Comparative study of the ReaxFF and potential models with density functional theory for simulating hexagonal ice

出版年份 2020 全文链接

标题

作者

关键词

Ice Ih, Molecular dynamics, Water model, TIP4P/ice, Density functional theory, Surface energy

出版物

Volume 177, Issue -, Pages 109546

出版商

Elsevier BV

发表日期

2020-02-04

DOI

10.1016/j.commatsci.2020.109546

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