Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (07): 696-700.doi: 10.3866/PKU.WHXB20040706

• ARTICLE • Previous Articles     Next Articles

Molecular Simulation of Dichlorobenzene Sorption in AlPO4-5Molecular Sieves

Liu Jie-Xiang;Dong Mei;Qin Zhang-Feng;Wang Jian-Guo   

  1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001
  • Received:2003-12-31 Revised:2004-02-17 Published:2004-07-15
  • Contact: Wang Jian-Guo

Abstract: The sorption of dichlorobenzene isomers in AlPO4-5 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.

Key words: Molecular sieves, AlPO4-5, Dichlorobenzene, Sorption, Molecular simulation