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Citation: ZHOU Zhen, YAN Tian-Ying, GAO Xue-Ping. Simulation and Design for Energy Storage Materials[J]. Acta Physico-Chimica Sinica, ;2006, 22(09): 1168-1174. doi: 10.3866/PKU.WHXB20060927 shu

Simulation and Design for Energy Storage Materials

1.
Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China

Received Date: 16 January 2006
Available Online: 4 September 2006

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.
- Energy storage materials;First principles;Computational materials science;Materials design;Molecular dynamics simulation
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