Towards in silico liquid crystals. Predicting molecular organization and phase transitions for n-cyanobiphenyls via molecular dynamics simulations.

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 coolingisotropic samples of 250 molecules. By usingthe unitedatom force field developed herein, we show that the experimental isotropic–nematic transition temperatures are reproduced within 4 K, allowinga molecular-level interpretation of the odd–even effect alongthe series. Other properties, like densities, orientational order parameters and NMR residual dipolar couplings are also reproduced well, demonstratingthe feasibility of predictive in silico modellingof nematics from the molecular structure.