Full atomistic kinetic Monte Carlo and first principles study on electromotive force of SOFC with direct counting approach

研究成果: Chapter in Book/Report/Conference proceedingConference contribution

抄録

An extended simulation method for electrochemical systems was proposed based on kinetic Monte Carlo method. The new kinetic Monte Carlo method adopts an open boundary condition for electrochemistry, and therefore the new kinetic Monte Carlo can be executed in a grand canonical ensemble characterized with electrochemical potential. In addition, a direct counting approach was introduced in the new kinetic Monte Carlo to calculate ionic current in the atomistic point of view, which will enable us to design solid oxide fuel cells with an extremely fine view. In this study, the new kinetic Monte Carlo was applied for the calculations of electromotive force of an oxygen concentration cell as the first target. The results on the calculated electromotive force were compared with those given by Nernst's equation for electrode potential and quantitative correspondences were confirmed, which clearly verifies the applicability of the new kinetic Monte Carlo with direct counting approach for electrochemical systems.

本文言語英語
ホスト出版物のタイトルECS Transactions
編集者S. C. Singhal, T. Kawada
出版社Electrochemical Society Inc.
ページ2815-2822
ページ数8
1
ISBN(電子版)9781607688150, 9781607688150
DOI
出版ステータス出版済み - 5 30 2017
外部発表はい
イベント15th International Symposium on Solid Oxide Fuel Cells, SOFC 2017 - Hollywood, 米国
継続期間: 7 23 20177 28 2017

出版物シリーズ

名前ECS Transactions
番号1
78
ISSN(印刷版)1938-6737
ISSN(電子版)1938-5862

その他

その他15th International Symposium on Solid Oxide Fuel Cells, SOFC 2017
国/地域米国
CityHollywood
Period7/23/177/28/17

All Science Journal Classification (ASJC) codes

  • 工学(全般)

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