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

被引：62
作者：
Goujon, F
Malfreyt, P [1 ]
Tildesley, DJ
机构：
[1] Univ Clermont Ferrand, UMR CNRS 6003, Lab Thermodynam Solut & Polymeres, F-63177 Aubiere, France
[2] Unilever Res Port, Wirral CH63 3JW, Merseyside, England
来源：
CHEMPHYSCHEM | 2004年 / 5卷 / 04期
关键词：
compression; computer chemistry; grand canonical ensemble; polymers;
D O I：
10.1002/cphc.200300901
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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收藏
页码：457 / 464
页数：8
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