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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 m~2·s~(-1)、3.14-13.30 m~2·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。
Using a combination of the giant canonical monte carlo (GCMC) and the configurational-bias monte carlo (CB-MC), the effects of alkane (methane, B Alkane, propane and butane) on ISV and MEL zeolites. The order of adsorption and saturation adsorption is methane> ethane> propane> butane. The adsorption and separation of methane-ethane and ethane-propane mixture in molecular sieve (ISV, MOR, MEL type) were simulated. As a result, methane-propane was more easily separated than ethane-propane mixture. The diffusion coefficients of methane on MEL and MOR zeolites were investigated by molecular dynamics (MD) simulation. The diffusion coefficients of methane were 2.76-3.86 m 2 · s -1, 3.14-13.30 m 2 · s -1, (-1). The diffusion of alkanes in the molecular sieve is related to the adsorption, and the size of the diffusion coefficient is related to the structure of the molecular sieve. The simulated data on the adsorption-diffusion properties are instructive for chemical production, development and design.