On the theory of solute solubility in mixed solvents.
Paul E. Smith,Robert M. Mazo +1 more
TLDR
A series of equations are developed for the study of the effects of cosolvents on the solubility of a solute in mixed solutions where the solute displays a finitesolubility.Abstract:
A series of equations are developed for the study of the effects of cosolvents on the solubility of a solute in mixed solutions where the solute displays a finite solubility. The equations differ depending on the scale used for the solute (and cosolvent) concentrations. The expressions use Kirkwood-Buff integrals to relate the changes in solubility to changes in the local solution composition around the solute and can be applied to study any type of ternary system including electrolyte cosolvents. The expressions provided here differ from previous approaches because of the use of a semi-open ensemble and the extension to finite solute solubilities.read more
Citations
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A review of surfactants as corrosion inhibitors and associated modeling
TL;DR: A review of surfactants as corrosion inhibitors is designed to provide systemic evaluation of various physical and chemical properties, surfactant behaviors in corrosive environments, and their influence in corrosion inhibition.
Journal ArticleDOI
Mechanism of Hydrophobic Drug Solubilization by Small Molecule Hydrotropes
TL;DR: The rigorous FTS poses serious doubts over the other common hypothesis: self-aggregation of the hydrotrope hinders, rather than promotes, solubilization.
Journal ArticleDOI
Hydrotropy: binding models vs. statistical thermodynamics.
TL;DR: It is shown that a rigorous statistical thermodynamic theory (the fluctuation solution theory originated by Kirkwood and Buff) requires the total reconsideration of such a paradigm and the excess solvation number is the key quantity for describing the solute-hydrotrope interaction.
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The mechanism of cellulose solubilization by urea studied by molecular simulation
TL;DR: In this paper, the effect of urea and thiourea on the solvent quality of aqueous solutions with respect to cellulose was investigated using molecular dynamics simulation, and it was found that urea is preferentially adsorbed on the hydrophobic faces of the anhydroglucose rings but has the same affinity as water to the hydroxyl groups.
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Properties of Ion Complexes and Their Impact on Charge Transport in Organic Solvent-Based Electrolyte Solutions for Lithium Batteries: Insights from a Theoretical Perspective
TL;DR: In this paper, the authors review molecular key principles of ion complexes in multicomponent electrolyte solutions in regards of their influence on charge transport mechanisms, and provide a rational for beneficial properties of ions, solvent, co-solvent and additive molecules.
References
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The Statistical Mechanical Theory of Solutions. I
John G. Kirkwood,Frank P. Buff +1 more
TL;DR: In this article, a general statistical mechanical theory of solutions is developed with the aid of the theory of composition fluctuations in the grand canonical ensemble, where the derivatives of the chemical potentials and osmotic pressure with respect to concentrations, the partial molar volumes, and compressibility may be expressed in terms of integrals of the radial distribution functions of the several types of molecular pairs present in the solution.
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An algebraic method that includes Gibbs minimization for performing phase equilibrium calculations for any number of components or phases
Gustavo A. Iglesias-Silva,Adrian Bonilla-Petriciolet,Philip T. Eubank,James C. Holste,Kenneth R. Hall +4 more
TL;DR: In this article, the authors proposed a more efficient algorithm to achieve the results that includes Gibbs minimization when we know the number of phases, using the orthogonal derivatives, the tangent plane equation and mass balances, which is easier and faster than finding tangents or areas and appears to converge as fast as the K-value method.