Abstract

We examined the conformation of polymer chains with varying stiffness, immersed in a nematic liquid crystal solvent of varying qualities due to the known ability of nematogenic solvents to elongate and align polymer chains. Using a coarse -grained model and molecular dynamics simulations, we considered singleand multichain polymer systems in both isotropic and nematic solvent mesophases. In the isotropic regime, chains exhibited a typical range of conformations from globular to random coil, while in the nematic regime, chains displayed a globular conformation with poorer solvent quality or anisotropic alignment with better solvent quality. Higher polymer stiffness and the application of an alignment field to enhance the long-range orientation order of solvent particles further improved chain anisotropic alignment. We also observed that polymer chains locally disrupted the nematic ordering of nearby solvent particles. Both stiffness -added singleand multi -chain systems in a nematic solvent spent a fraction of time in configurations with hairpin defects, similar to phenomena observed in biopolymers. We hope that molecular -level insights into the interplay between nematogenic solvent quality, polymer stiffness, and concentration will be useful in designing processes to create anisotropic chain conformations of polymers of inherently isotropic chemistries.