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

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:
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
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
SC
Country of Publication:
United States
Language:
ENGLISH
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; AROMATICS; ATOMIC MODELS; MEMBRANES; MONOMERS; OSMOSIS; POLYAMIDES; WATER