Evaluation of Relative Permittivity Using MD

Full-Atomistic Molecular Dynamics (FAMD) calculations were used to evaluate the relative permittivity of water, octane, benzene, methanol, and ethanol. After equilibration at 300 K with VSOP, relative permittivity was calculated from time fluctuations of the dipole moment. Comparisons with experimental values clarified the effects of molecular structure on dielectric constant.