Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes

Wei Zhang; Zhijun Xu; Xiaoning Yang

doi:10.1016/j.cjche.2018.02.028

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Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes

Fluid Dynamics and Transport Phenomena | Updated：2026-01-06

- Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes
- Chinese Journal of Chemical Engineering Vol. 27, Issue 2, Pages: 286-292(2019)
- Affiliations：
  
  State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University,Nanjing,China,210009
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2018.02.028
  CLC：
- Published：2019
- Accepted：
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Wei Zhang, Zhijun Xu, Xiaoning Yang. Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes[J]. Chin.J.Chem.Eng., 2019, 27(2): 286-292.
DOI：

Wei Zhang, Zhijun Xu, Xiaoning Yang. Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes[J]. Chin.J.Chem.Eng., 2019, 27(2): 286-292. DOI： 10.1016/j.cjche.2018.02.028.

摘要

Abstract

Graphyne is expected to be a new-class of highly-efficient sieving membranes due to its controllable uniform pore structure and ultrathin single-atom thickness. Herein

we computationally investigate the permeation performance of liquid ethanol-water mixtures across polyporous two-dimensional γ-graphyne sheets. It was found that

in the mixture

ethanol with larger molecular diameter permeates faster through the graphyne pores than water. The simulations demonstrate that pristine graphynes could act as highly-efficient ethanol-permselective membranes for separation of ethanol-water mixtures

with ethanol permeability remarkably higher than conventional membranes. This separation mechanism is distinctly different from the molecular-size dependent sieving process. The stronger hydrophobic interfacial affinity between graphyne and ethanol makes ethanol molecules preferentially adsorb on graphyne surface and selectively penetrate through graphyne pores. This penetration mechanism provides new understanding of molecular transport through atomically thick two-dimensional nanoporous membranes and this work is expected to be valuable in the potential development of highly-efficient membranes for liquid-phase mixture separation.

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