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Dissipative Particle Dynamics Simulations in the Grand Canonical Ensemble: Applications to Polymer Brushes
Author(s) -
Goujon Florent,
Malfreyt Patrice,
Tildesley Dominic J.
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300901
Subject(s) - dissipative particle dynamics , grand canonical ensemble , molecular dynamics , polystyrene , polymer , canonical ensemble , dissipative system , materials science , brush , polymer brush , particle (ecology) , statistical physics , chemical physics , physics , thermodynamics , chemistry , computational chemistry , monte carlo method , composite material , mathematics , statistics , polymerization , oceanography , geology
We have used the dissipative particle dynamics (DPD) method in the grand canonical ensemble to study the compression of grafted polymer brushes in good solvent conditions. The force–distance profiles calculated from DPD simulations in the grand canonical ensemble are in very good agreement with the self‐consistent field (SCF) theoretical models and with experimental results for two polystyrene brush layers grafted onto mica surfaces in toluene.