Thermodynamic solvents. Medical search. Frequent questions

Here is a non-exhaustive list of substances that research have found advantages in favor of being qualified as green solvents, based on their production method, or the raw materials from which they are produced: Water is not an organic solvent because it contains no carbon atoms, and it is the first green solvent that comes to mind when thinking of solvent-solute mixtures. (wikipedia.org)
Phase Equilibria and Separation of Solid Solutions Using Solvent Mixtures in Counter-Current Crystallizers. (mpg.de)
This leads to a decrease in the delamination limit of a given polymer mixture, that is, to a decrease in the concentration range of existence of single-phase polymer mixtures in solution upon passing to a poor solvent for one of them. (springer.com)
The thermodynamic functions of complex formation of benzo-15-crown-5 ether (B15C5) and sodium cation (Na + ) in acetone-water mixtures at 298.15 K have been calculated. (akjournals.com)
The calculated thermodynamic functions of B15C5/Na + complex formation and the effect of benzene ring on the complex formation have been compared with analogous data obtained in dimethylsulfoxide-water mixtures. (akjournals.com)

Thermodynamic, Computational Solubility Parameters in Organic Solvents and In Silico GastroPlus Based Prediction of Ketoconazole. (bvsalud.org)
Thermodynamic functional parameters and computational models (van't Hoff and Apelblat) validated the determined solubility in various solvents at T = 298.2 K to 318.2 K and P = 0.1 MPa. (bvsalud.org)
The HSPiP software estimated the solubility parameters in the solvents . (bvsalud.org)
Firstly, the retention diagrams of some polar and non-polar solvents on PVBC-Dibutyl amine were obtained over a temperature range from 135 to 160° C. Then, the thermodynamic parameters, including Flory-Huggins interaction parameter, weight fraction activity coefficient, partial molar heat of sorption, and partial molar heat of mixing were determined via interactions between the polymer and selected solvents at infinite dilution. (yildiz.edu.tr)
Thermodynamic parameters for the complex formation and the activation parameters for their decomposition have also been determined. (ias.ac.in)
The heat capacity C p o of polypropanal was studied in a vacuum adiabatic calorimeter between 11 and 330 K, and in an ADKTTM automatic differential calorimeter from 320 to 370 K. The thermodynamic parameters of melting and glass transition of polypropanal were also determined. (akjournals.com)
The UV-Visible and elemental analysis of complexes established (1:2) mole ratio (M:L). The stability constant and thermodynamic parameters (K, ΔG, ΔH, ΔS) were determined at different temperature (30 - 40)°C which established that the metal-complexes were very stable. (scirp.org)
Their stability constant and their thermodynamic parameters such as (∆E, ∆G, ∆H, and ∆S) were studied in different temperatures spectrophotometrically. (scirp.org)

The inverse gas chromatography (IGC) method was used to examine the thermodynamic properties of the polymer. (yildiz.edu.tr)
The results reveal that the alkanes are poor solvents for the polymer whereas n-butyl acetate, i-butyl acetate, ethyl acetate, n-propylbenzene, i-propylbenzene, and ethylbenzene are moderately solvents in the studied temperature range. (yildiz.edu.tr)
In polymer systems, ethylene and propylene are also widely used, where they act both as a solvent and as the reacting monomer. (newworldencyclopedia.org)
This dissertation studies the thermodynamic and structural properties of aqueous dispersions of ionic microgels - soft colloidal particles composed of cross-linked polymer gels that swell in a good solvent. (ndsu.edu)
From the results, the thermodynamic functions of the polymer were calculated in the range 0 K to 360 K. The enthalpy of depolymerization of polypropanal to the starting monomer was measured in a DAK-1-1 differential automatic microcalorimeter. (akjournals.com)

In the present work, we apply molecular simulation based on classical force fields with explicit solvent models to determine thermodynamic and structural properties of organic electrolyte solutions. (confex.com)
In the present work, basic thermodynamic properties of organic electrolyte solutions with the solvents methanol and ethanol are predicted by molecular simulation. (confex.com)
Furthermore, structural properties like the radial distribution function of the solvent molecules around the ions and transport properties like the self-diffusion coefficient and the electric conductivity of the organic electrolyte solutions are investigated. (confex.com)
Modeling choices are made on how to represent the solvating interactions of electrolyte with electrocatalytic intermediates: continuum solvation, static explicit solvent, or dynamic explicit solvent. (aiche.org)
Thermodynamic and kinetic frameworks are needed to consider processes that transfer ions from/to the electrolyte and electrons from/to the electrode at a variable electrode potential. (aiche.org)

