论文部分内容阅读
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 4 1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 4 1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 .GC MC模拟结果发现 ,在 180K和 30 0K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 30 0K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 ethane at different temperatures in MCM 4 1 with different pore diameters was studied by computer simulation method, in which the ethane molecules were characterized by two LJ-centered potential models and the interaction between ethane molecules and MCM 4 1 pore walls was carried out using a continuous In addition to examining the effects of temperature and pore size on the adsorption capacity, the distribution of the ethane molecules in the pores in the methyl and centroids and the orientation of ethane molecules in the pores The results of GC MC show that more ethane molecules tend to be arranged along the wall surface at 180K and 30K, while the remaining fluid molecules tend to be arranged perpendicular to the wall surface at 180K, The rest of the molecules did not tend to be perpendicular to the wall as they did at 180 K. The simulation also showed that the arrangement of ethane molecules was disordered and disordered even at a lower temperature of 180K, except near the wall.