【摘要】 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.更多还原

【Abstract】 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.更多还原