Towards in Silico Liquid Crystals. Realistic Transition Temperatures and Physical Properties for n-Cyanobiphenyls via Molecular Dynamics Simulations

摘要

We study the important n-cyanobiphenyl (with n = 4-8) series of mesogens, using modelling and molecular dynamics simulations. We are able to obtain spontaneously ordered nematics upon cooling isotropic samples of 250 molecules. By using the united-atom force field developed herein, we show that the experimental isotropic-nematic transition temperatures are reproduced within 4 K, allowing a molecular-level interpretation of the odd-even effect along the series. Other properties, like densities, orientational order parameters and NMR residual dipolar couplings ore also reproduced well, demonstrating the feasibility of predictive in silica modelling of nematics from the molecular structure.