Classical molecular dynamics simulation of microwave heating of liquids: the case of water

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Abstract

We perform a complete classical molecular dynamics study of the dielectric heating of water in the microwave 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 this is essential when multicomponent liquids are studied. We find the well-known SPCE and recently developed OPC3 empirical force fields of water are superior for reproducing dielectric properties, with the OPC3 force field particularly good for predicting heating rates at a range of MW frequencies.
Original languageEnglish
JournalThe Journal of Chemical Physics
Early online date12 Jan 2018
DOIs
Publication statusPublished - 2018

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