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Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (06): 1400-1406    DOI: 10.3866/PKU.WHXB20110614
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
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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Abstract  

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  
  O641  
Fund:  

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: liangzhao@cup.edu.cn
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.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20110614     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I06/1400

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