Indeed 2PT might provide a practical scheme to improve the intermolecular terms in forcefields by comparing directly to thermodynamic properties. (rsc.org)
Amine-based reagents exhibit favorable thermodynamic and kinetic properties for CO 2 absorption and are considered affordable since the solvents are already commercially available. (frontiersin.org)
Describe some common "green" solvents such as ionic liquids and supercritical fluids including their properties, structure etc, and some examples of their uses and relative advantages. (bath.ac.uk)
For the cases where the phase space is not thoroughly explored, e.g. relevant protein conformations are not sampled, the subsequently estimated thermodynamic and kinetic properties will likely have a substantial associated error. (elifesciences.org)
Various particle structures were observed, and the structures were mainly determined by the thermodynamic properties of the particles components. (umd.edu)
In: Physical and thermodynamic properties of pure chemicals. (cdc.gov)
Many other physical properties also show large gradients with pressure near the critical point, for example, viscosity , the relative permitivity and the solvent strength, which are all closely related to the density. (newworldencyclopedia.org)
For engineering purposes, supercritical fluids can be regarded as "hybrid solvents" with properties between those of gases and liquids, such as a solvent with a low viscosity , high diffusion rates and no surface tension . (newworldencyclopedia.org)
Additionally, these properties are strongly pressure-dependent in the vicinity of the critical point, making supercritical fluids highly tunable solvents. (newworldencyclopedia.org)
From the results of this study and literature data on the thermodynamic properties of propanal. (akjournals.com)
A kinase screen testing 16 ligands against 39 different kinases was performed in order to evaluate if thermodynamic properties can be correlated to the selectivity profile of a potential drug. (uni-marburg.de)

However, the results from quantum mechanical calculations were not as good as the results of MDTI simulations owing to inappropriate treatment of intermolecular hydrogen bonds between the solute molecule and the first shell of solvent molecules in the Tomasi model of the solvent reaction field. (cdc.gov)
The radial distribution functions between solute atoms and solvent atoms confirmed the formation of hydrogen bonds between the solute molecule and surrounding methanol molecules and indicated that the zwitterionic form is associated more with an organized solvent structure at the level of the first solvation shell than is the molecular form. (cdc.gov)
The Lorentz-Berthelot combining rule is used for modeling the unlike LJ interactions between the ions and the solvent molecules. (confex.com)
Similarly, the powerful global search techniques that have been applied to, and sometimes specifically developed for, the structure prediction of crystals and single molecules in vacuum or solvent can also be employed for the prediction of the structure(s) of molecules on surfaces. (degruyter.com)
The model demonstrates that solvent molecules absorbed on the surface of the solute are released with increasing temperature, leading to an increase of the total entropy of the system. (aps.org)
Thermodynamic integration or overlapping distribution method from the real solution to a reference fluid 1,2 involves running multiple simulations with different coupling constants as well as along different thermodynamic paths, may have singularity problems at the end points of integration, 7,8 and is difficult to use for molecules with complex topology. (aip.org)

Their force fields were optimized for describing basic thermodynamic data of aqueous solutions. (confex.com)

These novel classes of liquid materials include ionic liquids, CO 2 -triggered switchable solvents (i.e. (frontiersin.org)
Binnemans & Jones published a new position paper in JSM: "Ionic Liquids and Deep-Eutectic Solvents i. (h2020-nemo.eu)

By this method, an ultrathin selective layer is formed on a porous support, by reacting classical monomers such as m-phenylene diamine (MPD) dissolved in water in contact with solutions of acid chlorides (e.g., trimesoyl chloride, TMC) in a nonpolar-organic solvent. (nature.com)
Organic solvent-induced proximal tubular cell toxicity via caspase-3 activation. (cdc.gov)

The alchemical method ( Straatsma and McCammon, 1992 ) allows circumventing computationally expensive paths along the thermodynamic cycle, e.g. pulling a molecule from the gas phase into solvent, for the case of solvation free energy calculations. (elifesciences.org)

