These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Coupled Monte Carlo and Molecular Dynamics Simulations on Interfacial Properties of Antifouling Polymer Membranes.
    Author: Chen Y, Schultz AJ, Errington JR.
    Journal: J Phys Chem B; 2021 Jul 29; 125(29):8193-8204. PubMed ID: 34259529.
    Abstract:
    We use molecular simulation to study the wetting behavior of antifouling polymer-tethered membranes. We obtain the interfacial properties (e.g., contact angle) of water at various temperatures for five polymer membranes, including a base polysulfone (PSF) membrane and four other PSF membranes grafted with antifouling polymers (two poly(ethylene glycol) (PEG) tethers and two zwitterionic tethers). We implement a coupled Monte Carlo (MC)/molecular dynamics (MD) approach to determine the interface potentials of water on the membrane surfaces in an efficient manner. Within this method, short MC and MD simulations are performed in cycles to collect the surface excess free energy of a thin water film on polymer membrane surfaces. Simulation results show that the grafting of zwitterionic tethers provides a more significant enhancement in the hydrophilicity of the PSF membrane than that of the PEG tethers. Water completely wets the surface of zwitterionic polymer membranes.
    [Abstract] [Full Text] [Related] [New Search]