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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (2): 297-300. 上一篇    

研究论文

层柱状微孔材料吸附存储天然气的Monte Carlo模拟

曹达鹏;汪文川;段雪;矫庆泽   

  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

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414

被引次数

55 | 4

采用巨正则系综MonteCarlo方法模拟了天然气中主要成分甲烷在层柱状微孔材料中T=300K下的吸附存储，在模拟中层柱状微孔采用Yi等人建立的柱子均匀分布在两炭孔墙之间的模型来表征。甲烷分子采用Lennard-Jones球型分子模型，炭孔墙采用Steele的10-4-3模型，对孔宽为1.36nm的层柱微孔，模拟了四个不同孔率的层柱材料吸附甲烷的情形。得到了孔中流体的局部密度分布以及吸附等温线，对比不同孔率下甲烷的吸附量，得到了此情形吸附甲烷的较佳孔率为0.94。

关键词: 层柱状, 微孔, 甲烷, 多孔材料, 油气储存, 吸附, 天然气, 蒙特卡洛模拟, 巨正则系综

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.

Key words: MICROPOROUS, METHANE, POROUS MATERIALS, OIL-GAS STORAGE, ADSORPTION, NATURAL GAS, MONTE CARLO SIMULATION

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