A New Simulation Method of Interaction Between a Liquid Crystalline Polymer and Two Serrated Walls

This paper presents a new molecular model to define the interactions of a liquid crystalline polymer (LCP) flowing between two serrated walls. The wall is modeled by a rough atomic serrated wall. The roughness characteristics are given by the space and height of the serrated wall. Molecular model of the liquid crystalline polymer is described by an improved model that consists of GB (Gay-Berne) sites as rigid segments and LJ (Lennard-Jones) sites. There are two nonlinear springs each connecting from a GB site to a LJ site that situate between two GB sites as flexible segments. This improved model is newly developed to reduce the computational cost from that of the hybrid GB/LJ model, which has provided an effective way to investigate the boundary problems and flowing behaviors of LCPs at nano-scale. The molecular dynamics (MD) simulation using this reduced computational cost method to study the effect of boundary conditions on alignment and rheological properties of the LCP is shown in the result.