Molecular Dynamics Simulation of 4-n-alkyl-4'-cyanobiphenyl (nCB) Using a Full-atom Model

Abstract

Molecular dynamics simulation of 4-n-alkyl-4'-cyanobiphenyl series (nCB) using the full-atom model was carried out. We used a force field that was fitting the dihedral angle parameter and the LJ parameters of the AMBER Force Field against nCB. The dihedral angle parameter is set to reference the quantum chemical calculation, and the LJ parameters were fitted to reproduce the experimental data. By using the modified force field, experimental data such as isotropic-nematic phase transition temperature and density were reproduced.