Simulation of hydrogen adsorption in molecular sieves

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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.

Keywords:
storage of hydrogen /

adsorption isotherms /

grand canonical Monte Carlo
Authors and contacts
Dai Wei³,

Luo Jiang-Shan²,

Tang Yong-Jian²,

Wang Chao-Yang²,

Chen Shan-Jun¹,

Sun Wei-Guo¹

(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
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