Issue 4, 2017

Computational design of 2D functional covalent–organic framework membranes for water desalination

Abstract

A series of 2D functional covalent–organic framework (COF) membranes are computationally designed from an experimentally synthesized COF (TpPa-1) for water desalination. The COFs consist of 1,3,5-triformylphloroglucinol (Tp) and p-phenylenediamine (Pa) (TpPa-X) with various functional groups, namely TpPa-AM2, -AMC2NH2, -OC3OH, -OC4H9, -AMCOOH, -OBn and -AM3. From molecular dynamics simulations, water flux through the TpPa-X membranes is found to increase with increasing aperture size; however, it is also significantly affected by membrane functionality. In the presence of hydrophilic functional groups, TpPa-AMC2NH2, -OC3OH and -AMCOOH exhibit higher water flux than their hydrophobic counterparts of similar aperture size. This is attributed to the preferential interaction between water and hydrophilic groups, thus resulting in a larger water density at the aperture of the hydrophilic membranes. The TpPa-X membranes show exceptionally high water permeance ranging from 1216 to 3375 kg m−2 h−1 bar−1, approximately three orders of magnitude higher than commercial reverse osmosis membranes. Except TpPa-AMCOOH, the membranes have salt rejection over 98%. This computational study provides quantitative understanding of the key factors governing water permeance and suggests that TpPa-X membranes might be interesting for water desalination.

Graphical abstract: Computational design of 2D functional covalent–organic framework membranes for water desalination

Supplementary files

Article information

Article type
Paper
Submitted
06 Mar 2017
Accepted
12 May 2017
First published
25 May 2017

Environ. Sci.: Water Res. Technol., 2017,3, 735-743

Computational design of 2D functional covalent–organic framework membranes for water desalination

K. Zhang, Z. He, K. M. Gupta and J. Jiang, Environ. Sci.: Water Res. Technol., 2017, 3, 735 DOI: 10.1039/C7EW00074J

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