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Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (06): 1400-1406    DOI: 10.3866/PKU.WHXB20110614
Monte Carlo Investigation into C4 Hydrocarbon Adsorption in FAU, BEA and LTL Zeolites
ZHAI Dong, ZHAO Liang, PAN Hui-Fang, ZHAO Zhen, DUAN Ai-Jun, GAO Jin-Sen, CHEN Yu
State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), Beijing 102249, P. R. China
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The adsorption of 1,3-butadiene, 1-butylene, and n-butane in FAU, BEA, and LTL zeolites was investigated by Monte Carlo (MC) simulations. The adsorption isotherms, distribution of adsorbates, and isosteric heat of the C4 hydrocarbons in the zeolites at 298 K were obtained by simulation. The results show that the amount of C4 hydrocarbon saturated adsorption in FAU was the highest, in BEA it was the second highest, and in LTL it was the lowest. For the same zeolite, the isosteric heat of n-butane was the largest, 1-butylene the second largest, and 1,3-butadiene was the lowest. For the same C4 hydrocarbon, the isosteric heat in LTL was almost the same as that in BEA. The isosteric heat in FAU was the lowest. The adsorption of C4 hydrocarbon mixtures onto the zeolites at 543 K, 2.0 MPa was also simulated. In these mixtures the amount of n-butane adsorption was the highest, 1-butylene the second highest, and 1,3-butadiene the lowest.

Key wordsAdsorption      C4 hydrocarbon      Zeolite      Monte Carlo      Simulation     
Received: 03 January 2011      Published: 27 April 2011
MSC2000:  O647  

The project was supported by the National Natural Science Foundation of China (20906102, 20725620) and Research Funds of China University of Petroleum-Beijing (BJBJRC-2010-2).

Corresponding Authors: ZHAO Liang     E-mail:
Cite this article:

ZHAI Dong, ZHAO Liang, PAN Hui-Fang, ZHAO Zhen, DUAN Ai-Jun, GAO Jin-Sen, CHEN Yu. Monte Carlo Investigation into C4 Hydrocarbon Adsorption in FAU, BEA and LTL Zeolites. Acta Physico-Chimica Sinica, 2011, 27(06): 1400-1406.

