2017年10月
Parameterization of Reactive Force Field for Iron–Water System
Journal of Computer Chemistry, Japan
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- 巻
- 16
- 号
- 4
- 開始ページ
- 110
- 終了ページ
- 111
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.2477/jccj.2017-0041
- 出版者・発行元
- 日本コンピュータ化学会
<p>Reactive force field parameters are re-optimized for simulating the stress corrosion cracking (SCC) of iron-based material in a supercritical water environment. The parameters for molecular dynamics (MD) simulation are determined by fitting the adsorption energies of H, OH, and H2O on an Fe(110) surface obtained by reactive force field to the density functional theory (DFT) calculations. The errors of adsorption energies for the most stable positions are less than 5%, and our parameters are in good agreement with the DFT calculations. The development of Fe/O/H parameters is expected to contribute to SCC simulation of iron-based materials in supercritical water environments.</p>
- リンク情報
- ID情報
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- DOI : 10.2477/jccj.2017-0041
- CiNii Articles ID : 130006243209