物理化学学报 >> 2006, Vol. 22 >> Issue (09): 1168-1174.doi: 10.3866/PKU.WHXB20060927

综述 上一篇    

储能材料的模拟与设计

周震;言天英;高学平   

  1. 南开大学新能源材料化学研究所, 科学计算研究所, 天津 300071
  • 收稿日期:2006-01-16 修回日期:2006-03-27 发布日期:2006-09-04
  • 通讯作者: 周震 E-mail:zhouzhen@nankai.edu.cn

Simulation and Design for Energy Storage Materials

ZHOU Zhen;YAN Tian-Ying;GAO Xue-Ping   

  1. Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China
  • Received:2006-01-16 Revised:2006-03-27 Published:2006-09-04
  • Contact: HOU Zhen E-mail:zhouzhen@nankai.edu.cn

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.

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

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.

Key words: Energy storage materials, First principles, Computational materials science, Materials design, Molecular dynamics simulation