Manipulation of Liquid Crystals by an Orienting Force in MD Simulations

Abstract

We have developed a simple yet powerful method to allow the manipulation of liquid crystal molecules in molecular dynamics simulations with an orienting force. We describe this method and demonstrate its use with simulations of 2-(4-octyloxyphenyl)-5-octyloxypyrimidine to transform an isotropic initial configuration into either nematic or smectic configurations. We also extend the method by limiting the orienting force to a small volume of the system in order to mimic the presence of a pinning surface in a real device. The method we describe could easily be extended to any similar mesogen.

Acknowledgments

This work is supported by the National Sciences and Engineering Research Council. Computational work was made possible by Compute Canada facilities SHARCnet, RQCHP and Westgrid.