Simulation and design for energy storage materials

被引：6
|
作者：
Zhou Zhen [1 ]
Yan Tian-Ying [1 ]
Gao Xue-Ping [1 ]
机构：
[1] Nankai Univ, Inst Comp Sci, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China
来源：
ACTA PHYSICO-CHIMICA SINICA | 2006年 / 22卷 / 09期
关键词：
energy storage materials; first principles; computational materials science; materials design; molecular dynamics simulation;
D O I：
10.3866/PKU.WHXB20060927
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Popular computational methods were reviewed, such as first-principle calculations, molecular dynamics simulation, and Monte Carlo simulation. Novel results and important progress were introduced to exhibit the great roles of the above methods utilized in simulating lithium ion battery and hydrogen storage materials. The wide use of material simulation and design is prospected for the future material innovation in the field of energy storage.
引用
收藏
页码：1168 / 1174
页数：7
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