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 - http://www.scopus.com/inward/record.url?scp=0024362087&partnerID=8YFLogxK. UR - http://www.scopus.com/inward/citedby.url?scp=0024362087&partnerID=8YFLogxK. 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…
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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 [http://dx.doi.org/10.1038/320340a0 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) ...
The 2014 Gordon Research Conference on Oscillations and Dynamic Instabilities in Chemical Systems will be held in Girona, Spain. Apply today to reserve your spot.
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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