Classical molecular dynamics simulation of microwave heating of liquids: The case of water.

Abstract

We perform a complete classical molecular dynamics study of the dielectric heating of water in the microwave (MW) region. MW frequencies ranging from 1.0 to 15.0 GHz are used together with a series of well-known empirical force fields. We show that the ability of an empirical force field to correctly predict the dielectric response of liquids to MW radiation should be evaluated on the basis of a joint comparison of the predicted and experimental static dielectric constant, frequency-dependent dielectric spectra, and heating profiles. We argue that this is essential when multicomponent liquids are studied. We find that both the three-site OPC3 and four-site TIP4P-ϵ empirical force fields of water are equally superior for reproducing dielectric properties at a range of MW frequencies. Despite its poor prediction of the static dielectric constant, the well-known SPCE force field can be used to accurately describe dielectric heating of water at low MW frequencies.