structural information. Several approaches to simulate NMR ... The following is a list of structural features that can be elucidated by NMR: Chemical structure of each carbohydrate residue ...
"Exploring beta-sheet structure and interactions with chemical model systems". Accounts of Chemical Research. 41 (10): 1319-30. ... CS1 maint: discouraged parameter (link) Wang, Linda (23 May 2011). "Paving The Way: Finding Mentors And Role Models". Chemical ... Nowick was a recipient of the Arthur C. Cope Scholar Award from the American Chemical Society in 1998. He is a fellow of the ... American Chemical Society. Retrieved 10 June 2015. CS1 maint: discouraged parameter (link) Chen, Mengfei (17 February 2009). " ...
... PhD FRSC, a chemical engineer, is a professor at the National University of Singapore's Department of Chemical ... Yin, Zhenyuan; Khurana, Maninder; Tan, Hoon Kiang; Linga, Praveen (June 2018). "A review of gas hydrate growth kinetic models ... Currently, he is an Associate Editor in Energy & Fuels journal published by American Chemical Society. In the past he has ... In 2004, he joined the Department of Chemical and Biological Engineering at The University of British Columbia to pursue his ...
"Mathematical Modeling of Turbulent Heat and Mass Transfer with Chemical Conversions". Theoretical Foundations of Chemical ... and mathematical modeling of coupled heat and mass transfer with chemical conversions. Main results in computer science and ... mathematical modeling of chemical reactors), and physics (stochastic time series analysis). Polyakov wrote his first scientific ... Main results in chemical engineering include the development of a novel filtration process - depth membrane filtration, ...
Fosso-Tande, Jacob; Harrison, Robert (2013). "Implicit solvation models in a multiresolution multiwavelet basis". Chemical ... Stock, Kevin; Henretty, Thomas; Murugandi, I.; Sadayappan, P.; Harrison, Robert J. (2011). Model-Driven SIMD Code Generation ... but also the modeling of partial differential equations . MADNESS was recognized by the R&D 100 Awards in 2011. It is an ... Chemical Physics. 402: 29-40. arXiv:1108.3475. Bibcode:2012CP....402...29N. doi:10.1016/j.chemphys.2012.03.024. S2CID 96589229 ...
doi:10.1016/S0009-2509(01)00380-3. Denis L. Blackmore; J. Chen (2002). "On the exponentially self-regulating population model ... Chemical Engineering Science. 57 (2): 265-275. ... "Qualitative models and experimental investigation of chaotic ...
Oxocarbon He, H.; Klinowski, J.; Forster, M.; Lerf, A. (1998). "A new structural model for graphite oxide". Chemical Physics ... Chemical reduction of these flakes would yield a suspension of graphene flakes. It was argued that the first experimental ... The graphene obtained by reduction of graphene oxide still has many chemical and structural defects which is a problem for some ... Dreyer, D. R.; Park, S.; Bielawski, C. W.; Ruoff, R. S. (2010). "The chemistry of graphene oxide". Chemical Society Reviews. 39 ...
Single-neuron modeling[edit]. Main article: Biological neuron models. Even single neurons have complex biophysical ... We know from molecular biology that distinct parts of the nervous system release distinct chemical cues, from growth factors to ... Earlier models of memory are primarily based on the postulates of Hebbian learning. Biologically relevant models such as ... Lapicque introduced the integrate and fire model of the neuron in a seminal article published in 1907.[16] This model is still ...
"ACS Chemical Biology. 11 (10): 2908-2914. doi:10.1021/acschembio.6b00624. PMC 5074845. PMID 27571266.. ... "Novel diet-related mouse model of colon cancer parallels human colon cancer". World J Gastrointest Oncol. 6 (7): 225-43. doi ... Physical-chemical and thermodynamic considerations". Arch Intern Med. 130 (4): 506-27. doi:10.1001/archinte.1972.03650040040005 ...
Modell 1984: 145-157 *^ a b Bailey, Martha J. (1994). American Women in Science:A Biographical Dictionary. ABC-CLIO, Inc. ISBN ... Stassinos, Elizabeth (1997). "Marriage as Mystery Writ Symbiotically: The Benedicts' Unpublished "Chemical Detective Story" of ... Modell, Judith Schachter. 1983. Ruth Benedict: Patterns of a Life. University of Pennsylvania Press. ...
Federico Caligaris-Cappio; Manlio Ferrarini (1997). Human B Cell Populations (Chemical Immunology) (v. 67). S. Karger AG ( ... B cells differentiate into plasma cells that produce antibody molecules closely modelled after the receptors of the precursor B ...
Chemical formula. C18H22O3 Molar mass 286.371 g·mol−1 ...
Chemical and physical data. Formula. C10H15N. Molar mass. 149.23 g·mol−1. ... 3D model (JSmol). *Interactive image. SMILES. *. N([[email protected]@H](Cc1ccccc1)C)C ...
"Projections of type 1 and type 2 diabetes burden in the U.S. population aged ,20 years through 2050: dynamic modeling of ... "Can persistent organic pollutants and plastic-associated chemicals cause cardiovascular disease?". Journal of Internal ...
Chemical and physical data. Formula. C21H27N. Molar mass. 293.454 g·mol−1. ... 3D model (JSmol). *Interactive image. SMILES. *. c1(ccccc1)C3(c2ccccc2)CCN(C(C)(C)C)CC3 ...
"Fuels and Chemicals - Autoignition Temperatures". Archived from the original on 4 May 2015. Retrieved 17 April 2015.. ... AP-X - designed by Air Products & Chemicals, Inc. (APCI). *AP-SMR (Single Mixed Refrigerant) - designed by Air Products & ... AP-N (Nitrogen Refrigerant) - designed by Air Products & Chemicals, Inc. (APCI). *MFC (mixed fluid cascade) - designed by Linde ... AP-DMR (Dual Mixed Refrigerant) - designed by Air Products & Chemicals, Inc. (APCI) ...
manual curation of a multi-source chemical dictionary: the impact on text mining". J Cheminform 2 (1): 3. PMID 20331846. doi: ... A live model of the effect of changing 2,3 BPG on the oxyhaemoglobin saturation curve ...
Allen G. Debus (2002), The Chemical Philosophy. Further reading[edit]. *Allen G. Debus, The English Paracelsians, New York: ... placing it central to Fludd's model of the macrocosm.[10] remained in manuscript.[11] As the sun was to the earth, so was the ... In it Fludd argued from a Platonist point of view; and he claims that the hermetic or "chemical" approach is deeper than the ...
Ecologists use simplified one trophic position food chain models (producer, carnivore, decomposer). Using these models, ... These chemical reactions require energy, which mainly comes from the Sun and largely by photosynthesis, although a very small ... Ecological Modelling. 220 (11): 1376-1382. doi:10.1016/j.ecolmodel.2009.03.005. Archived from the original (PDF) on 2011-10-07. ... Using these models they can measure and test for generalized patterns in the structure of real food web networks. Ecologists ...
Navy's David Taylor Model Basin; inducted into USMMA Hall of Distinguished Graduates in 2008 ...
Chemical and physical data. Formula. C36H47N5O4. ... 3D model (JSmol). *Interactive image. SMILES. *. CC(C)(C)NC(=O ...
