物理化学学报 >> 2011, Vol. 27 >> Issue (06): 1400-1406.doi: 10.3866/PKU.WHXB20110614

理论与计算化学 上一篇    下一篇

C4烃在FAU、BEA、LTL型分子筛中吸附的蒙特卡罗研究

翟冬, 赵亮, 潘惠芳, 赵震, 段爱军, 高金森, 陈玉   

  1. 中国石油大学(北京)重质油国家重点实验室, 北京 102249
  • 收稿日期:2011-01-03 修回日期:2011-03-18 发布日期:2011-05-31
  • 通讯作者: 赵亮 E-mail:liangzhao@cup.edu.cn
  • 基金资助:

    国家自然科学基金(20906102, 20725620)及中国石油大学(北京)引进人才科研启动基金(BJBJRC-2010-2)资助项目

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).

摘要:

应用蒙特卡罗(MC)模拟方法研究了1,3-丁二烯、1-丁烯、正丁烷三种C4烃在FAU、BEA、LTL三种分子筛中的吸附行为. 模拟分别得到了298 K时这些C4烃的纯组分在分子筛中的吸附等温线、吸附质分布和吸附热. 结果表明, 在饱和吸附状态下这些C4烃在FAU分子筛中的吸附量最大, 在BEA分子筛中的吸附量居中, 在LTL分子筛中的吸附量最少. 对于同一种分子筛来说, 正丁烷在其中的等量吸附热最大, 1-丁烯居中, 1,3-丁二烯最小. 对于同一种C4烃来说, 它在LTL分子筛中的吸附热与在BEA分子筛中的吸附热相近, 并且高于在FAU分子筛中的吸附热. 还模拟了543 K、2.0 MPa时这些C4烃的三元混合组分在分子筛中的吸附, 发现正丁烷的吸附量占的比例最大, 1-丁烯居中, 1,3-丁二烯最少.

关键词: 吸附, C4烃, 分子筛, 蒙特卡罗, 模拟

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