Molecular dynamics simulation of liquid crystal formation within semi-flexible main chain LCPs

Molecular dynamics simulations of a semi-flexible main chain LCP (liquid crystalline polymer) have been carried out using a newly developed model named solo-LJ-spring-GB model. The new model represents the molecular chain in the form of GB-spring-LJ-spring-…-LJ-spring-GB sections that simplifies the model and reduces the simulation computation by many times. The new model was evaluated by studying the phase behaviors of semi-flexible main chain LCPs through simulation. The results, such as the spontaneous phase transition from isotropic phase to nematic phase as the system temperature decreases and the odd–even effect of the number of flexible spacers on its thermodynamic properties agree well with other experimental results as well as simulations using the traditional GB/LJ model. The orientational and translational mobilities of mesogenic units in the new model have also been measured and compared with those in the traditional GB/LJ model with very little differences found.