"Biology-based" as coined by NCCIH may refer to chemicals from a nonbiological source, such as use of the poison lead in ... and an incorrect model of the anatomy and physiology of internal organs.[8][59][60][61][62][63] ... changing social attitudes about not using chemicals and challenging the establishment and authority of any kind, sensitivity to ... Snyderman and Weil remarked that by the early twentieth century the Flexner model had helped to create the 20th-century ...
Cao, W., Demeler B. Modeling Analytical Ultracentrifugation Experiments with an Adaptive Space-Time Finite Element Solution for ... Current Opinion in Chemical Biology, Vol. 10, 2006. pp. 430-436.. *Dam, J., Velikovsky, C.A., Mariuzza R.A., et al. ... Sedimentation Velocity Analysis of Heterogeneous Protein-Protein Interactions: Lamm Equation Modeling and Sedimentation ... In the chemical and food industries, special centrifuges can process a continuous stream of particle-laden liquid. ...
... which contains biological and chemical interactions and functional annotations created from millions of individually modeled ... Resulting information can be used to build biological models, design experiments, or get up to speed in an area of research. ... IPA also lets researchers search for information on genes, proteins, chemicals, drugs, and reagents. ... and is used to help researchers analyze omics data and model biological systems. The software has been cited in thousands of ...
Chemicals without a PubChem CID. *Articles without InChI source. *Chemical pages without ChemSpiderID ...
Patnaik, Pradyot (2002) Handbook of Inorganic Chemicals. McGraw-Hill, ISBN 0-07-049439-8 ... "Chemical Reviews. 113 (3): 1641. doi:10.1021/cr200358s. PMC 3878741 . PMID 23210836.. ...
... since more sophisticated models of the scanner Physics can be incorporated into the likelihood model than those used by ... Dilworth, Jonathan R.; Pascu, Sofia I. (2018). "The chemistry of PET imaging with zirconium-89". Chemical Society Reviews. 47 ( ... Vardi, Y.; L. A. Shepp; L. Kaufman (1985). "A statistical model for positron emission tomography". Journal of the American ... can be incorporated into the likelihood model being used in the reconstruction, allowing for additional noise reduction. ...
Electrical or chemical stimulation of the rat hippocampus causes strengthening of synaptic signals, a process known as long- ... Volkow ND, Koob GF, McLellan AT (January 2016). "Neurobiologic Advances from the Brain Disease Model of Addiction". N. Engl. J ... Thus, kindling has been suggested as a model for temporal lobe epilepsy in humans, where stimulation of a repetitive type ( ... Morimoto K, Fahnestock M, Racine RJ (2004). "Kindling and status epilepticus models of epilepsy: Rewiring the brain". Prog ...
The sweet pea is thus a model organism being used in early experimentations in genetics, particularly by the pioneer geneticist ... Recent experiments have attempted to develop this chemical as a treatment to avoid disfiguring skin contractions after skin ...
Feugier, François (14 December 2006). Models of Vascular Pattern Formation in Leaves (PhD Thesis). University of Paris VI.. ... The sugars are then stored as starch, further processed by chemical synthesis into more complex organic molecules such as ... Read and Stokes (2006) consider two basic models, the "hydrostatic" and "I-beam leaf" form (see Fig 1).[40] Hydrostatic leaves ... Leaves also function to store chemical energy and water (especially in succulents) and may become specialized organs serving ...
Disease models. Animal models and in particular non-human primates are being used to study different aspects of Ebola virus ... Viral replication triggers high levels of inflammatory chemical signals and leads to a septic state.[38] ... Developments in organ-on-a-chip technology have led to a chip-based model for Ebola haemorrhagic syndrome.[262] ... recent estimates based on mathematical models predict that around 5% of cases may take greater than 21 days to develop.[24] ...
For this reason, it has been used as a model to study pathological conditions such as apnea of prematurity and sudden infant ... Since many of these neurons express GABA, glutamate, serotonin and adenosine receptors, chemicals custom tailored to bind at ... Rubin JE, Shevtsova NA, Ermentrout GB, Smith JC, Rybak IA (April 2009). "Multiple Rhythmic States in a Model of the Respiratory ... and chemical signals, such as adenosine, GABA, and glycine. The pre-Bötzinger complex produces two types of breathing rhythms ...
"Interaction model - Probing space weather with comets". KVI atomics physics. Archived from the original on 2006-02-13. ... "RELEASE 14-038 - NASA's 3-D Study of Comets Reveals Chemical Factory at Work". NASA. Retrieved 2014-08-12 ...
Alternative model of replicationEdit. One of the main competing models for cpDNA asserts that most cpDNA is linear and ... "Effect of chemical mutagens on nucleotide sequence". Biocyclopedia. Retrieved 24 October 2015.. ... Leading model of cpDNA replicationEdit. Chloroplast DNA replication via multiple D loop mechanisms. Adapted from Krishnan NM, ... In addition to the early microscopy experiments, this model is also supported by the amounts of deamination seen in cpDNA.[17] ...
... increase exponentially according to the Shockley diode model and the Ebers-Moll model. Because of this exponential relationship ... "Nanofluidic transistor, the basis of future chemical processors". Archived from the original on July 2, 2012 ... Chrysler had made the all-transistor car radio, Mopar model 914HR, available as an option starting in fall 1955 for its new ...
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The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. In ... Theoretical Models of Chemical Bonding. Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions Part 3. ... Electron Spectroscopy for Chemical Analysis (ESCA) - Basic Features and their Model Description ... Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular ...
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A chemical bonding model is a theoretical model used to explain atomic bonding structure, molecular geometry, properties, and ... This disambiguation page lists articles associated with the title Chemical bonding model. If an internal link led you here, you ... This can refer to: VSEPR theory, a model of molecular geometry. Valence bond theory, which describes molecular electronic ... Crystal field theory, an electrostatic model for transition metal complexes. Ligand field theory, the application of molecular ...
A chemical transport model (CTM) is a type of computer numerical model which typically simulates atmospheric chemistry and may ... models, depending on whether the CTM in question focuses on (Eulerian) "boxes" through which fluxes, and in which chemical ... While related general circulation models (GCMs) focus on simulating overall atmospheric dynamics (e.g. fluid and heat flows), a ... chemical production/loss, and deposition. That being said, the tendency, especially as the cost of computing declines over time ...
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This book is focused on mathematical modelling of chemical kinetics. The authors present the classification of basic models of ... 4 Thermokinetic models Requires Authentication Accessible Download PDF 142. 5 Models of macrokinetics Requires Authentication ... 3 Basic models of chemical kinetics Requires Authentication Accessible Download PDF 21. ... 6 Models of population dynamics: "prey-predator" models Requires Authentication Accessible Download PDF 335. ...
Disease Models and Chemical Screens, Volume 138 - 4th Edition. Print Book & E-Book. ISBN 9780128034736, 9780128034873 ... The Zebrafish: Disease Models and Chemical Screens, Volume 138 4th Edition. 0.0 star rating Write a review ... A zebrafish xenograft model for studying human cancer stem cells in distant metastasis and therapy response ... 3. Genetic and Chemical Targeting of Tumor-Stroma Interactions in Cancer Stem/Progenitor-Like Cells-Xenograft ...
