Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution

Wen Hui Zhao, Bo Shang, Sheng Ping Du, Lan Feng Yuan, Jinlong Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

46 Scopus citations


The systems of open-ended carbon nanotubes (CNTs) immersed in methanol-water solution are studied by molecular dynamics simulations. For the (6,6) CNT, nearly pure methanol is found to preferentially occupy interior space of the CNT. Even when the mass fraction (MF) of methanol in bulk solution is as low as 1, the methanol MF within the CNT is still more than 90. For CNTs with larger diameters, the methanol concentrations within CNTs are also much higher than those outside CNTs. The methanol selectivity decreases with increasing CNT diameter, but not monotonically. From microscopic structural analyses, we find that the primary reason for the high selectivity of methanol by CNTs lies on high preference of methanol in the first solvation shell near the inner wall of CNT, which stems from a synergy effect of the van der Waals interaction between CNT and the methyl groups of methanol, together with the hydrogen bonding interaction among the liquid molecules. This synergy effect may be of general significance and extended to other systems, such as ethanol aqueous solution and methanolethanol mixture. The selective adsorption of methanol over water in CNTs may find applications in separation of water and methanol, detection of methanol, and preservation of methanol purity in fuel cells.

Original languageEnglish (US)
Article number034501
JournalJournal of Chemical Physics
Issue number3
StatePublished - Jul 21 2012

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution'. Together they form a unique fingerprint.

Cite this