Molecular dynamics thermodynamic integration (MDTI) method and quantum chemical calculations at the density functional theory B3LYP 6-31+(d,p) level, which included the Tomasi model of the solvent reaction field, were applied to study the tautomeric equilibrium of Mannich base in methanol solution. (cdc.gov)
The molecular models of the organic solvents methanol and ethanol consist of two and three LJ sites, respectively, and three partial charges to model both polarity and hydrogen bonding [3,4,5]. (confex.com)

In particular, in dispersion RAFT polymerization it is often difficult to choose a selective solvent in which all reagents are readily soluble but which is selective with respect to the blocks of the synthesized block copolymer. (springer.com)

Such particles are formed in a colloidal solution of amphiphilic macromolecules of narrowly dispersed block copolymers in a selective solvent that selectively dissolves one of the blocks. (springer.com)

The effect of carbonyl atom replacement in acetone molecule by sulphur atom (DMSO molecule) on the thermodynamic functions of complex formation has been analysed. (akjournals.com)

Here, we present the predicted standard molar entropies for fifteen common solvents evaluated from molecular dynamics simulations using the AMBER, GAFF, OPLS AA/L and Dreiding II forcefields. (rsc.org)

Solubility analysis of pharmaceuticals guaifenesin, ketoprofen, and artemisinin in different solvents. (mpg.de)

Molecular simulations sample well defined thermodynamic ensembles, thus providing a representation of the physical world in silico. (elifesciences.org)
Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult because of the convergence issues involved in free energy methods and finite size effects. (aip.org)

Diffusivities of solutes in supercritical carbon dioxide are up to a factor 10 higher than in liquid solvents. (newworldencyclopedia.org)

Water is a polar protic solvent thanks to its chemical structure, non-toxic and renewable. (wikipedia.org)

It is the cheapest and most abundant solvent for a large range of reactions and processes in industrial chemistry. (wikipedia.org)
The aims of this optional unit are to introduce concepts around the idea of sustainable chemistry including the 12 tenets of green chemistry, the environmental impact of chemical processes as well as some examples of sustainable chemistry including the development of sustainable solvents, their uses as well as examples of industrial processes. (bath.ac.uk)
Nearly all remedial processes targeting chlorinated solvents rely on evolved hydrogen - generally from fermented sugars, carbohydrates or other organic compounds - to drive the biological processes. (prlog.org)
SOLVOMET/SIM2 researchers have demonstrated in the journal Green Chemistry that choline chloride-ethylene glycol based deep-eutectic solvents (DESs) are not stable during high-temperature leaching processes for cobalt recovery. (h2020-nemo.eu)

There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO 2 capture from flue gases. (frontiersin.org)
While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO 2 capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. (frontiersin.org)
It relies on chemical absorption and more specifically on the chemical reaction between CO 2 and the amine group of the solvent ( Rochelle, 2009 ). (frontiersin.org)

In fact, green solvents are established from trials and errors in search for substitutes of existing hazardous solvents. (wikipedia.org)
and, the chlorinated solvent actually substitutes for oxygen in the physiology of the microorganisms carrying out the process. (prlog.org)

When such a solution is cooled, the solvent becomes selective with respect to the blocks of the copolymer, inducing the self-organization of its macromolecules into nanoobjects. (springer.com)

The study aimed to select a suitable solvent capable to solubilize ketoconazole (KETO) and serve as a permeation enhancer across the skin . (bvsalud.org)
In order to find the most suitable solvent for the extractive distillation process, it is necessary to know the y-x equilibrium data in the saturated - unsaturated hydrocarbons solvent system. (upt.ro)

which were developed as a more environmentally friendly solvents, or biosolvents, derived from the processing of agricultural crops, an alternative to petrochemical solvents. (wikipedia.org)
For all these reasons, alternative CO 2 capture solvents that are environmentally benign, thermally and chemically stable, and that exhibit high absorption capacity and fast kinetics, are coveted for effective CO 2 capture, from both process and cost points of view. (frontiersin.org)

A solvent is a substance that is liquid at the temperature at which it is used. (wikipedia.org)
Some substances that occur in the gas phase at ambient temperature and pressure can act as solvents if heated to temperatures and pressures above their critical value. (wikipedia.org)
A supercritical fluid is any substance at a temperature and pressure above its thermodynamic critical point. (newworldencyclopedia.org)

