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Simulation of hydrogen adsorption in molecular sieves

Chen Shan-Jun Sun Wei-Guo Luo Jiang-Shan Tang Yong-Jian Wang Chao-Yang Dai Wei

Simulation of hydrogen adsorption in molecular sieves

Chen Shan-Jun, Sun Wei-Guo, Luo Jiang-Shan, Tang Yong-Jian, Wang Chao-Yang, Dai Wei
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  • The adsorption of hydrogen in AFS and AST molecular sieves are studied using grand canonical Monte Carlo (GCMC) technique in this paper. Dubinin-Astakhov(DA)method was employed to analyzed the physical reasons which affect the storage of hydrogen. The work in this paper facilitates direct rational design and synthesis of the materials which apply to storage of hydrogen, and provide a powerful theoretical support to improve the hydrogen storage capability of the materials.
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  • Received Date:  29 November 2007
  • Accepted Date:  29 June 2008
  • Published Online:  20 March 2009

Simulation of hydrogen adsorption in molecular sieves

  • 1. (1)四川大学原子与分子物理研究所,成都 610065; (2)中国工程物理研究院激光聚变研究中心,绵阳 621900; (3)中国工程物理研究院激光聚变研究中心,绵阳 621900;四川大学原子与分子物理研究所,成都 610065

Abstract: The adsorption of hydrogen in AFS and AST molecular sieves are studied using grand canonical Monte Carlo (GCMC) technique in this paper. Dubinin-Astakhov(DA)method was employed to analyzed the physical reasons which affect the storage of hydrogen. The work in this paper facilitates direct rational design and synthesis of the materials which apply to storage of hydrogen, and provide a powerful theoretical support to improve the hydrogen storage capability of the materials.

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