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J Phys Chem B. 2013 Sep 12;117(36):10572-80. doi: 10.1021/jp4061889. Epub 2013 Aug 29.

A comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields.

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1
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland , 20 Penn Street HSFII, Baltimore, Maryland 21201, United States.

Abstract

A comparative study on aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields was carried out by employing Kirkwood-Buff analysis. It was shown that both models reproduced the experimental Kirkwood-Buff integrals and excess coordination numbers adequately well over the entire concentration range. The Drude model showed significant improvement over the additive model in solution densities, partial molar volumes, excess molar volumes, concentration-dependent diffusion constants, and dielectric constants. However, the additive model performed somewhat better than the Drude model in reproducing the activity derivative, excess molar Gibbs energy, and excess molar enthalpy of mixing. This is due to the additive achieving a better balance among solute-solute, solute-solvent, and solvent-solvent interactions, indicating the potential for improvements in the Drude polarizable alcohol model.

PMID:
23947568
PMCID:
PMC3787518
DOI:
10.1021/jp4061889
[Indexed for MEDLINE]
Free PMC Article
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