Development of the new model for the proton hopping by Molecular Dynamics simulation

Hironori Sakai, Taiki Yoshida, Takashi Tokumasu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The aim of this study is refinement of proton(s) hopping rate by applying new model for Molecular Dynamics (MD) calculation with Empirical Valence Bond (EVB) method. The overview about this new model is an acceptor selection method based on energy prediction instead of the one based on distance. The effect of water molecules outside the Eigen cation was mainly considered in this new model. Then, microenvironment interaction to the formation of the cluster and proton hopping were reasonably expressed as an actual condition. This procedure was applied for proton hopping. The total number of cluster formation and cancel were also analyzed.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 11
Pages2097-2103
Number of pages7
Edition1
DOIs
Publication statusPublished - 2011 Dec 1
Event11th Polymer Electrolyte Fuel Cell Symposium, PEFC 11 - 220th ECS Meeting - Boston, MA, United States
Duration: 2011 Oct 92011 Oct 14

Publication series

NameECS Transactions
Number1
Volume41
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other11th Polymer Electrolyte Fuel Cell Symposium, PEFC 11 - 220th ECS Meeting
CountryUnited States
CityBoston, MA
Period11/10/911/10/14

ASJC Scopus subject areas

  • Engineering(all)

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