乙烷在中孔分子筛MCM-41中吸附的计算机分子模拟

采用计算机模拟方法研究不同温度下乙烷在不同孔径的MCM-41中的吸附.其中乙烷分子采用两个LJ中心的势模型表征，乙烷分子与MCM-41孔壁的相互作用采用一个连续的势模型表示.除考察了温度、孔径对吸附量的影响外，还研究这些量对乙烷分子在孔中的甲基和质心的分布，以及它们对乙烷分子在孔中的排列方向的影响.GCMC模拟结果发现，在180K和300K时壁面处都有较多的乙烷分子倾向于沿着壁面排列，同时在180K时其余的流体分子倾向于垂直于壁面排列，而在300K时其余的分子并不像在180K时一样倾向于垂直于壁面排列.模拟结果还表明，除壁面附近外，即使是在180K的较低温度下，乙烷分子的排列也是混乱和无序的.

Adsorption of linear ethane molecules in MCM-41 by molecular simulation

Grand canonical Monte Carlo method is used to simulate the adsorption of linear two centre ethane molecules in MCM-41 of different pore sizes at different temperatures and a range of pressures.Beside the amount of adsorption, the local density profiles for the mass centre and methyl groups as well as the angle distributions simulated for the ethane molecules are used to explore microscopic and orientational structures of the adsorbate inside MCM-41. The results indicate that ethane molecules near the wall of MCM-41 prefer to lie on the surface both at 180 and 300 K, while the rest molecules exhibit a trend to be perpendicular to the wall,and the increase of temperature makes the molecules placed more randomly.In addition, the distributions show that the molecules in the vicinity of the centre are basically disordered even at a low temperature of 180 K.