基于氢键体系溶液的微波非热效应机理研究

Whether the non-thermal effects exist under the action of microwave and its mechanism has always been a hot and frontier problem in scientific research, and a big bottleneck in industrialized production of microwave energy. On the basis of earlier stage experimental measurements and theoretical calculations, this project finds another way to select hydrogen-bonding solution with the widely representative significance as the research object, and use combination methods of macroscopic experimental measurements and microcosmic dynamics theory to study the microwave non-thermal effect. (1) The macro level: The special designed microwave experimental devices and ingeniously designed experimental methods are used to perform the measurements on the macroscopic measurements which characterize micro changes, such as dielectric coefficients, electro conductibility, and capacitance, etc. Also through the high-low temperature test and dynamic analysis based on multi physics, the effects of temperature on experimental results have been excluded. (2) The micro level: by means of such microcosmic dynamics methods as molecular dynamics, density functional theory, and quantum chemical ab initio to compute some microcosmic parameters as hydrogen bonding parameters potential function associated with the macroscopic parameters, the cluster structure, the radial distribution function and hydrogen bonding relaxation time. Microscopic studies provide the best conditions of microwave effect for macrocosmic researches, which in turn offer validations for microcosmic research. Macroeconomic and microcosmic researches are tightly combined, mutually supported and validated. This project can provide significant experimental and theoretical basis for the study of microwave non-thermal effect.

微波作用下是否存在非热效应及其作用机理一直是科学研究中的一大热点和前沿问题，已成为制约微波能工业化生产的一大瓶颈。本项目在前期实验测量和理论研究基础上，另辟蹊径选择具有广泛代表意义的氢键体系溶液作为研究对象，采用宏观实验测量和微观动力学理论计算相结合的方式研究微波非热效应。（1）宏观层面：通过首次提出的一种新型微波实验装置和创新的实验方法对可表征微观变化情况的宏观非微波参量进行测量，同时采用高低温测试和基于多物理场的动力学分析排除温升对实验结果的影响；（2）微观层面：通过分子动力学、密度泛函、量子化学从头算等微观动力学方法计算与宏观参量相关的氢键参数势函数、团簇结构、径向分布函数、氢键弛豫时间等微观特性参量。微观研究为宏观研究提供最佳微波作用条件，而宏观研究又反过来对微观研究进行验证，宏观研究与微观研究紧密结合，相互支撑和验证。本项目可为非热效应研究提供重要的实验和理论依据。

并对可表征微观变化情况的宏观非微波参量进行测量。在微观层面，通过分子动力学方法计算与宏观参量相关的氢键径向分布函数、团簇结构、参数势函数、氢键弛豫时间等微观特性参量。微观研究为宏观研究提供最佳微波作用条件，而宏观研究又反过来对微观研究进行验证，宏观研究与微观研究紧密结合，相互支撑和验证。本项目可为非热效应研究提供重要的实验和理论依据。通过本项目研究，发表论文8 篇，其中SCI检索6 篇（Nature子刊1篇，影响因子3.0以上的3篇，影响因子2.0 以上的2篇）；授权国家发明专利4 项；出版专著3部；培养山西省高校优秀青年学术带头人2名，山西省高校“131”领军人才1名。