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

doi:10.1016/j.cjche.2018.02.028

摘要/Abstract

摘要： 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.

关键词: Graphynes, Membrane separation, Ethanol/water, Molecular simulation

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.

Key words: Graphynes, Membrane separation, Ethanol/water, Molecular simulation

Wei Zhang, Zhijun Xu, Xiaoning Yang. Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes[J]. Chinese Journal of Chemical Engineering, 2019, 27(2): 286-292.

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.

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