1. Atomistic-Scale Energetic Heterogeneity on a Membrane Surface
- Author
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Shiliang (Johnathan) Tan, Chisiang Ong, Jiawei Chew, School of Chemical and Biomedical Engineering, Nanyang Environment and Water Research Institute, and Singapore Membrane Technology Centre
- Subjects
History ,Polymers and Plastics ,Process Chemistry and Technology ,Chemical engineering [Engineering] ,Interaction Energy ,Chemical Engineering (miscellaneous) ,Filtration and Separation ,Business and International Management ,membrane filtration ,interaction energy ,energetic topology ,molecular computation ,nano-scale heterogeneity ,Industrial and Manufacturing Engineering ,Environmental engineering [Engineering] ,Membrane Filtration - 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. Agency for Science, Technology and Research (A*STAR) Ministry of Education (MOE) Published version We acknowledge funding from the A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Pharma Innovation Programme Singapore (PIPS) program (A20B3a0070), A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Individual Research Grant (IRG) program (A2083c0049), the Singapore Ministry of Education Academic Research Tier 2 Grant (MOE-MOET2EP10120-0001) and the Singapore Ministry of Education Academic Research Tier 1 Grant (2019-T1-002-065).
- Published
- 2022