中文摘要：

采用巨正则系综Monte Carlo（GCMC）方法研究了CO／H2在碳纳米狭缝孔中的吸附和分离。H2和CO均采用单点Lennard-Jones（LJ）模型，孔壁作用势则用Steele10．4．3模型描述。研究结果表明，混合物中H2的吸附量高于与其分压相同压力下纯H2的吸附量，而CO则与之相反。通过不同孔宽下的模拟，得到吸附分离的最佳孔宽为0．74nm，此时H2和CA3的吸附量分别为2．0和12．9mmol／g，CO对H2的平衡分离因子达到6．5（温度为300K，压力为1．0MPa，等物质的量混合气体）。此外，还详细研究了压力、温度和混合气体组成对吸附量和平衡分离因子的影响，发现平衡分离因子随压力降低而提高，而低压下尤其明显，0．03MPa时平衡分离因子可超过9．0。随温度升高，平衡分离因子近乎线性下降；而随着体相混合气体中H2组成的增加，平衡分离因子显著提高。

英文摘要：

Grand canonical ensemble Monte Carlo （GCMC） simulations were carried out to investigate the adsorption and separation of CO/H2 in carbon slit nanopores. Both H2 and CO are modeled as single site spherical Lennard-Jones （LJ） molecules. The classical Steele 10-4-3 potential is used to describe the interaction between pore wall and fluid molecules. It was found that the adsorbed amount of H2 in the mixture is larger than that of pure Ha at the identical pressure, while that of CO is less for the mixture than for pure CO. By means of a series of simulations, an optimal pore width of 0.74 nm was obtained for adsorption separation. In this case, the adsorbed amounts of H2 and CO are 2.0 and 12.9 mmol/g for an equimolar mixture at 300 K and 1.0 MPa, with an equilibrium separation factor of 6.5. The effects of varying the pressure, temperature and composition of gas mixture on adsorption were also investigated. It was found that the equilibrium separation factor increases with the decrease of pressure, with the increase becoming more significant at low pressure, and exceeds 9 at 0.03 MPa. The equilibrium separation factor decreased almost linearly with the increase of temperature, while it is strongly affected by the concentration of H2 in the bulk gas mixture.