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.

使用SPC和SPC / E势模型，利用分子动力学（MD）模拟来探索超临界水（SCW）的微波（MW）非热效应。研究了与场有关的径向分布函数，四面体结构，介电常数，扩散系数，氢键和能量分布。观察到场致阈值效应，其中介电常数随场强的增加而显着增加。注意在微波场下分子扩散是非线性波动。非热效应对氢键网络具有重要影响。并讨论了微波场相关氢键动力学的相关机理。