Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (06): 1400-1406.doi: 10.3866/PKU.WHXB20110614

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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   

  1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), Beijing 102249, P. R. China
  • Received:2011-01-03 Revised:2011-03-18 Published:2011-05-31
  • Contact: ZHAO Liang E-mail:liangzhao@cup.edu.cn
  • Supported by:

    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).

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 words: Adsorption, C4 hydrocarbon, Zeolite, Monte Carlo, Simulation

MSC2000: 

  • O647