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

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TitleA comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields.
Publication TypeJournal Article
Year of Publication2013
AuthorsLin, B, He, X, Mackerell, AD
JournalJ Phys Chem B
Volume117
Issue36
Pagination10572-80
Date Published2013 Sep 12
ISSN1520-5207
KeywordsMethanol, Molecular Dynamics Simulation, Solutions, Solvents, Thermodynamics, Water
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.

DOI10.1021/jp4061889
Alternate JournalJ Phys Chem B
PubMed ID23947568
PubMed Central IDPMC3787518
Grant ListR01 GM072558 / GM / NIGMS NIH HHS / United States
GM051501 / GM / NIGMS NIH HHS / United States
R01 GM051501 / GM / NIGMS NIH HHS / United States
R29 GM051501 / GM / NIGMS NIH HHS / United States
GM072558 / GM / NIGMS NIH HHS / United States