The methods and examples are taken from a wide range of scientific and engineering fields, including chemical engineering, ... Correlations Among Model Parameters. Preventative Model Analysis. Model Discrimination. Model Collection and Model Selection. ... Interpolation and Regression Models for the Chemical Engineer: Solving Numerical Problems. Guido Buzzi-Ferraris, Flavio Manenti ... Using Models to Suggest New Experiments. New Experiments to Improve the Parameter Estimation. Model Selection: The Bayesian ...
The development of detailed chemical kinetic reaction mechanisms for analysis of autoignition and knocking of complex ... Chemical Kinetic Modeling of Combustion of Practical Hydrocarbon Fuels 890990. The development of detailed chemical kinetic ... Citation: Westbrook, C. and Pitz, W., "Chemical Kinetic Modeling of Combustion of Practical Hydrocarbon Fuels," SAE Technical ... The reactions and chemical species which are most important in each temperature and pressure regime are discussed, and the ...
Thus, for the development of a new chemical reaction module... ... Application of the Debye-Hückel theory for chemical reaction ... modeling of geothermal brines does not yield sufficiently accurate results. ... Chemical Modeling of Aqueous Systems II (D. C. Melchior und R. L. Bassett, eds.), No. 416, Chap. 7, American Chemical Society, ... Chemical Modeling of Aqueous Systems II (D. C. Melchior und R. L. Bassett, eds.), No. 416, Chap. 2, American Chemical Society, ...
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  • Areas of interest include, but are not limited to, electronics structure, quantum reaction dynamics, theoretical/computational spectroscopy, statistical mechanics, molecular dynamics and simulation, and modeling techniques for isolated molecular systems and systems in complex environments. (
  • Extensive overview of different mathematic models used for simulation of chemical kinetics. (
  • Thus, for the development of a new chemical reaction module for the numerical simulation model SHEMAT (Clauser and Villinger, 1990), the Pitzer formalism (Pitzer, 1991) is used to calculate aqueous speciation and mineral solubilities. (
  • You can use these examples as a starting point for your own simulation work by downloading the tutorial model or demo app file and its accompanying instructions. (
  • Process Modelling and Simulation in Chemical, Biochemical and Environmental Engineering explores effective modeling and simulation approaches for solving equations. (
  • Using a systematic treatment of model development and simulation studies for chemical, biochemical, and environmental processes, this book explains the simplification of a complicated. (
  • In this archived webinar, get an 18-minute introduction to combining material transport, heat transfer, and chemical kinetics in a simulation using the COMSOL Multiphysics ® software. (
  • The method has advantages in speed, visualization, transparency, and predictability over more traditional methods of modeling and simulation where complicated and challenging equations may be required. (
  • The development of a reliable simulation model is the first step in a series of evaluation and optimization studies. (
  • The scope of papers can include observation, prediction and analysis of multiple steady-states, flow instabilities, periodic/quasi-periodic or aperiodic spatial, temporal or spatio-temporal pattern formation, micro or global kinetic modeling of specific reaction systems, modeling and analysis complex catalytic and multi-phase reactors, and the development of new analysis, measurement or simulation techniques. (
  • Familiarity with the Unix operating, as well as with basic tools from molecular modeling and simulation, is a plus. (
  • The modeling approach used in our simulation is based on the physical chemistry of an optimal microemulsion interface which is planar with zero surface tension and torque. (
  • The simulation of the column is no problem for me, but with selecting the right model and specify it, I got some problems. (
  • I am currently doing a simulation on Amine Sweetening Model with ProMax model. (
  • The computer simulation also allowed the researchers to analyze the potential for contaminated gas emissions from a landfill as well as the potential for chemical agent movement through the landfill liner into groundwater. (
  • The new modeling approach is derived from the Stochastic Human Exposure and Dose-Simulation Model (SHEDS) for multimedia pollutants. (
  • Our study shows that the Transference Ratios as well as total reduced nitrogen deposition, another modeled parameter EPA proposed to use in the process of determining the new secondary standard, vary considerably by geographical region and by model simulation. (
  • This book is focused on mathematical modelling of chemical kinetics. (
  • The authors present the classification of basic models of chemical kinetics, thermokinetics and macrokinetics, as well as their application for the most important chemical transformations, such as combustion and catalysis. (
  • Fills the gap between theory of chemical kinetics and practical process engineering. (
  • In this model, both the reaction kinetics on the particle surface and the reactant/product diffusion around and inbetween the particles will be considered. (
  • You will learn about modeling perfectly mixed systems and implementing chemical equations to study chemical kinetics. (
  • Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems, first- and second-order kinetic phenomena, enzyme kinetics, vapor-liquid equilibrium, and atomic and molecular excited-state kinetics. (
  • The model incorporates turbulent fluid dynamics, chemical reaction kinetics, and heat and mass transfer. (
  • In contrast to previous reduction schemes where chemical species are selected only when they are in steady state throughout the whole process, the present method allows for species to be selected at each operating point separately generating an adaptive chemical kinetics. (
  • The present study aims at building a set of chemical kinetics that can precisely model both thermal and impact initiation of a heavily aluminized cyclotrimethylene-trinitramine (RDX) which contains 35% of aluminium. (
  • A chemical kinetics and fates module within SHARC incorporates available environmental information to provide thorough environmental fate determinations for a given chemical of interest. (
  • The Application Gallery features COMSOL Multiphysics ® tutorial and demo app files pertinent to the electrical, structural, acoustics, fluid, heat, and chemical disciplines. (
  • We encourage proposals that address emerging areas in theoretical and computational chemistry, including proposals that involve novel approaches based on machine learning or other data-enabled methods with broad applicability to significant chemical problems. (
  • We also encourage proposals on quantum information science (QIS) that either focus on applying QIS concepts to theoretical and computational chemistry or on developing quantum algorithms for chemical systems. (
  • Proposals that utilize established theoretical and modeling approaches to solve problems in chemistry without significant theoretical or methodological development, or that focus on the development of biology or materials design may be more appropriate for other programs in either the Chemistry Division or in other NSF Divisions or Directorates. (
  • A chemical transport model (CTM) is a type of computer numerical model which typically simulates atmospheric chemistry and may give air pollution forecasting. (
  • The WEF model was recalibrated and combined with a biological process model that incorporated weak acid/base chemistry and pH. (
  • The practical benefits associated with a mechanistic, equilibrium chemistry based model include: a) improved control of ferric dosage depending on pH conditions (chemical savings), b) better estimates of chemical sludge produced, and c) by modeling the competition between iron phosphate and iron in other forms, better understanding of the iron overdose required. (
  • Home / Shop / Books / Science and Technology / Chemistry / Advances in Chemical Modeling. (
  • This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. (
  • The book will be of great value in undergraduate courses in chemistry, physics, biology, applied mathematics, and bioinformatics, and as a supplement for laboratory courses in introductory chemistry, organic chemistry, physical chemistry, medicinal chemistry, chemical engineering and other courses dealing with statistical and dynamic systems. (
  • The combustion chemistry of JP-10 is highly complex and involves hundreds if not thousands of species and thousands of chemical reactions. (
  • The network provided unique cross- and multi-disciplinary training opportunities for Early Stage Researchers (ESRs), with backgrounds in chemistry, biology, physics, mathematics, statistics, and chemical engineering. (
