Rational Design of organic functional materials for energy and environmental applications

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：wuguiyuan2009

【摘要】

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【作者】

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Weiqiao Deng

【机构】

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State Key Laboratory of Molecular Reaction Dynamics, Dalian National Laboratory for Clean Energy, Da

【出处】

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International Conference on Theoretical and High Performance

【发表日期】

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2013年4期

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　　Applying quantum mechanics and molecular dynamics simulation methods, we designed several efficient organic functional materials for energy and environmental applications.First, we combined the quantum mechanics calculation and Grand Canonical Monte Carlo method to study the interactions between lithium doped conjugated microporous polymer and hydrogen molecules, simulate the hydrogen storage performance of the polymer and obtain a polymer structure with excellent hydrogen storage performance.

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