Art

J-GLOBAL ID：201902266858828133   Reference number：19A2299520

Development of the ReaxFF Methodology for Electrolyte-Water Systems

電解質-水系のためのReaxFF法の開発【JST・京大機械翻訳】

Author (13)： Fedkin Mark V. (Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, Pennsylvania, United States) ,  Shin Yun Kyung (Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, Pennsylvania, United States) ,  Dasgupta Nabankur (Department of Engineering Science and Mechanics, The Pennsylvania State University, Pennsylvania, United States) ,  Yeon Jejoon (Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, Pennsylvania, United States) ,  Yeon Jejoon (Center for Composite Materials, University of Delaware, Delaware, United States) ,  Zhang Weiwei (Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, Pennsylvania, United States) ,  van Duin Diana (Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, Pennsylvania, United States) ,  van Duin Adri C. T. (Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, Pennsylvania, United States) ,  Mori Kento ,  Fujiwara Atsushi (Materials Science Department, MOLSIS Inc., Japan) ,  Machida Masahiko ,  Nakamura Hiroki ,  Okumura Masahiko (Center for Computational Science & e-Systems, Japan Atomic Energy Agency, Chiba, Japan)
Material： Journal of Physical Chemistry A  (Journal of Physical Chemistry A. Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory)
Volume： 123  Issue： 10  Page： 2125-2141  Publication year： 2019 
JST Material Number： C0334B  ISSN： 1089-5639  CODEN： JPCAFH  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： A new ReaxFF reactive force fi...

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Thesaurus term： force field ,  diffusion coefficient ,  heat of hydration ,  *electrolyte ,  cation ,  proton shift ,  radial distribution function ,  hydrogen ,  simulation ,  density functional method ,  ion ,  parameter ,  molecular dynamics ,  computer simulation ,  anion
Semi thesaurus term： *ReaxFF , 【Automatic Indexing@JST】

JST classification (3)： Other physical chemistry in general  (CB01030T) ,  Electronic structure of molecules  (BH05010Q) ,  Electrical and magnetic properties of molecules  (BH05032U)

Terms in the title (4)： 電解質 ,  水系 ,  ReaxFF ,  開発