Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muscatello:2016:10.1016/j.memsci.2016.11.024,
author = {Muscatello, J and Muller, EA and Mostofi, AA and Sutton, A},
doi = {10.1016/j.memsci.2016.11.024},
journal = {Journal of Membrane Science},
pages = {180--190},
title = {Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization},
url = {http://dx.doi.org/10.1016/j.memsci.2016.11.024},
volume = {527},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Large  scale  molecular  simulations  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  monomers  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 representations. 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 regions 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  roughness  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.
AU  - Muscatello,J
AU  - Muller,EA
AU  - Mostofi,AA
AU  - Sutton,A
DO  - 10.1016/j.memsci.2016.11.024
EP  - 190
PY  - 2016///
SN  - 0376-7388
SP  - 180
TI  - Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization
T2  - Journal of Membrane Science
UR  - http://dx.doi.org/10.1016/j.memsci.2016.11.024
UR  - http://hdl.handle.net/10044/1/42612
VL  - 527
ER  -
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