AlPO4-5分子筛中二氯苯吸附的分子模拟

采用巨正则蒙特卡罗法（GCMC）研究了二氯苯异构体在AlPO4-5中的吸附，得到了有关吸附热、吸附等温线及吸附位等信息.结果表明，在373 K时，邻二氯苯的吸附量高于对二氯苯；而在523和573 K时，对二氯苯的吸附量高于邻二氯苯.二氯苯的平均势能随着吸附量的增加而降低.讨论了二氯苯异构体在AlPO4-5中的吸附量与它们在分子筛中的排列方式的关系.

Molecular Simulation of Dichlorobenzene Sorption in AlPO4-5 Molecular Sieves

The sorption of dichlorobenzene isomers in A1PO4-5 over the temperature range of 303-675 K was simulated by Monte Carlo method with Cerius2 developed by MSI. The isotherms and the average potential energy of dichlorobenzene isomers in the framework were obtained. It was observed that the sorption capacity for o-dichlorobenzene was higher than that for p-dichlorobenzene at low temperature, which could be well interpreted on the basis of the packing fashion of sorbates in the channel of molecular sieves; by contrast, the adsorption capacity of p-dichlorobenzene was higher than that of o-dichlorobenzene at high temperature. Moreover, the average potential energy of dichlorobenzene decreased with the loading, and that of o-dichlorobenzene showed a sharp decrease at higher loadings.