Dielectric properties of liquid ethanol. A computer simulation study

Static and dynamic dielectric properties of liquid ethanol have been studie d as a function of the wave-vector number by computer simulation. Molecular dynamics simulations at room temperature have been performed using the opt imized potentials for liquid simulations (OPLS) potential model proposed by Jorgensen [J. Phys. Chem. 90, 1276 (1986)]. The time dependent correlation functions of the longitudinal and transverse components of the dipole dens ity as well as the individual and total dipole moment autocorrelation funct ions have been calculated. The infrared spectra and the dielectric relaxati on of the liquid have been also analyzed. Results have been compared with t he available experimental data. Special attention has been dedicated to inv estigate the molecular origin of the different analyzed properties. (C) 200 0 American Institute of Physics. [S0021-9606(00)51531-1].