| 储能材料的模拟与设计 |
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| 引用本文： | 周震,言天英,高学平.储能材料的模拟与设计[J].物理化学学报,2006,22(9):1168-1174. |
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| 作者姓名： | 周震 言天英 高学平 |
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| 作者单位： | Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China |
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| 基金项目： | 国家重点基础研究发展计划(973计划);国家自然科学基金 |
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| 摘 要： | 综述了近年来常用的计算模拟方法, 如第一原理计算, 分子动力学和蒙特-卡罗模拟. 介绍了应用这些方法在锂离子电池材料和储氢材料等储能材料研究中取得的成果和最新的进展, 展望了计算材料学和材料设计学在该领域中的应用前景.
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| 关 键 词： | 储能材料 第一原理 计算材料学 材料设计学 分子动力学模拟 |
| 收稿时间： | 2006-01-16 |
| 修稿时间： | 2006-03-27 |
Simulation and Design for Energy Storage Materials |
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| ZHOU Zhen,YAN Tian-Ying,GAO Xue-Ping.Simulation and Design for Energy Storage Materials[J].Acta Physico-Chimica Sinica,2006,22(9):1168-1174. |
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| Authors: | ZHOU Zhen YAN Tian-Ying GAO Xue-Ping |
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| Institution: | Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China |
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| Abstract: | 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. |
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| Keywords: | Energy storage materials First principles Computational materials science Materials design Molecular dynamics simulation |
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