A hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts

Abstract

This Note proposes a new hybrid model that combines the Gay-Berne/Lennard-Jones (GB/LJ) and bead-spring models to simulate semiflexible main-chain liquid-crystalline polymers (LCPs) for improving simulation efficiency without compromising accuracy. In the new model, one bead and two nonlinear springs are used to describe the flexible spacers between two adjacent rigid units described by ellipsoidal particles. The model is found to be able to describe, with accuracy, detailed structural properties of semiflexible main-chain LCPs, such as the odd-even effects of their thermodynamic properties, where the bead-spring model cannot depict. In our experiments, the speed of simulation for the hybrid model was shown to be up to ten times faster than that for the GB/LJ model when the number of molecular chains exceeded 150.