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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 =3 0 0K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 1.3 6nm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.
Monte Carlo method is used to simulate the adsorption and storage of methane, the main component of natural gas, in T = 3000 K in the columnar microporous material.In the simulation, the middle columnar micropores are uniformly distributed in two carbon pores by Yi et al. Wall model, the Lennard-Jones spherical molecular model was adopted for the methane molecules, and Steele’s 10-4-3 model was used for the carbon cell wall. For the microporous pillars with a pore size of 1.3 6 nm, four different pores Rate of columnar material adsorbed methane.The local density distribution and adsorption isotherm of the fluid in the pore were obtained.Comparing the adsorption amount of methane with different porosity, the best porosity of methane adsorption was 0.94.