Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 120, Issue 8, Pages 1793-1804Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b09466
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Funding
- Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences, and Biosciences [DE-SC0005418, DE-SC0014305]
- National Science Foundation (NSF) [CHE-1465248]
- Croucher Foundation
- U.S. Department of Defense (DOD) High Performance Computing Modernization Program at the Engineer Research and Development Center (ERDC)
- Navy DOD Supercomputing Resource Centers
- University of Chicago Research Computing Center (RCC)
- U.S. Department of Energy (DOE) [DE-SC0005418] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1465248] Funding Source: National Science Foundation
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Results from condensed phase ab initio molecular dynamics (AIMD) simulations suggest a proton transfer reaction is facilitated by presolvation in which the hydronium is transiently solvated by four water molecules, similar to the typical solvation structure of water, by accepting a weak hydrogen bond from the fourth water molecule. A new version 3.2 multistate empirical valence bond (MS-EVB 3.2) model for the hydrated excess proton incorporating this presolvation behavior is therefore developed. The classical MS-EVB simulations show similar structural properties as those of the previous model but with significantly improved diffusive behavior. The inclusion of nuclear quantum effects in the MS-EVB also provides an even better description of the proton diffusion rate. To quantify the influence of anharmonicity, a second model (aMS-EVB 3.2) is developed using the anharmonic aSPC/Fw water model, which provides similar structural properties but improved spectroscopic responses at high frequencies.
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