  • Such models may eventually be used to model biological processes, such as the chemistry of nerve impulses. (
  • In this paper, we demonstrate a complementing molecular chemistry modeling method to assist in reducing the huge experimental test matrix in shortlisting promising surfactants for a chemical EOR design. (
  • Application of molecular chemistry modeling for optimal microemulsion formation in chemical EOR application is a niche technology within the oil and gas industry. (
  • Part 2 of the book presents a selection of special topics on issues in applied chemistry and chemical engineering, including nanocomposite coating processes by electrocodeposition method, entropic factors conformational interactions, and the application of artificial neural network and meta-heuristic algorithms. (
  • In this study, we formulate atomic models of perovskite surfaces for microscopic understandings on surface chemistry of the perovskite NCs in the presence of the metal halides. (
  • As crucial as the underlying physics and chemistry is in providing realistic modeling results, the quality of the input data is a key factor. (
  • The reactions and chemical species which are most important in each temperature and pressure regime are discussed, and the validation of these reaction mechanisms through comparison with idealized experimental results is described. (
  • Flow, heat transfer, species transport, and geochemical reactions are mutually coupled for modeling reactive flow. (
  • Combustion research in the past used fluid mechanics with global heat release by chemical reactions described with thermodynamics, assuming infinitely fast reactions. (
  • This book provides a detailed and rigorous treatment of the coupling of chemical reactions and fluid flow. (
  • Many chemical reactions make use of a catalyst, which not only increases the chemical reaction rate but in many cases also dictates the selectivity of a reaction. (
  • In this paper we present the analogous electrical model for analyzing and determining the precise time dependence of concentrations in general first and zero order chemical reactions. (
  • Mathematical Modeling of the Combined Turbulent Transport Phenomena, Chemical Reactions, and Thermal Radiation in a Flash-furnace Shaft. (
  • The model predictions show that reactions of sulfide particles are almost completed in the upper zone of the furnace within about 1 m of the burner, and the double-entry burner system with radial feeding of the concentrate- laden distribution air gives better performance than the single- entry burner system. (
  • The Chemiluminescent Chemical Reactions in a Model Volcano Chemical Demonstration Kit is an awesome display simulating a volcanic eruption. (
  • An awesome display of chemical reactions simulating a volcanic eruption! (
  • A new model of corresponding cluster evolution (based on the use of a continuous Petri net and describing the concurrent influence of cluster diffusion and corresponding chemical reactions) will be presented and the possibility of its use in the analysis of a biological stage will be shown. (
  • Based on electron counting models and first-principles DFT calculations, we found various ligand-passivated surfaces of the NCs strongly affected by chemical reactions that depend on the additional metal halides. (
  • Concepts include: Difference between chemical change and physical change, evidence for chemical changes, phases of matter, how to control chemical reactions with surface area, concentration, temperature and catalysts. (
  • One of the most common reactors in the chemical industry, for use in heterogeneous catalytic processes, is the packed bed reactor. (
  • Its key advantages are the ability to represent complex processes to a high degree of predictive accuracy using high-fidelity multi-scale models. (
  • In this paper, we use quantitative viral reporter measurements from infected single cells and stochastic and deterministic reaction models to study intracellular viral processes. (
  • In this paper, we developed new chemical kinetic models -- both deterministic and stochastic -- to describe the relevant intracellular viral reproductive processes such as activation, transcription, replication, translation, and degradation. (
  • The development of models of CMP processes remains to be the actual problem. (
  • Thermal Ignition of Ti/KClO4 Pyrotechnic Powders: Incorporating Reactive Chemical Processes Into Predictive Ignition Models. (
  • In addition, the applicability of this analogous electrical model for investigating the optical and bio chemical processes is also presented. (
  • The research topics aims to extend the state of the art in multi-scale modeling of chemical and biochemical processes by integrating molecular, kinetic, thermodynamic, morphological, population balance and fluid dynamics models into a unified computational approach. (
  • The network consisted of four (4) interacting thematic areas (WP1-WP4), each one addressing modeling of chemical/biochemical processes at a specific length/time scale. (
  • A mathematical model has been developed to describe the processes occurring in an axisymmetric flash furnace shaft. (
  • Chemical waves are the result of dynamic processes in Belousov-Zhabotinsky (BZ) reagents. (
  • Consequently, the resulting biological effect may be influenced also by chemical processes running in diffusing clusters. (
  • The simulator can be employed to design and optimize chemicals used in enhanced oil recovery (EOR) processes before field application. (
  • Our multidisciplinary research program produces Methods, Measurements, and Models to identify relationships between and characterize processes that link source emissions, environmental concentrations, human exposures, and target-tissue dose. (
  • Empa uses multiscale modeling to analyze the dehydration of soft cellular food products, such as dried fruit, and scale their processes for mass production. (
  • Chemical engineers can model tubular reactors to optimize them for specific manufacturing and production processes, such as for the polymerization of polyester, as this example shows. (
  • We evaluate our method's performance in simulations and in an Escherichia coli chemical genetic screen, comparing it with an existing univariate approach based on modified t -tests. (
  • The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. (
  • Thus, along with a rapid increase in CVD reactor flow simulations, there is also an increasing interest in modeling the transport of particles inside these reactors. (
  • Molecular modeling and simulations can fill this gap by providing important hints on the structural determinants of odorant and tastant recognition, as well as on the endogenous compounds detected by chemosensory receptors outside the nose and the tongue. (
  • In this paper an online method for automatically reducing complex chemical mechanisms for simulations of combustion phenomena has been developed. (
  • This plethora of data can now be organized into a coherent model that precisely describes the structure of cells and enables computer simulations and analysis of the systems. (
  • To predict the effects of turbulence on the dispersal of chemical particles, Bhaganagar's team ran computer simulations on the Stampede2 supercomputer at the Texas Advanced Computing Center (TACC), the largest system at any U.S. university. (
  • In this study, several annual simulations by multiple chemical transport models for the entire continental U.S. domain are evaluated against available measurement data for depositions and ambient concentrations of sulfur oxides and reactive nitrogen species. (
  • The various chemical and physico-chemical mechanisms that result in extremely low residual OP levels are complex and pH dependent. (
  • New technologies and new thermo-, bio-, or physico-chemical conversion paths are introduced to handle these complex and non-conventional substrates. (
  • In this study, by using a Levenberg--Marquardt (LM) neural network (the fastest of the training algorithms), the -relation between some important thermodynamic and physico-chemical properties of coumarin compounds and their biological activities (tested against Candida albicans ) has been evaluated. (
  • The EU-funded AMBiCon project ("Automated multi-level modeling of biological systems considering physico-chemical constraints") has been established as a collaborative effort between the University of California, San Diego, USA, and the University of Tuebingen, Germany with the aim to develop and provide computational tools that facilitate such efforts. (
  • The model simulates non-premixed turbulent combustion of syngas (synthesis gas) in a simple round-jet burner. (
  • A detailed chemical kinetic model is developed and tested for the combustion of C2 and C3 oxygenated fuels such as ethanol, DME (dimethyl ether), acetone and n-propanol. (
  • The proposed Phase I project will take the first steps toward developing a detailed chemical kinetic mechanism for combustion and pyrolysis of JP-10. (
