Coarse grained models for flexible liquid crystals: parameterization of the bond fluctuation model.
We extend the bond fluctuation model, originally devised to investigate polymer systems, to contain anisotropic interactions suitable for the simulation of large flexible molecules such as liquid crystalline polymers and dendrimers. This extended model coarse grains the interaction between the flexible chains at a similar level of detail to the mesogenic units. Suitable interaction parameters are obtained by performing trial simulations on a low molar mass liquid crystalline system. The phase diagram of this system is determined as a function of the molecular stiffness. The nematic to isotropic transition temperature is found to increase with increasing stiffness.
Department of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom. bates@soton.ac.uk
Martin A
MA
Bates