Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization
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Published version
Author(s)
Muscatello, J
Muller, EA
Mostofi, AA
Sutton, A
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.
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.
Date Issued
2016-11-24
Date Acceptance
2016-11-13
Citation
Journal of Membrane Science, 2016, 527, pp.180-190
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
BP International Limited
Grant Number
Order No. 75195/ICAM10 (IC)
Subjects
Chemical Engineering
03 Chemical Sciences
09 Engineering
Publication Status
Published