Evaluation of Phase State and Rotational Viscosity of Fast Response Liquid Crystals Using a Fully Atomistic Molecular Dynamics

Rational design of liquid crystals (LCs) with excellent phase state and rotational viscosity has been a crucial technique for response speed improvement of LC wavefront corrector. A complete process for theoretically evaluating the phase state and rotational viscosity of fast response LCs using a fully atomistic molecular dynamics is reported. Predicted trends in molecular order, phase-transition temperature between metastable states and rotational viscosity show excellent agreement with experimental results. We also demonstrate that overestimation of the attraction both between and within molecules in the general Amber force field mainly leads to a systematic shift in the phase-transition temperature, rotational viscosity and figure-of-merit for fast response LCs. With further optimisations of intermolecular potential, simulation procedure and data processing, this fully atomistic simulation will be a useful evaluation method of response performance of LC materials. [GRAPHICS] .