Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (09): 1168-1174.doi: 10.3866/PKU.WHXB20060927

• Review • Previous Articles    

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

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