3种环烷烃在MCM-41分子筛内吸附的分子模拟  

Molecular simulation of three cycloalkanes adsorption in MCM-41

作　　者：陆磊刚 卢美贞[1] 应惠娟[1] 张海燕[1] 胡心悦[1] 计建炳[1] 田小宁[2] 刘学军[1] 

机构地区：[1]浙江工业大学化学工程学院浙江省生物燃料利用技术研究重点实验室,浙江杭州310014 [2]宁波工程学院,浙江宁波315016

出　　处：《计算机与应用化学》2014年第8期921-924,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21306174;21306091);浙江省科技厅公益技术研究工业项目(2013C31060);125国家科技支撑计划项目(2012BAC25B04)

摘　　要：MCM-41是具有高比表面积和大容量的吸附剂和催化剂载体。本研究用MD方法对MCM-41模型进行结构最优化,并分析了孔径分布、X射线衍射、原子相对浓度和孔表面粗糙度性质。用GCMC方法模拟300 K时,3种环烷烃(环戊烷、环己烷和甲基环戊烷)在MCM-41中的吸附行为。模拟结果表明:三组分混合吸附时存在竞争吸附,单组分饱和吸附量从大到小依次为:环戊烷>甲基环戊烷>环己烷。MCM-41 is the adsorbent and catalyst support which has high specific surface area and adsorption capacity. MD method was applied to optimize the structure of the MCM-41 in this study, and analysis pore size distribution （PSD）, XRD, relative concentration and the smoothness of pore surface. 300 K, GCMC method was used to simulate the adsorption behavior of three cycloalkanes （cyclopentane, cyclohexane, methyl cyclopentane） in MCM-41. The result showed that the phenomenon of competitive adsorption occurred in the mixed adsorption of three cycloalkanes. The maximum adsorption amounts of the three pure cycloalkanes were in the order of cyclopentane〉 methyl cyclopentane〉 cyclohexane.

关 键 词：环烷烃 MCM41 MD GCMC 分子模拟 

分 类 号：TQ015.9[化学工程] TP39[自动化与计算机技术—计算机应用技术]