A dissipative particle dynamics description of liquid-crystalline phases. I. Methodology and applications

Abstract

Simulations of nematic and smectic mesophases based on a dissipative particle dynamics approach are discussed. Mesogenic units are built in the form of standard semirigid bead-spring chains. It is shown that nematic phases can be formed for chains containing at least eight beads, provided that the conservative soft-repulsive potential between nonconnected beads is sufficiently strong. Smectic phases are observed only by modifying the repulsive interaction between the main-chain and terminal beads. The simulations indicate that the smectic-nematic and smectic-isotropic phase transitions take place through the buckling of the smectic layering in the system.