  • The Chemical Theory, Models, and Computational Methods Program supports the discovery and development of theoretical and computational methods or models to address a range of chemical challenges, with emphasis on emerging areas of chemical research. (
  • This can refer to: VSEPR theory, a model of molecular geometry. (
  • Crystal field theory, an electrostatic model for transition metal complexes. (
  • This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. (
  • It explains the theory behind current numerical methods and shows in a step-by-step fashion how to use them, focusing on interpolation and regression models. (
  • Application of the Debye-Hückel theory for chemical reaction modeling of geothermal brines does not yield sufficiently accurate results. (
  • In this paper, we review recent developments underpinning the theory of charge pair generation and phenomena, focussing on electronic structure calculations, electrostatic models and approaches to excited state dynamics. (
  • TMCS is the EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences, based at the Universities of Oxford, Bristol and Southampton. (
  • On the base of the analytical review of the current state of the theory and problems of (CMP) modeling some approaches were suggested to the problem accounting for the complex of the phenomena of different scales determining the polishing rate such as diffusion of slurry into the surface layer and restriction of time of chemical treatment of the surface by a rough pad being under the action of a mechanical load. (
  • 18] J. Luo, D.A. Dornfeld, Material removal mechanism in chemical mechanical polishing: theory and modeling, IEEE. (
  • Springborg, Michael is the author of 'Chemical Modelling: Applications and Theory (SPR Chemical Modelling (RSC))', published 2010 under ISBN 9781847558817 and ISBN 184755881X. (
  • Get an introduction to the theory behind the Nernst-Planck-Poisson equations, Donnan potentials, and how to model ion-exchange membranes in batteries and fuel cells. (
  • Exploring and Modeling the Chemical Effect of a Cetane Booster Additive in a Low-Octane Gasoline Fuel," SAE Technical Paper 2019-24-0069, 2019, . (
  • Chemical cross-linking coupled with mass spectrometry offers an alternative that has seen increased use, especially in combination with other experimental approaches like cryo-electron microscopy. (
  • We provide an overview of computational systems biology approaches as applied to the study of chemical- and drug-induced toxicity. (
  • We describe three case studies of complementary multi-scale computational modeling approaches to understand perturbation of toxicity pathways in the human liver as a result of exposure to environmental contaminants and specific drugs. (
  • These novel modeling approaches for screening, evaluating and classifying chemicals based on the potential for biologically-relevant human exposures will inform toxicity testing and prioritization for chemical risk assessment. (
  • Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. (
  • A chemical bonding model is a theoretical model used to explain atomic bonding structure, molecular geometry, properties, and reactivity of physical matter. (
  • Chemical vapor deposition (CVD) allows a thin film to be grown on a substrate through molecules and molecular fragments adsorbing and reacting on a surface. (
  • The MacroModel program suite from Schr dinger, Inc. allows the graphical construction of complex chemical structures and the application of molecular mechanics and dynamics techniques in vacuo or in solution. (
  • Biodesigner is a molecular modeling and visualization program for personal computers. (
  • One approach involves development of a spatial, multicellular "virtual tissue" model of the liver lobule that combines molecular circuits in individual hepatocytes with cell-cell interactions and blood-mediated transport of toxicants through hepatic sinusoids, to enable quantitative, mechanistic prediction of hepatic dose-response for activation of the aryl hydrocarbon receptor toxicity pathway. (
  • Dr. Dräger contributed to establishing the new scientific Special Interest Group (SIG) SysMod about systems modeling as part of the ISMB (annual international conference on Intelligent Systems in Molecular Biology). (
  • Molecular Modeling using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. (
  • We discuss obtaining the composition in the reactor via a time-dependent study, adding thermodynamic and transport properties, obtaining the temperature profile in the reactor by solving the model equations under nonisothermal conditions, and using the perfectly mixed space-independent model to build a space-dependent model. (
  • This book is an introduction to the quantitative treatment of differential equations that arise from modeling physical phenomena in the area of chemical engineering. (
  • The model was produced by combining seven differential equations using the principles of chaos mathematics. (
  • The compositional physical model is governed by a system of non-linear partial differential equations composed of Darcy's and mass conservation equations. (
  • The ultimate pump for professionals shifting volatile chemicals. (
  • but a CTM will be expected to accurately represent the entire cycle for the species of interest, including fluxes (e.g. advection), chemical production/loss, and deposition. (
  • Chemical vapor deposition (CVD), in which the films are deposited from gas phase precursors, is a commonly employed fabrication technique. (
  • Air quality models are increasingly used to develop estimates of dry and wet deposition of sulfate and nitrate in watersheds (because of lack of measurements) in an effort to determine the acidifying deposition load into the aquatic systems. (
  • As EPA proposes to use a chemical transport model in linking deposition to ambient concentration, it is important to investigate how the currently used chemical transport models perform in predicting depositions and ambient concentrations of relevant chemical species and quantify the variability in their estimates. (
  • In addition, there is a large degree of bias and error (especially for deposition fluxes) in the modeling results that brings to question the suitability of using air quality models to provide estimates of deposition loads. (
  • Stochastic reaction modeling involves probabilistically simulating the integer-valued molecule counts instead of deterministically simulating the concentration of reactive species, which is the case in a classical, deterministic reaction modeling approach. (
  • Central to this vision is the idea of "toxicity pathways" - innate cellular signaling pathways that are perturbed by chemicals and pharmaceuticals, and the determination of chemical concentration ranges where those perturbations are likely to be excessive, thereby leading to adverse health effects if present for a prolonged duration in an organism. (
  • The need to measure the concentration of chemical substances, moreover, may cause additional costs for assessment. (
  • The aim of this paper is to describe the model, which is based on the assumption that the concentration of chemical agents has a log-normal distribution, and to discuss its increased reliability features. (
  • In fact these models require, in any case, the measurement of the concentration of chemical agents. (
  • It's a web-based computer model which will predict the concentration of a chemical used in "down-the-drain" products at the discharge of more than 12,000 wastewater treatment plants, at the intake of downstream municipal drinking water treatment facilities, and in approximately 28,000 river reaches covering over 200,000 river miles across the continental United States. (
  • IPCS, Chemical-Specific Adjustment Factors (CSAFs) for Interspecies Differences and Human Variability: Guidance Document for the Use of Data in Dose/Concentration-Response Assessment , WHO, Geneva, Switzerland, 2005. (
  • Guidelines for application of chemical-specific adjustment factors in dose/concentration-response assessment," Toxicology , vol. 181-182, pp. 115-120, 2002. (
  • Single-concentration screening consists of testing chemicals at one concentration, often for the purpose of identifying potentially active chemicals to test in the multiple-concentration format. (
  • Multiple-concentration screening consists of testing chemicals across a concentration range, such that the modeled activity can give an estimate of potency, efficacy, etc. (
  • The development of detailed chemical kinetic reaction mechanisms for analysis of autoignition and knocking of complex hydrocarbon fuels is described. (
  • The few detailed chemical kinetic mechanisms that have been published are limited in their ability to reproduce experimental data. (
  • This suite of examples illustrate the modeling of selective NO reduction, that occurs as flue gases pass through the channels of a monolithic reactor in the exhaust system of a motored vehicle. (
