MCM-41中混合势模型及简单流体吸附的巨正则 Monte Carlo模拟  

A hybrid potential model for MCM-41 and the grand canonical Monte Carlo simulation of the adsorption of simple fluids in it

作　　者：刘蓓[1] 张现仁[1] 

机构地区：[1]北京化工大学化学工程学院,北京100029

出　　处：《计算机与应用化学》2004年第5期685-689,共5页Computers and Applied Chemistry

基　　金：国家重大基础研究计划资助项目(G2000048010);国家自然科学基金(20236010)

摘　　要：提出了一个混合势模型,利用巨正则系综蒙特卡罗方法分别研究了氮气、甲烷及乙烷在MCM-41中的吸附等温线。该混合势模型采用我们最近提出的完全解析的势模型描述孔壁中氧原子对MCM-41中流体分子的作用,采用Tjaljopoulos 等提出的势模型近似表征MCM-41表面硅醇基团和一些未知因素对流体分子的作用。计算结果表明,混合势模型吸收了被混合的两个势模型的优点,较单独使用一个模型计算精度具有较大改进,能更好地表征中孔分子筛MCM-41。The hybrid poteintial model was proposed and the adsorption isotherms of nitrogen,methane and ethane in MCM-41 werestudied using Grand Canonical Monte Carlo simulation method.The potential model is composed of the interactions between the oxygenatoms inside the wall and the fluid molecules represented by the completely analytical potential model proposed by our group recentlyand the interactions between the silanol coverage and/or other unkown factors on the surface of the pore of MCM-41 and the fluid mole-cules,represented by the cylindrical surface potential function of Tjatjopoulos etc.The calculated results show that the hybrid potentialmodel can incorporate the advantages of the two constituent models and gives better results than both of them,leading to a better meth-od for characterization of MCM-41.

关 键 词：势模型 MCM-41 吸附 巨正则系综蒙特卡罗方法 

分 类 号：TQ021.4[化学工程]