Y型分子筛中苯分子吸附特性的蒙特卡罗模拟研究  

Adsorption Properties of Benzene in Sodium-Y Zeolite by Monte Carlo Simulation

作　　者：陈丽蓉[1] 侯廷军[1] 李有勇[1] 徐筱杰[1] 

机构地区：[1]北京大学化学与分子工程学院,北京100871

出　　处：《计算机与应用化学》2000年第1期45-46,共2页Computers and Applied Chemistry

基　　金：国家自然科学基金

摘　　要：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 the benzene molecules near W site distribute in a relatively large area at room temperature.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 the benzene molecules near W site distribute in a relatively large area at room temperature.

关 键 词：分子筛 Y型 苯分子 吸附特性 蒙特卡罗模拟 

分 类 号：TQ424.25[化学工程] O242.1[理学—计算数学]