Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport

Biswas, Rajib; Tse, Ying-Lung Steve; Tokmakoff, Andrei; Voth, Gregory A.

doi:10.1021/acs.jpcb.5b09466

Title: Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport

Journal Article · Tue Nov 17 00:00:00 EST 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.5b09466· OSTI ID:1760973

Biswas, Rajib ^[1]; Tse, Ying-Lung Steve ^[1]; Tokmakoff, Andrei ^[1]; Voth, Gregory A. ^[1]

Univ. of Chicago, IL (United States)

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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Research Organization:: Univ. of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); US Department of Defense (DOD)

Grant/Contract Number:: SC0005418; SC0014305; CHE-1465248

OSTI ID:: 1760973

Alternate ID(s):: OSTI ID: 1512308; OSTI ID: 1582237

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 120, Issue 8; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 63 works

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