Molecular simulations of methane, ethane and propane adsorption on TON

作     者：Cheng PENG Zhi LI Xiao-min SUN 

作者机构：Department of Chemistry Tongji University Shanghai 200092 China College of Water Conservancy Changsha Science and Technology University Changsha 410114 China The Environment Research Institute of Shandong University Jinan 250100 China 

出 版 物：《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 (浙江大学学报（英文版）A辑（应用物理与工程）)

年 卷 期：2009年第10卷第11期

页      面：1636-1641页

核心收录：

学科分类：081702[工学-化学工艺] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Project (No. 20873074) supported by the National Natural Science Foundation of China 

主　　题：Monte Carlo simulations Zeolite Adsorption 

摘      要：The aim of this study was to understand and characterize the adsorption of small alkanes, namely methane, ethane and propane, in zeolite TON through detailed Monte Carlo simulations. The isotherms of pure components were calculated and showed good agreement with experimental data. The adsorption positions, adsorption energy of pure components and isotherms of mixtures were also simulated and the results are discussed.