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 = 300K. Pillared layered material is modeled by the approach of Yi et al. with the uniform distribution 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.%采用巨正则系综Monte Carlo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=300 K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.
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