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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 an adsorbent and catalyst carrier with high specific surface area and high capacity. In this study, the structure of the MCM-41 model was optimized by using the MD method. The pore size distribution, X-ray diffraction, atomic relative concentration and surface roughness of the pores were also analyzed. The GCMC method was used to simulate the adsorption behavior of three cycloalkanes (cyclopentane, cyclohexane and methylcyclopentane) in MCM-41 at 300 K. The simulation results show that there is competitive adsorption when the three components are mixed and adsorbed, and the order of single-component saturated adsorption descending order is: cyclopentane> methylcyclopentane> cyclohexane.