Dissipative particle dynamics simulations in the grand canonical ensemble: applications to polymer brushes.
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.
Goujon
Florent
F
Laboratoire de Thermodynamique des Solutions et des Polymères UMR CNRS 6003, Université Blaise Pascal, 63177 Aubière, France.
Malfreyt
Patrice
P
Tildesley
Dominic J
DJ