Molecular dynamics simulation of a bulk liquid crystalline polymer

Thermodynamic, structural, conformational and gas transport properties of the nematic mesophase of a bulk liquid crystalline (LC) polymer have been elucidated using atomistic level molecular dynamics (MD) simulations. The chief objective of this work was to explore the structure-property relationships extant in LC polymers and to demonstrate the reliability of using MD in simulating ordered phases. The 70/30 composition of the random copolymer of p-hydroxy benzoic acid (BA) and 2-hydroxy, 6-naphthoic acid (NA), which is a thermotropic liquid crystalline polymer of the Vectra;Simulation generated properties such as specific volume, solubility parameter and x-ray scattering intensity were found to be in good agreement with experimental results. Relaxation processes in Vectra...