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Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution
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In this paper, the first few alkali halides in water were calculated using the specialization of the extended RISM equation to infinitely dilute systems, and the correlation functions and interionic potentials of mean force were calculated for a set of models corresponding to the first many halide in water.Abstract:
Using the specialization of the extended RISM equation to infinitely dilute systems, we have calculated correlation functions and interionic potentials of mean force for a set of models corresponding to the first few alkali halides in water. From the results obtained at infinite dilution we calculate the lowest order corrections to the solution properties of the ions. Higher concentrations are explored by using the interionic potentials of mean force at infinite dilution as effective solvent mediated pair potentials. Our results indicate that certain thermodynamic properties, such as the mean activity coefficients and osmotic pressures, are quite sensitive to the details of both the theory and the potential models.read more
Citations
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Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
InSuk Joung,Thomas E. Cheatham +1 more
TL;DR: These efforts to build better models of the monovalent ions within the pairwise Coulombic and 6-12 Lennard-Jones framework are described, where the models are tuned to balance crystal and solution properties in Ewald simulations with specific choices of well-known water models.
Journal ArticleDOI
A generalized reaction field method for molecular dynamics simulations
TL;DR: In this paper, an analytical solution of the linearized Poisson-Boltzmann (PB) equation valid in a spherical region is obtained, which can be used for evaluating the electrostatic potential and its derivative at the origin of the sphere.
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Computer simulations of NaCl association in polarizable water
David Smith,Liem X. Dang +1 more
TL;DR: In this paper, classical molecular dynamics computer simulations have been used to investigate the thermodynamics and kinetics of sodium chloride association in polarizable water, and the ion-water interaction potentials have been constructed through fitting to both experimental gas phase binding enthalpies for small ion−water clusters and to the measured structures and solvation enthpies of ionic solutions.
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Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations
Dmitrii Beglov,Benoît Roux +1 more
TL;DR: In this paper, an approach was developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations of a finite cluster. Butane and alanine dipeptide in water were used to examine the dependence of the results on the number of water molecules included explicitly in the simulations.
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Implicit solvent models
Benoît Roux,Thomas Simonson +1 more
TL;DR: Implicit solvent models for biomolecular simulations are reviewed and their underlying statistical mechanical basis is discussed, and the relation between the solute fluctuations and its macroscopic dielectric constant(s) clarified.
References
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Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids
David Chandler,Hans C. Andersen +1 more
TL;DR: In this paper, the optimized cluster expansion methods developed in the first article of this series (I) are generalized to apply to molecular fluids, making use of summations of ring and chain cluster diagrams.
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Osmotic Coefficients and Mean Activity Coefficients of Uni‐univalent Electrolytes in Water at 25°C
Walter J Hamer,Yung-Chi Wu +1 more
TL;DR: In this paper, the osmotic coefficients and mean activity coefficients of uni-univalent electrolytes in aqueous solutions at 25 °C were derived using the molality or weight basis.