Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (2): 297-300.

Original Articles

### 层柱状微孔材料吸附存储天然气的Monte Carlo模拟

1. 北京化工大学化学工程学院;北京化工大学理学院
• 发布日期:2001-02-15

### Monte carblo simulation of natural gas adsorption storage in pillared layered material

Cao Dapeng;Wang Wenchuan;Duan Xue;Jiao Qingze

• Published:2001-02-15

Grand canonical ensemble Monte Carlo (GCEMC) method has been used for adsorption storage of methane, the main component in natural gas, in pillared layered material at T=300 K . Pillared layered material is modeled by the approach of Yi et al . with the uniform drstribution of pillars. Methane is described as a spherical Lennard - Jones molecule, and 10-4-3 potential from Steele is used for representing the interaction between methane and a carbon wall in the GCEMC simulation. The local density profiles and the adsorption isotherms of methane adsorbed in pillared layered material with 4 various porosities in the pores of width 1.36 nm were obtained. Consequently, an optimum porosity of the pillared layered material is recommended for the adsorption storage of methane.

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