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

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1 g/m3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. 

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

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/m3.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.