Non-thermal effect of microwave in supercritical water: A molecular dynamics simulation study

Molecular dynamics (MD) simulation were employed to explore the microwave (MW) non-thermal effects of the supercritical water (SCW) using the SPC and SPC/E potential models. The field dependent radial distribution function, tetrahedral structure, dielectric constant, diffusion coefficient, hydrogen bonding and energy distribution were investigated. A field induced threshold effect is observed, where the dielectric constant noticeably increases with the increase of field intensity. It is noted that the molecular diffusion is nonlinear fluctuation under the microwave field. The non-thermal effect has a major influence on the hydrogen bond network are exhibited. And the relevant mechanism of microwave field-dependence hydrogen bond dynamics is discussed. This work may be expected to provide a new technique for the extraction of herbal medicine and environmental protection on basis of the SCW-MW properties. (C) 2020 Published by Elsevier B.V.

Automated summary

In this study, molecular dynamics simulations were used to investigate the non-thermal effects of supercritical water under microwave fields using the SPC and SPC/E potential models. It was found that a field-induced threshold effect is observed where the dielectric constant noticeably increases with the increase of field intensity. The influence of non-thermal effects on hydrogen bond networks was explored, and the mechanism of microwave field-dependent hydrogen bond dynamics was discussed.