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Stochastic dynamics simulation of grafted polymer brushes under shear deformation
Author(s) -
Neelov Igor M.,
Borisov Oleg V.,
Binder Kurt
Publication year - 1998
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/(sici)1521-3919(19980101)7:1<141::aid-mats141>3.0.co;2-5
Subject(s) - polymer brush , polymer , brush , materials science , shear (geology) , monomer , shear rate , planar , composite material , polymer chemistry , polymerization , rheology , computer graphics (images) , computer science
We present results of computer simulations of polymer brushes (layers of polymer chains attached at one end onto an impermeable planar surface) under shear deformation at constant shear rate. As the first stage of calculations the behavior of a single brush was studied. The monomer density profile, the distribution of the chain ends, the positions and orientations of different monomers along the chain were calculated. Dimensions of the polymer chains as functions of the shear rate were obtained for different grafting densities. An increase in the brush thickness over the grafting plane with an increase in the shear rate as predicted by the theory of Barrat was observed. However, the magnitude of the effect appears to be small. We explain this by finite extensibility of the grafted chains.