【摘要】 用巨正则系综蒙特卡罗（grand canonical monte carlo,GCMC）和构型偏倚蒙特卡罗（configurational-bias monte carlo,CB- MC）相结合的模拟方法,研究300 K下,烷烃（甲烷、乙烷、丙烷、丁烷）在ISV、MEL型分子筛上的吸附,饱和吸附量的大小顺序为:甲烷>乙烷>丙烷>丁烷。模拟甲烷-乙烷、乙烷-丙烷混合物在分子筛（ISV、MOR、MEL型）中的吸附分离,结果甲烷-丙烷比乙烷-丙烷混合物更易分离。采用分子动力学（molecular dynamics,MD）模拟方法,研究甲烷在MEL、MOR分子筛上的扩散系数,分别为2.76-3.86 m²·s^-1、3.14-13.30 m²·s^-1,烷烃在分子筛中的扩散与吸附相关,且扩散系数的大小与分子筛的结构有关。模拟所得的有关吸附扩散性质的数据对于化工生产、研发和设计具有指导意义。更多还原

【Abstract】 We employed Grand Canonical Monte Carlo（GCMC）combined with Configurational-Bias Monte Carlo（CBMC）technique to simulate the adsorption of alkanes in ISV,MEL at 300 K.The order of saturated adsorption quality is methane>ethane>propane>butane.The separation of methane-propane,ethane-propane were studied by simulation.The result shows the separation of methane- propane is easier than ethane-propane in ISV,MOR and MEL zeolites.The diffusion coefficient for methane in MEL and MOR zeolites are 3.86-2.76 m²·s^-1,13.30-3.14 m²·s^-1by molecular dynamics（MD）simulation,respectively.It was found that the ad- sorbed amount of alkanes has a pronounced effect on the diffusion property and the size coefficient of diffusion has related to the struc- ture of zeolites.The data of adsorption and diffusion is useful for production and studies and design.更多还原