物理化学学报 >> 2009, Vol. 25 >> Issue (02): 285-290.doi: 10.3866/PKU.WHXB20090215

研究论文 上一篇    下一篇

甲烷在AFS型分子筛中的吸附模拟

陈善俊; 戴伟; 罗江山; 唐永建; 王朝阳; 孙卫国   

  1. 四川大学原子与分子物理研究所, 成都 610065; 中国工程物理研究院激光聚变研究中心, 四川 绵阳 621900
  • 收稿日期:2008-07-25 修回日期:2008-10-27 发布日期:2009-01-16
  • 通讯作者: 唐永建 E-mail:yj_tang2008@126.com

Simulation of Methane Adsorption in AFS Molecular Sieves

CHEN Shan-Jun; DAI Wei; LUO Jiang-Shan; TANG Yong-Jian; WANG Chao-Yang; SUN Wei-Guo   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China; Research Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China
  • Received:2008-07-25 Revised:2008-10-27 Published:2009-01-16
  • Contact: TANG Yong-Jian E-mail:yj_tang2008@126.com

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摘要： 采用巨正则系综蒙特卡罗(GCMC)方法模拟了甲烷分子在AFS型分子筛中的吸附量, 并和Dvren等人(Langmuir, 2004, 20: 2683)设计的金属有机骨架中的甲烷吸附量进行比较, 发现AFS型沸石分子筛对甲烷分子有很好的吸附性能, AFS型分子筛是中低压吸附储存天然气系统中的一种比较理想的吸附剂. 采用Dubinin Asakhov(DA)微孔分析方法, 分析了沸石结构对甲烷储量大小的影响, 总结了影响甲烷储量大小的物理因素.

关键词: 甲烷, 吸附等温线, 分子筛, 巨正则蒙特卡罗, 模拟

Abstract: The adsorption of methane in AFS molecular sieves was investigated by a grand canonical Monte Carlo (GCMC) simulation. The results were compared with the methane adsorption in IRMOF-6 materials obtained by Dvren et al. (Langmuir, 2004, 20: 2683). It was indicated that the adsorbed amouts in AFS were very striking. AFS molecular sieve is relative ideal adsorbent in the adsorbs storage natural gas system at the medium and low pressure. The Dubinin-Astakhov (DA) method was employed to analyze the physical factors that affect the storage of methane.

Key words: Methane, Adsorption isotherm, Molecular sieve, Grand canonical Monte Carlo, Simulation