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Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization

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Title: Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization
Authors: Muscatello, J
Muller, EA
Mostofi, AA
Sutton, A
Item Type: Journal Article
Abstract: Large scale molecular simu lations to model the formation of polyamide membranes have been carried out using a procedure that mimics experimental interfacial polymerization of trimesoyl chloride (TMC) and metaphenylene diamine (MPD) monomers. A coarse - grained representation of the m onomers has been developed to facilitate these simulations, which captures essential features of the stereochemistry of the monomers and of amide bonding between them. Atomic models of the membranes are recreated from the final coarse - grained representatio ns. Consistent with earlier treatments, membranes are formed through the growth and aggregation of oligomer clusters. The membranes are inhomogeneous, displaying opposing gradients of trapped carboxyl and amine side groups, local density variations, and r egions where the density of amide bonding is reduced as a result of the aggregation process. We observe the interfacial polymerization reaction is self - limiting and the simulated membranes display a thickness of 5 – 10 nm. They also display a surface roughn ess of 1 – 4 nm. Comparisons are made with recently published experimental results on the structure and chemistry of these membranes and some interesting similarities and differences are found.
Issue Date: 24-Nov-2016
Date of Acceptance: 13-Nov-2016
URI: http://hdl.handle.net/10044/1/42612
DOI: https://dx.doi.org/10.1016/j.memsci.2016.11.024
ISSN: 0376-7388
Publisher: Elsevier
Start Page: 180
End Page: 190
Journal / Book Title: Journal of Membrane Science
Volume: 527
Copyright Statement: © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/BY/4.0/).
Sponsor/Funder: BP International Limited
Funder's Grant Number: Order No. 75195/ICAM10 (IC)
Keywords: Chemical Engineering
03 Chemical Sciences
09 Engineering
Publication Status: Published
Open Access location: http://dx.doi.org/10.1016/j.memsci.2016.11.024
Appears in Collections:Faculty of Engineering
Condensed Matter Theory
Materials
Physics
Chemical Engineering
Faculty of Natural Sciences