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Title: A modified two-state empirical valence bond model for proton transport in aqueous solutions

A detailed analysis of the proton solvation structure and transport properties in aqueous solutions is performed using classical molecular dynamics simulations. A refined two-state empirical valence bond (aTS-EVB) method, which is based on the EVB model of Walbran and Kornyshev and the anharmonic water force field, is developed in order to describe efficiently excess proton transport via the Grotthuss mechanism. The new aTS-EVB model clearly satisfies the requirement for simpler and faster calculation, because of the simplicity of the two-state EVB algorithm, while providing a better description of diffusive dynamics of the excess proton and water in comparison with the previous two-state EVB models, which significantly improves agreement with the available experimental data. The results of activation energies for the excess proton and water calculated between 300 and 340 K (the temperature range used in this study) are also found to be in good agreement with the corresponding experimental data.
Authors:
 [1] ; ;  [2]
  1. Graduate School of Engineering, Tohoku University, Sendai, Miyagi 980-8577 (Japan)
  2. Institute of Fluid Science, Tohoku University, Sendai, Miyagi 980-8577 (Japan)
Publication Date:
OSTI Identifier:
22490868
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACTIVATION ENERGY; ALGORITHMS; AQUEOUS SOLUTIONS; COMPARATIVE EVALUATIONS; EXPERIMENTAL DATA; MOLECULAR DYNAMICS METHOD; PROTON TRANSPORT; PROTONS; SIMULATION; SOLVATION; TEMPERATURE RANGE; WATER