Monte Carlo simulation of adsorption of binary and quaternary alkane isomers mixtures in zeolites: Effect of pore size and structure

Linghong Lu, Xiaohua Lu, Yuping Chen, Liangliang Huang, Qing Shao, Qi Wang

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


Grand canonical Monte Carlo and configurational bias Monte Carlo techniques were employed to simulate the adsorption of binary mixtures of butane isomers and quaternary mixtures in nine zeolites at 300 K. For binary mixtures the results show there is a critical pore size, which is 10-membered-ring about 5.6 Å. The channel sizes of BEA, ISV, MOR and CFI are larger than this critical pore size, they prefer i-butane than n-butane, whereas TON with smaller channel size than critical pore size prefers n-butane than i-butane, but its selectivity decreases with pressure increasing. MFI, MEL and TER prefer i-butane than n-butane at low pressure, but with pressure increasing, the selectivity is reversed. BOG prefers i-butane than n-butane but the selectivity decreased with pressure increasing. It demonstrates that the adsorption and selectivity are controlled by both pore size and pore structure. The n-butane-i-butane-n-pentane-2-methylbutane quaternary mixtures adsorbed in these nine zeolites were studied, and the results show alkane chain length dependence at low pressure, but the adsorption is controlled by pore size and structure with pressure increasing in all the zeolites except for TON and BOG.

Original languageEnglish
Pages (from-to)135-145
Number of pages11
JournalFluid Phase Equilibria
Issue number2
StatePublished - Oct 15 2007

Bibliographical note

Funding Information:
This work was financially supported by the National Natural Science Foundation of China (through Grant Nos. 20236010 and 20576112), the Joint Research Fund for Young Scholars in Hong Kong and Abroad (No. 20428606), and the Key Science Foundation of Jiangsu Province, China (BK 2004215). The authors thank the State Key Laboratory of Materials-oriented Chemical Engineering of Jiangsu Province, China.


  • Adsorption
  • Alkane
  • Pore size
  • Simulation
  • Zeolite

ASJC Scopus subject areas

  • General Chemical Engineering
  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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