Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables.
We develop a hybrid Monte Carlo approach for modelling nematic liquid crystals of homopolymer melts. The polymer architecture is described with a discrete worm-like chain model. A quadratic density functional accounts for the limited compressibility of the liquid, while an additional quadratic functional of the local orientation tensor of the segments captures the nematic ordering. The approach can efficiently address large systems parametrized according to volumetric and conformational properties, representative of real polymeric materials. The results of the simulations regarding the influence of the molecular weight on the isotropic-nematic transition are compared to predictions from a Landau-de Gennes free energy expansion. The formation of the nematic phase is addressed within Rouse-like dynamics, realized using the current model.
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
Kostas Ch
KCh
Daoulas
Victor
V
Rühle
Kurt
K
Kremer