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Title: Atomistic-scale energetic heterogeneity on a membrane surface
Authors: Tan, Johnathan Shiliang
Ong, Chisiang
Chew, Jiawei
Keywords: Engineering::Environmental engineering
Engineering::Chemical engineering
Issue Date: 2022
Source: Tan, J. S., Ong, C. & Chew, J. (2022). Atomistic-scale energetic heterogeneity on a membrane surface. Membranes, 12(10), 977-.
Project: A20B3a0070 
Journal: Membranes 
Abstract: Knowing the energetic topology of a surface is important, especially with regard to membrane fouling. In this study, molecular computations were carried out to determine the energetic topology of a polyvinylidene fluoride (PVDF) membrane with different surface wettability and three representative probe molecules (namely argon, carbon dioxide and water) of different sizes and natures. Among the probe molecules, water has the strongest interaction with the PVDF surface, followed by carbon dioxide and then argon. Argon, which only has van der Waals interactions with PVDF, is a good probing molecule to identify crevices and the molecular profile of a surface. Carbon dioxide, which is the largest probing molecule and does not have dipole moment, exhibits similar van der Waals and electrostatic interactions. As for water, the dominant attractive interactions are electrostatics with fluorine atoms of the intrinsically hydrophobic PVDF membrane, but the electrostatic interactions are much stronger for the hydroxyl and carboxyl groups on the hydrophilic PVDF due to strong dipole moment. PVDF only becomes hydrophilic when the interaction energy is approximately doubled when grafted with hydroxyl and carboxyl groups. The energetic heterogeneity and the effect of different probe molecules revealed here are expected to be valuable in guiding membrane modifications to mitigate fouling.
ISSN: 2077-0375
DOI: 10.3390/membranes12100977
Schools: School of Chemical and Biomedical Engineering 
Research Centres: Nanyang Environment and Water Research Institute 
Singapore Membrane Technology Centre 
Rights: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
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SCBE Journal Articles

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