Ethyl lactate has replaced solvents such as toluene, acetone, and xylene, resulting in a much safer workplace. (wikipedia.org)

Particular attention is given to the mechanisms of CO 2 absorption in these solvents, their regeneration and their processability - especially taking into account their viscosity. (frontiersin.org)

Absolute thermodynamic quantities for critical chemical reactions are needed to determine the role of solvents and reactive environments in catalysis and electrocatalysis beyond the relative scales typically employed. (pnnl.gov)

Whereas regular solvents are easily classified in two categories being polar and nonpolar, it is much harder to do so for green solvents as their chemical structure and source can differ a lot. (wikipedia.org)
In order to determine the thermodynamic cost of introducing a polar group within the core of a protein, a series of nine Ala-->Ser and 3 Val-->Thr substitutions was constructed in T4 lysozyme. (rcsb.org)
Hydrophobically Modified Amphiphilic Block Copolymer Micelles in Non-Aqueous Polar Solvents. (cas.cz)

Thermodynamic studies on alkyl halide solutions in mixed solvents with the use of cationselective glass electrodes were reviewed, including conclusions on the usefulness of these electrodes for thermodynamic investigations of solutions. (lodz.pl)
Bypassing thermodynamic limitations in the Crystallization-based separation of solid solutions. (mpg.de)
This year, five teams made it to the final of the Bright SCIdea Challenge - a multidisciplinary lineup of teams presenting innovative solutions to issues as diverse as cardiac health, the environmental impacts of food, and the greening of solvents. (soci.org)
The homophase polymerization of AA in the three-component system at 70°C, in which the mixed solvent with respect to PBATC is similar in thermodynamic quality to the θ-solvent at 22°, yields solutions of the narrowly dispersed block copolymer butyl acrylate-acrylic acid. (springer.com)

It recognized the need of "green chemistry" and "green solvent" for a more sustainable chemistry in the future. (wikipedia.org)

Ethyl lactate, made from lactic acid obtained from corn starch, is notably used as a mixture with other solvents in some paint strippers and cleaners. (wikipedia.org)
An increase in the amount of acetic acid in the solvent mixture, acetic acid and water, increases the rate. (ias.ac.in)

Because it is very difficult to obtain experimental data in binary studied systems for financial reasons, the results of simulating, with the help of Pro/II programs package in view of gathering data that would allow the y-x equilibrium curves to be drawn, with and without solvent. (upt.ro)

In order to provide a better understanding of this entropy-driven transition, we have studied a statistical mechanical model for the aggregation of macromolecular dimers immersed in solvents. (aps.org)
In the framework of the HE ENICON projects, SOLVOMET/SIM² KU Leuven researchers Lommelen & Binnemans developed a molecular thermodynamic model for the solvent extraction of minerals acids using TBP. (h2020-nemo.eu)

Observation of Thermodynamic Interaction. (yildiz.edu.tr)

For differentely methylated ligands not only position but also stereochemistry of the methyl group has an influence on binding potency as well as the thermodynamic signature of ligand binding. (uni-marburg.de)

This method uses the thermodynamic connection between composition fluctuations and the derivative of chemical potential with respect to concentration. (aip.org)

eugenol (4.5 × 10-3) at T = 318.2 K. The results of the apparent thermodynamic analysis confirmed that the dissolution rate was endothermic and entropy driven. (bvsalud.org)

All chemicals and solvents were purchased from Fluka and BDH chemical companies. (scirp.org)

The reaction was studied in nineteen organic solvents and the effect of solvent was analysed using Taft's and Swein's multiparametric equations. (ias.ac.in)

The homophase polymerization of acrylic acid is carried out in a solution of poly(butyl acrylate) trithiocarbonate (PBATC) in a mixed solvent 2-propanol-water. (springer.com)
However, either the use of these solvents is not economical or they do not fully meet requirements of the polymerization preparation of the colloidal solution. (springer.com)

Thermodynamic description of phase diagrams in solid solution/solvent systems. (mpg.de)

Here, we use a simulation box size as an independent variable, to demonstrate how crucial it is to gather sufficient amounts of data before drawing any conclusions about the potential thermodynamic and kinetic effects. (elifesciences.org)
No adjustments to data for electrolytes in organic solvents are made. (confex.com)

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