Please wait a minute...
Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (06): 905-910    DOI: 10.3866/PKU.WHXB20070621
Article     
Adsorption and Diffusion of Alkanes in Mordenite
CHEN Yu-Ping; LU Ling-Hong; SHAO Qing; HUANG Liang-Liang; LU Xiao-Hua

College of Chemistry and Chemical Engineering, Nanjing University of Chemical Technology, Nanjing 210009, P. R. China

Download:   PDF(306KB) Export: BibTeX | EndNote (RIS)      

Abstract  

Grand Canonical Monte Carlo(GCMC) and molecular dynamics (MD) techniques were employed to simulate the adsorption and diffusion properties in mordenite (MOR) zeolites. By the GCMC, the adsorption of methane, ethane, propane, and butane in MOR zeolites at 300 K、330 K was studied. The results indicated that the adsorbed amounts decreased with increasing temperature and the order of saturated adsorption amounts was methane>ethane>propane>butane. Adsorption diagrams of binary alkanes mixtures were simulated by MD and calculated by ideal adsorption solution theory (IAST). The calculated results were in agreement with the simulated results. Finally, the diffusion properties of ethane and propane in MOR zeolites were studied by molecular dynamics. The results showed that the diffusion coefficients were different in different directions and the biggest diffusion coefficients in z direction.



Key wordsAlkanes      Zeolite      Adsorption      Diffusion      Molecular simulation     
Received: 31 October 2006      Published: 18 April 2007
MSC2000:  O641  
  O647  
Corresponding Authors: LU Xiao-Hua     E-mail: xhlu@njut.edu.cn
Cite this article:

CHEN Yu-Ping; LU Ling-Hong; SHAO Qing; HUANG Liang-Liang; LU Xiao-Hua. Adsorption and Diffusion of Alkanes in Mordenite. Acta Physico-Chimica Sinica, 2007, 23(06): 905-910.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20070621     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I06/905

[1] WU Xuanjun, LI Lei, PENG Liang, WANG Yetong, CAI Weiquan. Effect of Coordinatively Unsaturated Metal Sites in Porous Aromatic Frameworks on Hydrogen Storage Capacity[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 286-295.
[2] LIU Changjiang, MA Hongwen, ZHANG Pan. Thermodynamics of the Hydrothermal Decomposition Reaction of Potassic Syenite with Zeolite Formation[J]. Acta Physico-Chimica Sinica, 2018, 34(2): 168-176.
[3] ZHANG Chen-Hui, ZHAO Xin, LEI Jin-Mei, MA Yue, DU Feng-Pei. Wettability of Triton X-100 on Wheat (Triticum aestivum) Leaf Surfaces with Respect to Developmental Changes[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1846-1854.
[4] YAO Chan, LI Guo-Yan, XU Yan-Hong. Carboxyl-Enriched Conjugated Microporous Polymers: Impact of Building Blocks on Porosity and Gas Adsorption[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1898-1904.
[5] MO Zhou-Sheng, QIN Yu-Cai, ZHANG Xiao-Tong, DUAN Lin-Hai, SONG Li-Juan. Influencing Mechanism of Cyclohexene on Thiophene Adsorption over CuY Zeolites[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1236-1241.
[6] DAI Wei-Guo, HE Dan-Nong. Selective Photoelectrochemical Oxidation of Chiral Ibuprofen Enantiomers[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 960-967.
[7] LI Ai-Jing, XIE Wei, WANG Ming, XU Si-Chuan. Molecular Dynamics of Dopamine to Transmit through Molecular Channels within D3R[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 927-940.
[8] HE Lei, ZHANG Xiang-Qian, LU An-Hui. Two-Dimensional Carbon-Based Porous Materials: Synthesis and Applications[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 709-728.
[9] YAO Qian, PENG Li-Juan, LI Ze-Rong, LI Xiang-Yuan. Accurate Calculation of the Energy Barriers and Rate Constants of Hydrogen Abstraction from Alkanes by Hydroperoxyl Radical[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 763-768.
[10] YANG Shao-Bin, LI Si-Nan, SHEN Ding, TANG Shu-Wei, SUN Wen, CHEN Yue-Hui. First-Principles Study of Na Storage in Bilayer Graphene with Double Vacancy Defects[J]. Acta Physico-Chimica Sinica, 2017, 33(3): 520-529.
[11] CHENG Fang, WANG Han-Qi, XU Kuang, HE Wei. Preparation and Characterization of Dithiocarbamate Based Carbohydrate Chips[J]. Acta Physico-Chimica Sinica, 2017, 33(2): 426-434.
[12] CHEN Mingshu. Toward Understanding the Nature of the Active Sites and Structure-Activity Relationships of Heterogeneous Catalysts by Model Catalysis Studies[J]. Acta Physico-Chimica Sinica, 2017, 33(12): 2424-2437.
[13] WANG Yi, JIA Nan-Fang, QI Sheng-Li, TIAN Guo-Feng, WU De-Zhen. Synthesis, Characterization and Memory Performance of Naphthalimides Containing Various Electron-Withdrawing Moieties[J]. Acta Physico-Chimica Sinica, 2017, 33(11): 2227-2236.
[14] ZHANG Tao-Na, XU Xue-Wen, DONG Liang, TAN Zhao-Yi, LIU Chun-Li. Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures[J]. Acta Physico-Chimica Sinica, 2017, 33(10): 2013-2021.
[15] CHEN Jun-Jun, SHI Cheng-Wu, ZHANG Zheng-Guo, XIAO Guan-Nan, SHAO Zhang-Peng, LI Nan-Nan. 4.81%-Efficiency Solid-State Quantum-Dot Sensitized Solar Cells Based on Compact PbS Quantum-Dot Thin Films and TiO2 Nanorod Arrays[J]. Acta Physico-Chimica Sinica, 2017, 33(10): 2029-2034.