Y型分子筛中苯分子定域和流动性的蒙特卡罗模拟研究

Localization and Mobility of Benzene in Sodium-Y Zeolite by Monte Carlo Simulation

用巨正则蒙特卡罗模拟方法研究了NaY分子筛中苯的扩散性质.结果表明,在苯分子的扩散过程中,钠Y分子筛中存在两个不同的吸附位点.并且,通过高吸附值下这两个吸附位点附近苯分子粒子分布云图的分析,可以发现这两个吸附位点附近的苯分子具有不同的迁移特性,位点C附近的苯分子基本上是定域的,但位点W附近的苯分子则分散在一个相对较广的区域内,可以在超笼内从一个位点迁移到另一个位点.

The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites between the benzene molecules and the NaY zeolite. Moreover, the analysis of sorbate mass cloud predicts that at high loadings the benzenes near these two adsorption sites have different migration behaviors. The benzene molecules near C site are essentially localized, but those molecules near W site distribute in a relatively large area at room temperature.