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Title: Molecular dynamics study of a polymeric reverse osmosis membrane.

Abstract

Molecular dynamics (MD) simulations are used to investigate the properties of an atomic model of an aromatic polyamide reverse osmosis membrane. The monomers forming the polymeric membrane are cross-linked progressively on the basis of a heuristic distance criterion during MD simulations until the system interconnectivity reaches completion. Equilibrium MD simulations of the hydrated membrane are then used to determine the density and diffusivity of water within the membrane. Given a 3 MPa pressure differential and a 0.125 {micro}m width membrane, the simulated water flux is calculated to be 1.4 x 10{sup -6} m/s, which is in fair agreement with an experimental flux measurement of 7.7 x 10{sup -6} m/s.

Authors:
; ; ; ;  [1];  [2];  [2]
  1. (Nuclear Engineering Division)
  2. (
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1015543
Report Number(s):
ANL/NE/JA-63909
Journal ID: 1089-5647; TRN: US1102856
DOE Contract Number:
DE-AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Phys. Chem. B; Journal Volume: 113; Journal Issue: 30 ; Jul. 30, 2009
Country of Publication:
United States
Language:
ENGLISH
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; AROMATICS; ATOMIC MODELS; MEMBRANES; MONOMERS; OSMOSIS; POLYAMIDES; WATER

Citation Formats

Harder, E., Walters, D. E., Bodnar, Y. D., Faibish, R. S., Roux, B., Univ. of Chicago), and Rosalind Franklin Univ. of Medicine and Science). Molecular dynamics study of a polymeric reverse osmosis membrane.. United States: N. p., 2009. Web. doi:10.1021/jp902715f.
Harder, E., Walters, D. E., Bodnar, Y. D., Faibish, R. S., Roux, B., Univ. of Chicago), & Rosalind Franklin Univ. of Medicine and Science). Molecular dynamics study of a polymeric reverse osmosis membrane.. United States. doi:10.1021/jp902715f.
Harder, E., Walters, D. E., Bodnar, Y. D., Faibish, R. S., Roux, B., Univ. of Chicago), and Rosalind Franklin Univ. of Medicine and Science). Thu . "Molecular dynamics study of a polymeric reverse osmosis membrane.". United States. doi:10.1021/jp902715f.
@article{osti_1015543,
title = {Molecular dynamics study of a polymeric reverse osmosis membrane.},
author = {Harder, E. and Walters, D. E. and Bodnar, Y. D. and Faibish, R. S. and Roux, B. and Univ. of Chicago) and Rosalind Franklin Univ. of Medicine and Science)},
abstractNote = {Molecular dynamics (MD) simulations are used to investigate the properties of an atomic model of an aromatic polyamide reverse osmosis membrane. The monomers forming the polymeric membrane are cross-linked progressively on the basis of a heuristic distance criterion during MD simulations until the system interconnectivity reaches completion. Equilibrium MD simulations of the hydrated membrane are then used to determine the density and diffusivity of water within the membrane. Given a 3 MPa pressure differential and a 0.125 {micro}m width membrane, the simulated water flux is calculated to be 1.4 x 10{sup -6} m/s, which is in fair agreement with an experimental flux measurement of 7.7 x 10{sup -6} m/s.},
doi = {10.1021/jp902715f},
journal = {J. Phys. Chem. B},
number = 30 ; Jul. 30, 2009,
volume = 113,
place = {United States},
year = {Thu Jul 30 00:00:00 EDT 2009},
month = {Thu Jul 30 00:00:00 EDT 2009}
}
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