Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session D04: Transport Phenomena in Membranes for Separations II
3:00 PM–6:00 PM,
Monday, March 6, 2023
Room: Room 127
Sponsoring
Unit:
DPOLY
Chair: Vera Bocharova, Oak Ridge National Lab
Abstract: D04.00007 : Modeling of polyphenol filtration by polyethersulfone ultrafiltration membrane : A classical molecular dynamics study
4:12 PM–4:24 PM
Presenter:
Marie Certiat
(LPCNO - INSA Toulouse)
Authors:
Marie Certiat
(LPCNO - INSA Toulouse)
Johanne Teychene
(INSA Toulouse)
Christelle Guigui
(INSA Toulouse)
Stéphanie Laborie
(INSA Toulouse)
Franck Jolibois
(INSA Toulouse)
We studied the interactions between tannic acids (TA) and a polyethersulfone (PES) ultrafiltration membrane, using classical molecular dynamics (MD) simulations. Initially equilibrium MD simulations were performed to determine the interactions responsible for TA self-aggregation or TA adsorption on the PES.
In addition, we developed a methodology aimed at creating a water flow through non-equilibrium MD simulations, intending to study the interactions as close as possible to the experimental conditions. The process was modeled by applying forces onto the water molecules. We highlight that simply defining a force perpendicular to the membrane leads to artifacts. Thus, the characterization of the applied forces was improved by adding randomly defined components.
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