  • This example illustrates the modeling of such a CVD reactor where triethyl-gallium first decomposes, and the reaction products along with arsine (AsH3) adsorb and react on a substrate to form GaAs layers. (
  • The results of this study showed that a choice of a hydrodynamic model for the fluidized bed polyethylene reactor has a minor effect on the dynamic response and the grade transition of the polyethylene production process and a simple hydrodynamic sub-model can be used for the proper dynamic modeling and control of the process. (
  • Here, we discuss analyzing the fine chemical production process in a plate reactor using chemical modeling. (
  • A detailed kinetic model capable of predicting ignition delay, heat release, and species concentrations is an important step toward understanding more complex, multidimensional phenomena such as flame-holding and extinction behavior in ramjet and scramjet applications. (
  • They obtained different emissions estimates using each of the three parameters individually and in combination, and then applied the STREAM-EU (Spatially and Temporally Resolved Exposure Assessment Model for European basins8) model to simulate concentrations of PFOA and PFOS in the Danube. (
  • Atmospheric half-lives for each chemical are automatically calculated using assumed average hydroxyl radical and ozone concentrations. (
  • Companies that make or use chemicals have a new tool at their fingertips to help forecast chemical concentrations in U.S. waterways. (
  • a) Radial extent of the plume elements is 7.92 km from the source at 7.30 a. m., 19.23 km from the source at 8.30 a. m., and 24.3 km from the source at 9.30 a. m., b) ground coverage area in sq. km and (on secondary y-axis) ground concentrations versus time from initial release of the chemical. (
  • Process modeling integrated with optimization tools assist in the systematic analysis of supply chain, process optimization, technological alternatives, and product portfolios ( RENESENG, 2018 ). (
  • The purpose of this book is to convey to undergraduate students an understanding of those areas of process control that all chemical engineers need to know. (
  • It presents a wealth of new results in the development of modeling theories and methods, advancing diverse areas of applications and promoting interdisciplinary interactions between mathematicians, scientists, engineers and representatives from other disciplines. (
  • The study's computer model, developed by environmental engineers at the Technical University of Denmark and North Carolina State University, could help policymakers and waste management officials determine what to do with these harmful materials if another terrorist attack occurs. (
  • How Much do Chemical Engineers Make? (
  • By combining high-fidelity multiphysics models with lightweight models and measured data, engineers can create digital twins to understand, predict, optimize, and control real-world systems. (
  • Degrees of freedom include options for pseudo-components, thermodynamic methods, and process models. (
  • From thermodynamic comparisons of our atomic models, we deduced that all surfaces could be greatly stabilized with the presence of the metal halides. (
  • EXPLORE-2: The students then model their prediction, rather than do a traditional hypothesis. (
  • The Meteorological Synthesizing Centre-West (MSC-W) of the European Monitoring and Evaluation Programme (EMEP) has been performing model calculations in support of the Convention on Long Range Transboundary Air Pollution (CLRTAP) for more than 30 years. (
  • The Centre for Mathematical Modelling and Chemical Engineering (CMMCE) was born as a result of a number of successful collaborative projects between the School of Chemical Engineering and the School of Mathematics. (
  • Ever persistent, ALEC has taken the late pop diva Aaliyah's words to heart with regards to chemical fluids "disclosure," at first not succeeding and dusting itself off and trying again . (
  • While related general circulation models (GCMs) focus on simulating overall atmospheric dynamics (e.g. fluid and heat flows), a CTM instead focuses on the stocks and flows of one or more chemical species. (
  • This defines the diffusion, convection, migration, and reaction of chemical species for porous media flow without having to set up separate interfaces and couple them. (
  • Dialysis is a widely used chemical species separation method. (
  • Iron phosphate solubility, the dissociation state of many other chemical species, as well as adsorption of phosphate ions on hydroxy complexes and flocculation also play a role (D.W. de Haas et al. (
  • The profiles of reactants, products and major intermediate species are compared to experimental data from mass spectrometry and the overall agreement between the kinetic model and experimental data is satisfactory. (
  • A kinetic model was developed from literature data assembly and validated upon a large set of variations including species profiles and ignition delays of pure compounds as well as mixtures. (
  • In 2009, the U.S. Environmental Protection Agency published its Strategic Plan for Evaluating the Toxicity of Chemicals ( U.S.EPA, 2009 ), which also envisions dynamic mathematical modeling as a key component of risk assessment linking toxicity pathways to dose-response. (
  • Chemical risk assessment is an increasing problem in the industrial environment due to the particular nature of the risk. (
  • 1 Introduction The study described in this paper stems from a need particularly felt in the \"Health and Safety at Work" community: the need to develop reliable but easily applicable preliminary chemical risk assessment models. (
  • 4] Gupta, Ankur and Rawlings, James B. Comparison of parameter estimation methods in stochastic chemical kinetic models: Examples in systems biology. (
  • A key element of the proposed approach is the use of computational systems biology models as a tool to generate hypotheses about cellular level dose-response based on existing data sets, and to identify data and knowledge gaps that can help guide the design of in vitro assays, focused animal studies, and improved in vitro - in vivo extrapolation (IVIVE) methods. (
  • As a result, progress has been achieved on multiple crucial cornerstones as the following numbers outline: 17 articles were published in reputable scientific journals and two within a Springer encyclopedia on systems biology, two new modeling standards were released for the file format SBML (Systems Biology Markup Language), 19 software releases were developed, including new software and improved versions of existing tools. (
  • This quantitative data allows us to build chemical kinetic models and estimate the kinetic rate parameters involved. (
  • For both kinds of models, we estimate kinetic rate parameters for the available data using statistical techniques such as maximum likelihood estimation, Bayesian inference, and Monte Carlo methods [4]. (
  • The challenge would be to translate experimental data into property and process parameters compatible with models used by commercial software. (
  • Within the framework of this model a dependence of the polishing rate on the loading parameters was derived. (
  • Duever, T. A. and Reilly, P. M. (1990), Estimation of parameters in monte carlo modelling. (
  • Some of the parameters used in the model, such as the levels of various immune cells in the human body, were already known, whereas others, such as the infection rate of target cells, were estimated from published experimental data from COVID-19-infected hamsters. (
  • An alternative approach is the use of computational toxicology tolls which use computed properties of the mutagens to predict their mutagenic potential using mathematical models. (
  • It's difficult to study virus dynamics in the human body, so some researchers have developed mathematical models to investigate virus-host interactions. (
  • This book reviews, introduces, and develops the mathematical models that are most frequently encountered in sophisticated chemical engineering domains. (
  • Chemical suppression of a genetic mutation in a zebrafish model of aortic coarctation. (
  • In order to establish a suitable physical model for the process, a range of different theoretical studies have addressed the nature and energies of the interfacial states, the energetic profile close to the heterojunction and the dynamics of excited state transitions. (
  • It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. (
  • The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA's and Syracuse Research Corp. (SRC). (
  • EPI Suite™ provides users with estimates of physical/chemical and environmental fate properties. (
  • A set of already reported antifungal bioactive coumarin and some well-known physical descriptors have been selected and using LM training algorithm the best architecture of neural model has been designed for forecasting the new bioactive compounds. (
  • This means that the radiobiological mechanism in physical and biological stages may be understood at least in principle, while the chemical stage represents a still rather open problem. (
