用蒙特卡罗模拟方法研究环氧乙烷在HZSM-5分子筛上的吸附行为  

Monte Carlo Simulation for the Adsorption Behavior of Ethylene Oxide on HZSM-5 Zeolite

作　　者：吴琼 栾志强 戴荣继[2] 李凯 叶平伟 赵立峰 WU Qiong;LUAN Zhi-qiang;DAI Rong-ji;LI Kai;YE Ping-wei;ZHAO Li-feng(Research Institute of Chemical Defence, Beijing 100191, China;School of Life Science, Beijing Institute of Technology, Beijing 100081, China;National Institute of Biological Sciences, Beijing 102206, China)

机构地区：[1]军事科学院防化研究院,北京100191 [2]北京理工大学生命学院,北京100081 [3]北京生命科学研究所,北京102206

出　　处：《北京理工大学学报》2018年第3期325-330,共6页Transactions of Beijing Institute of Technology

基　　金：国家重点研发计划项目(2016YFC0204205);国家"八六三"计划项目(2012AA063101);国家重点实验室基金资助项目(SKLNBC03010)

摘　　要：为研究硅铝比和湿度变化对环氧乙烷(EO)在分子筛上吸附性能的影响,采用巨正则系综蒙特卡罗模拟方法与NPT系综蒙特卡罗模拟方法相结合的策略,从分子水平上初步研究了两种湿度条件下环氧乙烷在不同硅铝比的HZSM-5分子筛上的吸附行为.结果表明,在EO浓度为1g/m^3时,30%RH和90%RH两种湿度环境下硅铝比为25~120的HZSM-5分子筛对EO均有较好的吸附效果,低湿度条件下的吸附量略高于高湿度条件.实测试验对模拟结果的验证表明,文中所采用的模拟条件和方法能够更好地适用于EO在ZSM-5上的吸附过程的研究;该模拟方法能够为EO的去除寻找合适的吸附材料,为优化去除条件提供理论依据.In order to study the effects of silica-alumina ratio and changes in water content on the adsorption performance of epoxy ethane,a combined strategy of grand canonical Monte Carlo（GCMC）and isothermal-isobaric ensemble（NPT）was used to analyze the adsorption of ethylene oxide（EO）on HZSM-5 zeolite under different humidity on molecular level.The results show that,under two different relative humidity（RH）conditions,which are 30%and 90%respectively,the HZSM-5 zeolite with 25~120 Si/Al ratios have better adsorption performance of ethylene oxide with concentration 1 000 mg/m^3.The adsorption quantity of HZSM-5 under low humidity is slightly higher than that under high humidity.At last,the simulation results were validated by experiment.It means that the simulation conditions and methods used are suitable for the adsorption process analysis of EO on ZSM-5.The simulation results provide a theoretical basis for seeking out the EO adsorption materials and optimizing the remove conditions of EO.

关 键 词：环氧乙烷 HZSM-5 蒙特卡罗模拟 吸附性能 

分 类 号：X511[环境科学与工程—环境工程]