- Global and Local Properties of Mixtures: An Expanded Paradigm for the Study of Mixtures

doi:10.1201/b14014-7

Cited by 3 publications

(2 citation statements)

References 49 publications

(76 reference statements)

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“…Several approaches have been suggested and recently reviewed. 51 In the past, while developing the Kirkwood−Buff derived force fields, we simply averaged the running integrals over a short (0.2−0.3 nm in length) region beyond which the correlation functions appeared to be unity, or where the data beyond the cutoff appeared to be purely noise. 8,54 This is clearly subjective.…”

Section: Quality Of the Integrals And Fluctuationsmentioning

confidence: 99%

“…It is somewhat surprising that one can obtain reliable triplet integrals, considering that there has been significant discussion concerning the precision of the pair integrals obtained from closed system simulations (see section 3). 51 We assume that the use of large system sizes, followed by the extrapolation analysis, has dramatically increased the precision of these calculations.…”

Section: The Journal Of Physical Chemistry Bmentioning

confidence: 99%

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Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation

Ploetz

Smith

2015

J. Phys. Chem. B

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Recent advances in fluctuation solution theory (FST) have provided access to information concerning triplet fluctuations and integrals, in addition to the established pair fluctuations and integrals, for liquids and liquid mixtures using both experimental and simulation data. Here, FST is used to investigate pair and triplet correlations for (i) pure water as provided by experiment and simulation using both polarizable and nonpolarizable water models, (ii) liquid mixtures of methanol and water as provided by experiment and simulation, and (iii) native and denatured states of proteins as provided by simulation. The last application is particularly powerful, as it provides exact equations for the volume, enthalpy, compressibility, thermal expansion, and heat capacity of a single protein form provided by a single simulation. In addition, a discussion of the quality of the integrals obtained from experiment and simulation is provided. The results clearly illustrate that FST can be a powerful tool for the analysis and interpretation of both experimental and simulation data in complex liquid mixtures, including biomolecular systems, and that current simulation protocols can provide reliable values for the pair and triplet correlations and integrals.

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Section: Quality Of the Integrals And Fluctuationsmentioning

confidence: 99%

Section: The Journal Of Physical Chemistry Bmentioning

confidence: 99%

Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation

Ploetz

Smith

2015

J. Phys. Chem. B

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Preferential Solvation in Binary and Ternary Mixtures

Pallewela

Smith

2015

J. Phys. Chem. B

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Preferential solvation has become a useful tool to help characterize and understand the properties of liquid mixtures. Here, we provide a new quantitative measure of preferential solvation in binary and ternary mixtures that uses Kirkwood-Buff integrals as input, but differs from traditional measures. The advantages of the new measure are highlighted and compared with established literature approaches. Molecular dynamics simulations are performed to further investigate the nature of binary mixtures, as described by the new and existing measures of preferential solvation. It is shown that the new measure of preferential solvation is rigorous, has a simple physical interpretation, can be easily related to the underlying thermodynamic properties of the mixture, and naturally leads to zero values for ideal mixtures.

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A comparison of force fields for ethanol–water mixtures

Mijaković

Polok

Kežić

et al. 2014

Molecular Simulation

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Aqueous ethanol mixtures are studied through molecular dynamics simulations with the focus on exploring how various force field models reproduce the association and its influence on selected thermo-physical properties of these mixtures. The most important conclusion seems to be the inadequacy of all classical force fields to reproduce the very peculiar shape of the excess enthalpy of these mixtures, as a function of the ethanol concentration, neither quantitatively nor qualitatively. The Kirkwood-Buff (KB) integrals calculated using the simulation data follow the same trends as the experimental ones. This suggests complicated correlation of the excess enthalpy with the concentration fluctuation and clustering in these mixtures. The KB force field shows better overall agreement with experimental results than the other studied models.

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- Global and Local Properties of Mixtures: An Expanded Paradigm for the Study of Mixtures

Cited by 3 publications

References 49 publications

Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation

Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation

Preferential Solvation in Binary and Ternary Mixtures

A comparison of force fields for ethanol–water mixtures

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