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Title: Atomistic simulation study of GO/HKUST-1 MOF membranes for seawater desalination via pervaporation
Authors: Dahanayaka, Madhavi
Babicheva, Rita
Chen, Zhong
Law, Adrian Wing-Keung
Wu, Mao See
Zhou, Kun
Keywords: Engineering::Environmental engineering
Issue Date: 2020
Source: Dahanayaka, M., Babicheva, R., Chen, Z., Law, A. W., Wu, M. S. & Zhou, K. (2020). Atomistic simulation study of GO/HKUST-1 MOF membranes for seawater desalination via pervaporation. Applied Surface Science, 503, 144198-.
Journal: Applied Surface Science
Abstract: HKUST-1 is one of the most widely used metal-organic frameworks (MOFs) in gas separation. However, its application in liquid separation is limited due to its relatively low stability in water caused by the interaction of coordinatively unsaturated Cu sites with the water molecules. In this study, molecular dynamics simulations of the pervaporation process are conducted to investigate the desalination performance of composite membranes composed of an HKUST-1 sheet and graphene oxide (GO) layers introduced to enhance its stability in water. The membrane configurations of single or double-layered GO on both sides of the HKUST-1 thin sheet are considered. It is revealed that the composite membranes demonstrate excellent water flux higher than that of ZIF-8 and GO membranes reported earlier. All the considered membranes show complete salt rejection. The water affinity of Cu atoms decreases with the addition of GO layers that improve the stability of HKUST-1 in water. However, this increase diminishes the permeate flux due to the presence of additional barriers in the molecular paths. The simulation results suggest that the HKUST-1 sheet with single-layered GO is a suitable material for pervaporation membrane fabrication.
ISSN: 0169-4332
DOI: 10.1016/j.apsusc.2019.144198
Schools: Interdisciplinary Graduate School (IGS) 
School of Materials Science and Engineering 
School of Civil and Environmental Engineering 
School of Mechanical and Aerospace Engineering 
Research Centres: Nanyang Environment and Water Research Institute 
Environmental Process Modelling Centre 
Rights: © 2019 Elsevier B.V. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:CEE Journal Articles
IGS Journal Articles
MAE Journal Articles
MSE Journal Articles
NEWRI Journal Articles

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