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(1) Corma, A. Chem. Rev. 1995, 95, 559.
(2) Corma, A. Chem. Rev. 1997, 97, 2373.
(3) Huo, Q.; Dou, T.; Gong, Y. J.; Zhao, Z.; Deng, F.; Yu, Z.W.; Pan, H. F. Acta Phys. -Chim. Sin. 2010, 26, 378.
[霍全, 窦涛, 巩雁军, 赵震, 邓风, 喻志武, 潘惠芳. 物理化学学报, 2010, 26, 378.]
(4) Huo, Q.; Gong, Y.; Dou, T.; Zhao, Z.; Pan, H.; Deng, F. Energy Fuels 2010, 24, 3764.
(5) Huo, Q.; Dou, T.; Zhao, Z.; Pan, H. J. Appl. Catal. A 2010, 381, 101.
(6) Duan, A.; Gao, Z.; Huo, Q.;Wang, C.; Zhang, D.; Jin, M.; Jiang, G.; Zhao, Z.; Pan, H.; Chung, K. Energy Fuels 2010, 24, 796.
(7) Zhang, P.; Guo, X.; Guo, H.;Wang, X. J. Mol. Catal. A-Chem. 2007, 261, 139.
(8) Fan, Y.; Bao, X.; Lei, D.; Shi, G.;Wei,W.; Xu, J. Fuel 2005, 84, 435.
(9) Fan, T.; Bao, X.; Shi, G.;Wei,W.; Xu, J. Appl. Catal. A 2004, 275, 61.
(10) Liu, C.; Gao, X.; Zhang, Z.; Zhang, H.; Sun, S.; Deng, Y. J. Appl. Catal. A 2004, 264, 225.
(11) Wang, H.; Huang, T.; Du, J.; Liu, Z. M. Chin. J. Catal. 2005, 26, 451.
[王华, 黄韬, 杜娟, 刘中民. 催化学报, 2005, 26, 451.]
(12) Zhang, P. Q.;Wang, X. S.; Guo, H. C. Chin. J. Catal. 2005, 26, 911.
[张培青, 王祥生, 郭洪臣. 催化学报, 2005, 26, 911.]
(13) Smit, B.; Maesen, T. L. M. Chem. Rev. 2008, 108, 4125.
(14) Fuchs, A. H.; Cheetham, A. K. J. Phys. Chem. B 2001, 105, 7375.
(15) Zhang, G.; Bai, F. Q.; Zhou, X.; Liu, T.; Pan, Q. J.; Fu, H. G.; Zhang, H. X. Acta Phys. -Chim. Sin. 2009, 25, 218.
[张国, 白福全, 周欣, 刘涛, 潘清江, 付宏刚, 张红星. 物理化学学报, 2009, 25, 218.]
(16) Chen, Y. P.; Lü, L. H.; Shao, Q.; Huang, L. L.; Lu, X. H. Acta Phys. -Chim. Sin. 2007, 23, 905.
[陈玉平, 吕玲红, 邵庆, 黄亮亮, 陆小华. 物理化学学报, 2007, 23, 905.]
(17) Zeng, Y. P.; Ju, S. G.; Xing,W. H.; Chen, C. L. Acta Phys. -Chim. Sin. 2007, 23, 343.
[曾勇平, 居沈贵, 邢卫红, 陈长林. 物理化学学报, 2007, 23, 343.]
(18) Zhang, X. R.;Wang,W. C. Acta Phys. -Chim. Sin. 2002, 18, 680.
[张现仁, 汪文川. 物理化学学报, 2002, 18, 680.]
(19) Granato, M. A.; Lamia, N.; Vlugt, T. J. H.; Rodrigues, A. E. Ind. Eng. Chem. Res. 2008, 47, 6166.
(20) Granato, M. A.; Vlugt, T. J. H.; Rodrigues, A. E. Ind. Eng. Chem. Res. 2007, 46, 321.
(21) Lu, L.;Wang, Q.; Liu, Y. J. Phys. Chem. B 2005, 109, 8845.
(22) Chempath, S.; Denayer, J. F. M.; Meyer, K. M. A. D.; Baron, G. V.; Snurr, R. Q. Langmuir 2004, 20, 150.
(23) Yazaydin, O.; Thompson, R.W. E. J. Phys. Chem. B 2006, 110, 144558.
(24) Ban, S.; Laak, A.; Jongh, P.; Eerden, J. P. J. M.; Vlugt, T. J. H. J. Phys. Chem. C 2007, 111, 17241.
(25) Wender, A.; Barreau, A.; Lefebvre, C.; Lella, A. D.; Boutin, A.; Ungerer, P.; Fuchs, A. H. Adsorption 2007, 13, 439.
(26) Gong, K.; Subramaniam, B.; Ramachandran, P. A.; Hutchenson, K.W. AIChE. J. 2010, 56, 1285.
(27) Wongthong, P.; Rungsirisakun, R.; Probst, M.; Limtrakul, J. Microporous Mesoporous Mat. 2007, 100, 160.
(28) Nayak, S. V.; Morali, M.; Ramachandran, P. A.; Dudukovic, M. P. J. Catal. 2009, 266, 169.
(29) Materials Studio, version 5.0; Accelrys Inc.: San Diego, CA, 2009.
(30) Maple, J. R.; Dinur, U.; Hagler, A. T. Proc. Natl. Acad. Sci. U. S. A. 1988, 85, 5350.
(31) Hill, J.; Sauer, J. J. Phys. Chem. 1994, 98, 1238.
(32) Karavias, F.; Myers, A. Langmuir 1991, 7, 3118.
(33) Ghorai, P. K. J. Phys. Chem. B 2010, 114, 6492.
(34) Stach, H.; Loshe, U.; Thamm, H.; Schirmer,W. Zeolites 1986, 74, 1209.
(35) Eder, F.; Lercher, J. A. J. Phys. Chem. B 1997, 101, 1273.

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