Simulation of adsorption and separation of ethanol-water mixture with zeolite and carbon nanotube

Linghong Lu, Qing Shao, Liangliang Huang, Xiaohua Lu

Research output: Contribution to journalArticlepeer-review

50 Scopus citations


The grand canonical Monte Carlo (GCMC) simulation study on the separation performance of zeolites (MFI, MOR, CFI and DON) and carbon nanotubes (CNTs) to ethanol-water mixtures is reported. The calculation is performed with different bulk percentage under the ambient temperature and pressure. The results show zeolites prefer water to ethanol and could be used for ethanol dehydration. Only water can enter CNT55, but for other CNTs, because the CNT is more hydrophobic than zeolite, the selectivity of CNTs to ethanol is larger than 1, and CNT77 is very fit to condense dilute ethanol solution. CNT77 show excellent performance for its special nanoscale. It prefers ethanol to water in all fraction range.

Original languageEnglish
Pages (from-to)191-198
Number of pages8
JournalFluid Phase Equilibria
Issue number1-2
StatePublished - Dec 1 2007

Bibliographical note

Funding Information:
The present work was supported by the Joint Research Fund for Young Scholars in Hong Kong and Abroad (no. 20428606), the National Natural Science Foundation of China (grant nos. 20246002 and 20236010), National High Technology Research and Development Program of China (no. 2003CB615700), the Key Science Foundation of Jiangsu Province, China (BK 2004215). The authors also acknowledge computer time provided by the College of Computer Engineering and Science, Shanghai University.


  • Carbon nanotube
  • Ethanol-water
  • Separation
  • Simulation

ASJC Scopus subject areas

  • Chemical Engineering (all)
  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry


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