Molecular Dynamics Simulation of Steady Shear Flows of Liquid Crystalline Molecules.

Abstract

Numerical simulations of the steady shear flows of a nematic phase are performed using nonequilibrium molecular dynamics. The SLLOD algorithm is developed for application to the steady shear flows of ellipsoids of revolution that interact via the Gay-Berne potential. The system composed of particles interacting via the Gay-Berne potential forms various phases including a nematic one. In the initial stage of simple shear How of the nematic phase, the order parameter significantly decreases as the director rotates rapidly. The director, however, is inclined at a nearly constant angle regardless of shear rate in the steady state. Rheological properties, such as shear viscosity and normal stress differences, are examined.