Transport of a liquid water and methanol mixture through carbon nanotubes under a chemical potential gradient

Jie Zheng, Erin M. Lennon, Heng Kwong Tsao, Yu Jane Sheng, Shaoyi Jiang

研究成果: 雜誌貢獻期刊論文同行評審

136 引文 斯高帕斯(Scopus)

摘要

In this work, we report a dual-control-volume grand canonical molecular dynamics simulation study of the transport of a water and methanol mixture under a fixed concentration gradient through nanotubes of various diameters and surface chemistries. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is intermediate between nonpolar and strongly polar molecules. Carboxyl acid (-COOH) groups are anchored onto the inner wall of a carbon nanotube to alter the hydrophobic surface into a hydrophilic one. Results show that the transport of the mixture through hydrophilic tubes is faster than through hydrophobic nanotubes although the diffusion of the mixture is slower inside hydrophilic than hydrophobic pores due to a hydrogen network. Thus, the transport of the liquid mixture through the nanotubes is controlled by the pore entrance effect for which hydrogen bonding plays an important role.

原文???core.languages.en_GB???
文章編號214702
期刊Journal of Chemical Physics
122
發行號21
DOIs
出版狀態已出版 - 1 6月 2005

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