  • ENGAGE: I first play the Diet Coke and Mentos Mythbusters video and front load the question, "Do you think it's a chemical change, physical change or both? (
  • EXPLORE-1: After the Mythbusters clip we discuss the question more and then read the 3 paragraphs under "Explore-1" and the students learn it is only a physical change and not a chemical change. (
  • Toxicologists use a large number of tests to assess potential toxicity of chemicals to human and ecological health, a thorough analysis of one chemical requiring $2 to 4 million and a few years of time. (
  • Highlighted by Tessa Sinnige , a recent preprint from Carmen Nussbaum-Krammer and co-workers shows that Hsp110 activity protects against amorphous protein aggregation but promotes amyloid aggregation and toxicity in C. elegans models. (
  • Here we describe advances in chemical and computational methods to obtain density of 1 cross-link per 7 amino acids of protein sequence. (
  • Degrees of freedom expand as the cases address limited options for surrogate models, gradually incorporating additional options and, apparently, better regression results. (
  • The results of the measurement campaign are then the input of a stochastic model used to assess the residual risk. (
  • The results indicate that burial in a landfill will not result in a massive release of toxic chemicals," says Morton A. Barlaz, Ph.D., the study's corresponding author. (
  • aims to bring together leading academic scientists, researchers and research scholars to exchange and share their experiences and research results on all aspects of Chemical Process Modeling, Design and Engineering Applications. (
  • Also, high quality research contributions describing original and unpublished results of conceptual, constructive, empirical, experimental, or theoretical work in all areas of Chemical Process Modeling, Design and Engineering Applications are cordially invited for presentation at the conference. (
  • Furthermore, there was a good match between experimental and modeling results, with the modeling estimates almost coinciding with experimental data. (
  • For validation of the modelled results, a cook-off test and a pressure chamber test are used to compare the predicted chemical response of the aluminized RDX that is either thermally or mechanically loaded. (
  • First introduced with the Model 385 flush tip pressure transmitter, this technology reportedly results in a very stable unit with the high performance and data integrity needed for measuring high viscosity, crystallizing and corrosive media used in acidizing, blending, cementing and fracturing applications. (
  • The model performance results vary by evaluation time-scale and geographical region. (
  • Modeling packed beds, monolithic reactors, and other catalytic heterogeneous reactors is substantially simplified with the *Reacting Flow in Porous Media* multiphysics interface. (
  • This example treats the modeling of electroosmotic flow in porous media. (
  • A new two-dimensional surfactant flooding simulator for a three-component (water, petroleum, chemical), two-phase (aqueous, oleous) system in porous media is developed and analyzed. (
  • The methods and examples are taken from a wide range of scientific and engineering fields, including chemical engineering, electrical engineering, physics, medicine, and environmental science. (
  • We apply our methods to model the complex between a carbonic anhydrase (CA) and its protein inhibitor, showing that the cross-links are self-consistent and define the interaction interface at high resolution. (
  • Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. (
  • In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. (
  • Chemical precipitation is a widely used technology for controlling effluent OP discharge, either on its own or supplementing biological methods. (
  • Therefore, it is an attractive alternative to current methods, and provides a computationally scalable framework for larger and complex chemical genetic screens. (
  • Click on the Help tab in EPI Suite™ for detailed information on the methods and models in it. (
  • In other words, the proposed model is used before the application of standard assessment models proposed for example by the EN 689, EN 482 and NIOSH methods. (
  • With this in mind, ASA has developed methods to incorporate both systemic and local changes in environmental state in order to provide the most accurate means of determining the temporal and spatial persistence of chemicals in the environment. (
  • But it is a nitrogen-based model, and oxygen depends on the amount of nitrogen available. (
  • He is permanent member of the "EFCE Working Party - Computer Aided Process Engineering" since 1969 and editorial advisory board of "Computers & Chemical Engineering" since 1987. (
  • This book is part of a set of books which offers advanced students successive characterization tool phases, the study of all types of phase (liquid, gas and solid, pure or multi-component), process engineering, chemical and electrochemical equilibria, and the properties of surfaces and phases of small sizes. (
  • LONDON--( BUSINESS WIRE )--Process Systems Enterprise (PSE), the Advanced Process Modelling company, today announced that it has signed a long-term agreement with SCG, one of the largest integrated petrochemical companies in South East Asia, to standardise on PSE's gPROMS ® modelling technology for digital design and operations. (
  • SCG applies advanced process models within digital design initiatives to explore the process decision space rapidly and effectively, in order to reduce uncertainty and make better, faster and safer design and operating decisions. (
  • Dr Suracha Udomsak, SCG's Emerging Business Director and R&D Director, says, "at SCG Chemicals, advanced process modelling (APM) is a key element in our Digital Manufacturing platform. (
  • The oil and gas industry has chosen FracFocus as the entity to oversee the chemical disclosure process. (
  • The first case study has fixed options for the property and process models, while the second one has them as a degree of freedom. (
  • A model of the CMP process was developed. (
  • Chemical-mechanical polishing: process manufacturability, Solid. (
  • Models of the process. (
  • 12] K. Smehalin, D. Fertig, Microscale dishing effect in a chemical mechanical planarization process for trench isolation, Journal of Electrochemical Society. (
  • 16] J. Warnock, A two-dimensional process model for chemimechanical polish planarization, J. Electrochem. (
  • The first part of the book discusses the general components of the modeling process and highlights the potential of modeling in the production of nanofibers. (
  • These chapters discuss the general components of the modeling process and the evolutionary nature of successful model building in the electrospinning process. (
  • In this study, the influence of hydrodynamic models on dynamics of the fluidized bed polyethylene production process has been investigated via modeling. (
  • ICCPMDEA 2021 has teamed up with the Special Journal Issue on Chemical Process Modeling, Design and Engineering Applications . (
  • Stochastic chemical kinetic models describe the behavior of reacting systems when the number of molecules are small (1-1000) and the continuum assumption is not suitable. (
  • Advances in Chemical Modeling. (
  • The particle proximity effect: from model to high surface area fuel cell catalysts, RSC Advances 4 (2014) 14971-14978. (
  • This session will highlight recent advances in experiments and modeling of reaction systems and reactors with emphasis on spatio-temporal patterns and deliberate unsteady state operation of reactors. (
  • The second goal is to make a model for simple system of a 1D array of catalyst particles, and study what the effect is of the distance between the particles on the overall reactivity of the system, and the scaling laws related to this problem. (
  • If time permits, the third goal is to extend the model to a 2D array of catalytic particles. (
  • It is pointed out that known CMP models do not account for the features of chemical and mechanical mechanisms of interaction of active fluid and particles with a polished surface as well as an interaction of a viscoelastic pad with the surface. (
  • The key features include the use of the k-e turbulence model, incorporating the effect of particles on the turbulence, and the four-flux model for the radiative heat transfer. (
  • Model predictions also showed that radiation between particles and their surroundings is the dominant mode of heat transfer in the flash-smelting furnace. (
  • An integrated scientific/complementary skill training scheme has been established by the network that not only addresses the lack of skilled professionals in the field, but also enables young scientists embarking on a research career to redefine the design and innovation aspects of the chemical/biochemical sector from a new perspective. (
