Please wait a minute...
Acta Phys. -Chim. Sin.  2004, Vol. 20 Issue (07): 696-700    DOI: 10.3866/PKU.WHXB20040706
Molecular Simulation of Dichlorobenzene Sorption in AlPO4-5Molecular Sieves
Liu Jie-Xiang;Dong Mei;Qin Zhang-Feng;Wang Jian-Guo
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001
Download:   PDF(1555KB) Export: BibTeX | EndNote (RIS)      

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 wordsMolecular sieves      AlPO4-5      Dichlorobenzene      Sorption      Molecular simulation     
Received: 31 December 2003      Published: 15 July 2004
Corresponding Authors: Wang Jian-Guo     E-mail:
Cite this article:

Liu Jie-Xiang;Dong Mei;Qin Zhang-Feng;Wang Jian-Guo. Molecular Simulation of Dichlorobenzene Sorption in AlPO4-5Molecular Sieves. Acta Phys. -Chim. Sin., 2004, 20(07): 696-700.

URL:     OR

[1] Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR. Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study[J]. Acta Phys. -Chim. Sin., 2018, 34(5): 537-542.
[2] Xuanjun WU,Lei LI,Liang PENG,Yetong WANG,Weiquan CAI. Effect of Coordinatively Unsaturated Metal Sites in Porous Aromatic Frameworks on Hydrogen Storage Capacity[J]. Acta Phys. -Chim. Sin., 2018, 34(3): 286-295.
[3] Yuan DUAN,Mingshu CHEN,Huilin WAN. Adsorption and Activation of O2 and CO on the Ni(111) Surface[J]. Acta Phys. -Chim. Sin., 2018, 34(12): 1358-1365.
[4] Qiang LIU,Yong HAN,Yunjun CAO,Xiaobao LI,Wugen HUANG,Yi YU,Fan YANG,Xinhe BAO,Yimin LI,Zhi LIU. In-situ APXPS and STM Study of the Activation of H2 on ZnO(10${\rm{\bar 1}}$0) Surface[J]. Acta Phys. -Chim. Sin., 2018, 34(12): 1366-1372.
[5] Di YIN,Zongyang QIU,Pai LI,Zhenyu LI. A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters[J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1116-1123.
[6] Chen-Hui ZHANG,Xin ZHAO,Jin-Mei LEI,Yue MA,Feng-Pei DU. Wettability of Triton X-100 on Wheat (Triticum aestivum) Leaf Surfaces with Respect to Developmental Changes[J]. Acta Phys. -Chim. Sin., 2017, 33(9): 1846-1854.
[7] Zhong-Gao LI,Tian LU,Heng GAO,Qing ZHANG,Min-Jie LI,Wei REN,Wen-Cong LU. Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2017, 33(9): 1789-1795.
[8] Chan YAO,Guo-Yan LI,Yan-Hong XU. Carboxyl-Enriched Conjugated Microporous Polymers: Impact of Building Blocks on Porosity and Gas Adsorption[J]. Acta Phys. -Chim. Sin., 2017, 33(9): 1898-1904.
[9] Guo-Min LI,Bao-Shun ZHU,Li-Ping LIANG,Yu-Ming TIAN,Bao-Liang LÜ,Lian-Cheng WANG. Core-Shell Co3Fe7@C Composite as Efficient Microwave Absorbent[J]. Acta Phys. -Chim. Sin., 2017, 33(8): 1715-1720.
[10] Chun-Lei WEI,Jie GAO,Kai WANG,Mei DONG,Wei-Bin FAN,Zhang-Feng QIN,Jian-Guo WANG. Effect of Hydrogen pre-treatment on the catalytic properties of Zn/HZSM-5 zeolite for ethylene aromatization reaction[J]. Acta Phys. -Chim. Sin., 2017, 33(7): 1483-1491.
[11] . Influencing Mechanism of Cyclohexene on Thiophene Adsorption over CuY Zeolites[J]. Acta Phys. -Chim. Sin., 2017, 33(6): 1236-1241.
[12] Wei-Guo DAI,Dan-Nong HE. Selective Photoelectrochemical Oxidation of Chiral Ibuprofen Enantiomers[J]. Acta Phys. -Chim. Sin., 2017, 33(5): 960-967.
[13] Ai-Jing LI,Wei XIE,Ming WANG,Si-Chuan XU. Molecular Dynamics of Dopamine to Transmit through Molecular Channels within D3R[J]. Acta Phys. -Chim. Sin., 2017, 33(5): 927-940.
[14] Lei HE,Xiang-Qian ZHANG,An-Hui LU. Two-Dimensional Carbon-Based Porous Materials: Synthesis and Applications[J]. Acta Phys. -Chim. Sin., 2017, 33(4): 709-728.
[15] Qian ZHU,Chao-Tun CAO,Chen-Zhong CAO. Extension and Application of Excited-State Constants of meta-Substituents[J]. Acta Phys. -Chim. Sin., 2017, 33(4): 729-735.