A refined MS-EVB model for proton transport in aqueous environments

Kyoyeon Park, Wei Lin, Francesco Paesani

Research output: Contribution to journalArticlepeer-review

76 Scopus citations

Abstract

In order to improve the description of proton mobility in aqueous environments, a revised multistate empirical valence bond model (aMS-EVB3) is developed. The new aMS-EVB3 model is built upon an anharmonic water force field (aSPC/Fw) in which the OH bond potential is described through a quartic approximation to a Morse potential. First, it is shown that the aSPC/Fw anharmonic water model provides an accurate description of water at ambient conditions and reproduces the available experimental data for several structural, thermodynamic, and dynamical properties. Second, it is shown that, when applied to the study of proton solvation and transport in bulk water, the new aMS-EVB3 model accurately describes the solvation structure around the excess proton. Importantly, the new aMS-EVB3 model predicts a significantly larger proton diffusion coefficient than previous models, which largely improves the agreement with the available experimental data.

Original languageEnglish (US)
Pages (from-to)343-352
Number of pages10
JournalJournal of Physical Chemistry B
Volume116
Issue number1
DOIs
StatePublished - Jan 12 2012

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