Dissipative particle dynamics simulations in the grand canonical ensemble: applications to polymer brushes.

作者信息

Goujon Florent, Malfreyt Patrice, Tildesley Dominic J

机构信息

Laboratoire de Thermodynamique des Solutions et des Polymères UMR CNRS 6003, Université Blaise Pascal, 63177 Aubière, France.

出版信息

Chemphyschem. 2004 Apr 19;5(4):457-64. doi: 10.1002/cphc.200300901.

DOI:10.1002/cphc.200300901

PMID:15139218

Abstract

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.

摘要