Mesoscopic simulation of entanglements using dissipative particle dynamics: application to polymer brushes.
We use a simple spring-spring repulsion to model entanglements between polymers in dissipative particle dynamics (DPD) simulations. The model is applied to a polymer brushes system to study lubrication. We demonstrate that this method leads to mechanical equilibrium in polymer brushes using the normal DPD time step. The number of bond crossings is calculated to provide a quantitative description of the entanglement. We demonstrate that it is possible to avoid 99% of the bond crossings with the values of spring-spring repulsion that can be used without significantly decreasing the time step. A shear force is applied to the system to study the effect of the decrease in the bond crossings on the structure and rheological properties of the brushes. In particular, we show how the friction coefficient increases with the decrease in the bond crossings of the polymers.
Goujon
Florent
F
Laboratoire de Thermodynamique et Interactions Moleculaires, FRE 3099, Universite Blaise Pascal, 63177 Aubiere Cedex, France.
Malfreyt
Patrice
P
Tildesley
Dominic J
DJ
D003198:Computer Simulation; D017276:Friction; D008958:Models, Molecular; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*; D016062:Porosity; D013816:Thermodynamics
D011108:Polymers