Journal ArticleDOI
Preferential solvation in mixed solvents.
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In this paper, the Kirkwood-Buff integrals and the volume-corrected preferential solvation parameters for the first solvation shell of binary mixtures of tetrahydrofuran with many organic solvents, calculated from reported thermodynamic data at the temperatures for which these data were available, are reported.Abstract:
The Kirkwood–Buff integrals and the volume-corrected preferential solvation parameters for the first solvation shell of binary mixtures of tetrahydrofuran with many organic solvents, calculated from reported thermodynamic data at the temperatures for which these data were available, are reported. The co-solvents include c-hexane, methyl-c-hexane, n-heptane, i-octane, benzene, toluene, ethylbenzene, 1-chlorobutane, dichloromethane, 1,2-dichloroethane, chloroform, 1,1,1-trichloroethane, tetrachlorom-ethane, tetrachloroethene, hexafluoro benzene, ethanol, 1-propanol, 2-propanol, dibutyl ether, acetic acid, acetone, dimethyl sulfoxide, tetramethylene sulfone (sulfolane), acetonitrile, pyrrolidine, and triethylamine. The preferential solvation parameters of these mixtures are discussed in terms of the interactions that occur.read more
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The Kirkwood-Buff theory and the effect of cosolvents on biochemical reactions.
Seishi Shimizu,Chandra L. Boon +1 more
TL;DR: A statistical mechanical framework based upon Kirkwood-Buff theory is presented, which enables one to extract a picture of the cosolvent effect at a molecular level from experimental data, and shows the combination of two experimental results, namely, thecosolvent-induced equilibrium shift and the partial molar volume change upon the reaction, is shown to yield the number of water and cosol vent molecules bound or released during a reaction.
Journal ArticleDOI
Preferential solvation of rosmarinic acid in binary solvent mixtures of ethanol + water and methanol + water according to the inverse Kirkwood–Buff integrals method
TL;DR: The preferential solvation parameters of rosmarinic acid in binary solvent mixtures of ethanol+water and methanol+water were derived from their thermodynamic properties by means of the inverse Kirkwood-Buff integrals method.
Journal ArticleDOI
Dynamics of water in concentrated solutions of amphiphiles: key roles of local structure and aggregation.
TL;DR: The critical importance of the solute concentration is evidence in determining the magnitude of the slowdown in water dynamics compared to the bulk situation and the water reorientational dynamics is shown to be quantitatively described by an extended jump model.
Journal ArticleDOI
A Kirkwood‐Buff derived force field for amides
Myungshim Kang,Paul E. Smith +1 more
TL;DR: The models presented here provided a basis for an accurate force field for peptides and proteins and indicate a high degree of solvation with only 15% of the NMA molecules involved in solute–solute hydrogen bonding.
Journal ArticleDOI
5-Nitrosalicylaldehyde in aqueous co-solvent mixtures of methanol, ethanol, isopropanol and acetonitrile: Solubility determination, solvent effect and preferential solvation analysis
TL;DR: In this article, the preferential solvation parameters for methanol, ethanol, isopropanol, and acetonitrile were analyzed using the inverse Kirkwood-Buff integrals.
References
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Journal ArticleDOI
Statistical thermodynamics of liquid mixtures: A new expression for the excess Gibbs energy of partly or completely miscible systems
D. S. Abrams,John M. Prausnitz +1 more
TL;DR: The UNIQUAC equation as discussed by the authors is a semi-theoretical equation for the excess Gibbs energy of a liquid mixture, which is generalized through introduction of the local area fraction as the primary concentration variable.
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Vapor-Liquid Equilibrium. XI. A New Expression for the Excess Free Energy of Mixing
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Solute–solute interactions in water. II. An analysis through the Kirkwood–Buff integrals for 14 organic solutes
E. Matteoli,Luciano Lepori +1 more
TL;DR: In this paper, the Kirkwood-Buff integrals Gij defined by Gij =∫∞0 [gij(r) −1] 4πr2dr=f(a,V,K), (i=1,2; j= 1,2), have been calculated in the whole concentration range.
Journal ArticleDOI
Polarity, hydrogen bonding, and structure of mixtures of water and cyanomethane
Yizhak Marcus,Yoelit Migron +1 more
TL;DR: In this article, the polarity of mixtures of water and cyanomethane was established from measurements of Kamlet and Taft's (KT's) π* their hydrogen bond acceptance ability from measurements, β, and α, with suitable solvatochromic indicators.
Journal ArticleDOI
Interaction of the peptide bond with solvent water: a vapor phase analysis.
TL;DR: The results suggest that the peptide bond represents an extreme among uncharged functional groups in the degree to which it is stabilized by solvent water, and that the observed equilibria of biosynthesis and hydrolysis of peptide bonds in aqueous solution are largely determined by differences between reactants and products in their free energies of solvation.