  • ToxCast is screening thousands of chemicals with hundreds of assays coming from numerous and diverse biochemical and cell-based technology platforms. (
  • Currently we are witnessing an upsurge of research fueled by two important factors: a) Novel applications of mathematics to chemical and biological systems and ii) Availability of software which allows hypothesis driven as well as discovery oriented research within a reasonable time frame. (
  • Such a wide variation in biological systems is often considered intrinsic (or aleatory) [3] and described via stochastic chemical kinetic models [4]. (
  • Building highly detailed computer models of biological systems is a laborious and difficult endeavor. (
  • This model was able to accurately predict pH, OP residuals and chemical sludge composition. (
  • For this study, a team of landfill experts used a computer model that combined what is known about organic material in the nation's 2,000 lined solid waste landfills with information available about the behavior of chemical warfare agents to predict how these highly toxic compounds would behave under typical landfill conditions. (
  • Even ordinary turbulence is difficult to mathematically model and predict. (
  • With that information in hand, her high resolution model was able to predict how far and in what direction chemical plumes travelled. (
  • For further study, a two-dimensional (2D) mathematical model was developed to predict the chemical absorption of CO 2 in aqueous methyldiethanolamine (MDEA)-based carbon nanotubes (CNTs) in a hollow fiber membrane (HFM) contactor. (
  • Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. (
  • It fills a gap within modeling texts, focusing on applications across a broad range of disciplines. (
  • Amongst them, 2-Ethylhexyl nitrate (EHN) is considered as a good candidate for these systems but characterizing its chemical effect is required to optimize its use. (
  • MPBPWIN™: Melting point, boiling point, and vapor pressure of organic chemicals are estimated using a combination of techniques. (
  • SHARC integrates chemical specific information, including solubility, density, and vapor pressure, with localized environmental variability to create a visual and analytical tool to provide the user with the ability to develop highly specific local fate scenarios. (
  • We show that this level of coverage is sufficient to produce a medium-resolution model a large protein subcomplex without using structural information for the subunits, as well as to define specific interfaces at higher resolution. (
  • The resulting model suggests a scaffold for development of a class of protein-based inhibitors of the CA family of enzymes. (
  • This model simulates an ion-exchange column for protein adsorption. (
  • Homology modeling is a powerful tool for predicting protein structures, whose success depends on obtaining a reasonable alignment between a given structural template and the protein sequence being analyzed. (
  • To test our homology model scoring procedure for various amino acid labeling schemes, we generated a library of 7,474 homology models for 22 protein targets culled from the TALOS+/SPARTA+ training set of protein structures. (
  • This method promises to accelerate structure procurement by SSNMR for proteins with unknown folds through guiding the selection of remotely homologous protein templates and assessing model quality. (
  • Chemical Structure Of A Collagen Model Protein. (
  • Stock Photo - Chemical structure of a collagen model protein. (
  • 2000). In practice, engineering calculations frequently use an empirical precipitation model (WEF 1998). (
  • Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. (
  • The model predictions were compared with experimental data obtained from an outokumpu pilot flash furnace. (
  • Jack Rabbit developed critical data necessary to improve the modeling of toxic inhalation hazard chemicals (TIHs) released from accidents or terrorist attacks on chemical storage tanks or railcars. (
  • In addition, most chemical warfare agents are rapidly transformed into less toxic forms when they come into contact with water in the landfill. (
  • Two-thirds of high-street garments tested in a study by Greenpeace contained potentially harmful chemicals, the group said Tuesday, highlighting the findings with a "toxic" fashion show in Beijing. (
  • Chemicals, whether toxic agents like sarin gas or exhaust from vehicles, travel differently from other particulates in the atmosphere. (
  • In vitro Cell Culture Model for Toxic Inhaled Chemical Testing. (
  • The chemical response of energetic materials is analysed in terms of 1) the thermal decomposition under thermal stimulus and 2) the reactive flow upon the mechanical impact, both of which give rise to an exothermic thermal runaway or an explosion. (
  • Find awards and scholarships advancing diversity in the chemical sciences. (
  • Funding to support the advancement of the chemical sciences through research projects. (
  • The volume provides a collection of models illustrating the power and richness of the mathematical sciences in supplying insight into the operation of important real-world systems. (
  • Moving Seismic Tomography Beyond Fast and Slow to Thermo- Chemical/Mineralogical Modeling Shear and compressional velocity maps from the layer extending 200 km above the core-mantle boundary from the seismic tomography models HMSL-S and HMSL-P (Houser et al. (
  • Thus, global seismic tomography is moving beyond slow and fast to a thermo-chemical understanding of the mantle in order to address Grand Challenge #9 "How do temperature and composition variations control mantle and core convection? (
  • Finally, to determine which of the emissions estimates was most accurate, the model predictions were compared to measured values obtained during the Joint Danube Survey 3, which was conducted in 2013 and sampled 68 locations along the Danube River for PFOS and PFOA. (
  • KOWWIN™: Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method. (
  • AOPWIN™: Estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and a chemical. (
  • BIOWIN™: Estimates aerobic and anaerobic biodegradability of organic chemicals using 7 different models. (
  • The seventh and newest model estimates anaerobic biodegradation potential. (
  • HYDROWIN™: Estimates aqueous hydrolysis rate constants and half-lives for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides, and phosphorus esters. (
  • This volume covers a wide range of topics in mathematical modeling, computational science, and applied mathematics. (
  • Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells. (
  • Finally, we compared the fit of a deterministic reaction model against the fit of a stochastic reaction model to the same data. (
  • We develop a flexible and computationally efficient approach for analyzing high-throughput chemical genetic screens. (
  • Level 0 pre-processing is outside the scope of this package, but can be done for virtually any high-throughput or high-content chemical screening effort, provided the resulting data includes the minimum required information. (
  • Evaluation of the COSHH essentials model with a mixture of organic chemicals at a medium-sized paint producer. (
  • Thus, our findings suggested that the COSHH essentials model worked reasonably well for the volatile organic chemicals at the plant. (
  • The Control of Substances Hazardous to Health (COSHH) Essentials model was evaluated using full-shift exposure measurements of five chemical components in a mixture [acetone, ethylbenzene, methyl ethyl ketone, toluene, and xylenes] at a medium-sized plant producing paint materials. (
  • The average exposure fractions using the additive mixture formula were also less than unity (batch-making: 0.25, bucket-washing: 0.56) indicating the mixture of chemicals did not exceed the combined occupational exposure limit (OEL). (
  • The paper version of the COSHH Essentials model was used to calculate a predicted exposure range (PER) for each chemical according to different levels of control. (
  • The estimated PERs of the tested chemicals for both tasks did not show consistent agreement with exposure measurements when the comparison was made for each control method and this is believed to be because of the considerably different volatilities of the chemicals. (
  • Given the combination of health hazard and exposure potential components, the COSHH Essentials model recommended a control approach 'special advice' for both tasks, based on the potential reproductive hazard ascribed to toluene. (
  • IPCS, Assessing Human Health Risks of Chemicals: Derivation of Guidance Values for Health Based Exposure Limits , World Health Organization, International Panel on Chemical Safety. (
  • There is increasing evidence that exposure to endocrine disrupting chemicals (EDCs) in the environment can induce adverse effects on reproduction and development in both humans and wildlife, mediated through hormonal disturbances. (