A hybrid model called Gay-Berne (GB)-spring-bead model for molecular-dynamics simulation of semiflexible main-chain liquid-crystalline polymer melts was proposed. In the hybrid model, all mesogenic elements were represented by GB units, while the flexible spacers between rigid units were modeled by two springs and a bead in the middle, with each spring connecting to its adjacent GB unit. The comparisons between the hybrid model, the GB/Lennard-Jones (LJ) model, and the bead-spring model were also shown. The results show that the hybrid model has proven to be useful in making it viable to run large-scale molecular simulations such as microfluid flow.
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1 Dec 2005|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry