Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.

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TitleSimulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.
Publication TypeJournal Article
Year of Publication2013
AuthorsLuo, Y, Jiang, W, Yu, H, Mackerell, AD, Roux, B
JournalFaraday Discuss
Volume160
Pagination135-49; discussion 207-24
Date Published2013
ISSN1359-6640
KeywordsIons, Models, Theoretical, Salts, Solutions, Water
Abstract

The accuracy of empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at infinite dilution. However, the failure of these models to represent accurately the properties of concentrated solutions cannot be excluded. Here, these issues are illustrated for a polarizable potential based on classical Drude oscillators. To model accurately concentrated ionic solutions, the parameters of the potential functions are optimized to reproduce osmotic pressure data. The sodium-chloride potential of mean force in solution calculated from the empirically-adjusted model is consistent with the results from that calculated from ab initio CPMD simulations.

Alternate JournalFaraday Discuss.
PubMed ID23795497
PubMed Central IDPMC3695446
Grant ListR01 GM072558 / GM / NIGMS NIH HHS / United States
CAO 93577 / CA / NCI NIH HHS / United States
GM-051501 / GM / NIGMS NIH HHS / United States
R01 GM051501 / GM / NIGMS NIH HHS / United States
R29 GM051501 / GM / NIGMS NIH HHS / United States
GM-072558 / GM / NIGMS NIH HHS / United States