苯酚在ITQ-1分子筛中吸附特性的分子模拟研究

用巨正则统计系综蒙特卡罗模拟,研究了苯酚分子在ITQ-1分子筛中的吸附特性,从苯酚分子的粒子分布云图上,可发现分子的扩散和吸附在十二元环通道和十元环通道内都可进行。从一系列不同压力下的蒙特卡罗模拟还预测了苯酚在ITO-1中的吸附等温线。模拟结果表明,苯酚分子在一定压力和温度下,可通过十元环通道或连接十二元环超笼的十元环窗口到达分子筛孔道内部,达到较好的吸附平衡状态;同时还模拟了苯酚在水分子存在时,在ITQ～1分子筛中的吸附情况,结果表明,水分子的存在可降低苯酚分子的吸附,但从整体看影响较小。

Molecular simulation studies of the adsorptive behaviors of phenol in ITQ-1 molecular sieve

The adsorptive behaviors of phenol in ITQ-1 molecular sieve have been studied by using the grand canonical Monte Carlo simulations. The particle clouds of the phenol molecules indicate that the diffusion and adsorption of the molecules occur in both 12 -MR channels and 10 -MR channels. A series of grand canonical Monte Carlo simulation have been performed to predict the adsorption isotherms of those molecules at 313K and 0.01~0.13KPa. The simulations reveal that at a certain pressure and temperature phenol molecules can migrate through 10 -MR channels and 10-MR windows systems interconnecting 12-MR supercages and reach the adsorption equilibrium. The simulations of the adsorptive behaviors of phenol in TTQ-1 molecular sieve have also been conducted in presence of water molecules. The results reveal that the presence of water molecules reduces the number of the adsorptive phenol molecules, but its effect is generally weak.