微波与化学反应非平衡体系相互作用的基础理论及实验验证

The application of microwave energy in high energy consuming industries, such as chemical engineering industry, is of great significance for the realization of the strategy “Energy Conservation and Emission Reduction” in China. However, several problems, such as non-uniform heating, thermal runaway and unable to accurately control, impede the progress of microwave energy application in industries. It is difficult to find the solutions because of the shortage of interaction mechanism between microwave and chemical non-equilibrium system. In view of this situation, this project initially tries to overcome these obstacles by solving three scientific problems: effects of microwave on the weak interaction like hydrogen bonds in chemical reactions; polarization characterization and measurement of reaction system; microwave propagation in non-equilibrium chemical system. Specially, they include:1) studying the controlling mechanism of microwave on the chemical reaction by investigating the effects of microwave on the hydrogen bonds in multi-molecular system; 2) Characterizing the polarization of the chemical reaction system based on the continuous time random walk theory and conducting experimental verification, thus laying foundation for solving the problem of thermal runaway; 3) Combined with the chemical kinetic equation and heat transfer equation, establishing the new governing equation of microwave propagation in chemical non-equilibrium reaction system and discovering the new propagation rules to provide theoretical basis for solving the non-uniform heating problem. Therefore, this project presents critical theoretical value and practical significance.

微波能在化工等高耗能行业的应用对于实现我国节能减排的战略目标具有重大意义。由于缺乏微波与化学反应非平衡体系相互作用机理的研究，难以解决工程应用中电大尺寸设备加热不均匀、热失控和无法精准调控等难题，极大限制了微波能在化工等领域的应用。本项目创新性的从微波对化学反应中氢键等弱相互作用的影响、反应体系的极化表征与测量和微波在化学反应非平衡体系中的传播这三个科学问题出发解决上述难题，包含：（1）从微观上研究微波对多分子体系中氢键的影响来研究微波对化学反应的调控机理，用实验验证微波的时间窗效应并实现微波对化学反应的精准调控；（2）基于连续时间随机游走理论对化学反应体系极化特性进行表征并进行实验验证，为解决热失控奠定基础；（3）建立新的微波在化学反应非平衡体系中的传播方程，研究微波在其中传播的新规律，并结合反应动力学和热传导方程为解决非均匀加热问题提供理论依据。该项目研究具有重要的理论价值和现实意义。

本项目对微波与化学反应非平衡体系相互作用的机理进行了深入的研究。项目（1）基于密度泛函和分子动力学模拟研究提出了微波的后极化效应和超极化效应，解释并实验验证了微波作用化学反应的窗口效应，解释了微波对化学反应精准调控的分子机理；（2）基于反应动力学与连续时间随机游走理论推导了时变场作用下的反应-反常扩散方程，建立了微波化学反应极化表征模型，构建了电磁场方程和反应动力学方程耦合的桥梁；（3）研究了微波加热化学反应多物理场间的耦合关系，讨论了化学反应过程对多物理场间耦合的影响，发现了微波加热化学反应过程中的热极化电流。从原理和技术层面解决了电大尺寸设备加热不均匀、热失控和无法精准调控等难题，全面完成了项目的研究目标。. 项目执行期间获得四川省技术发明一等奖1项（当年共2项），主持人获得世界微波能应用领域最高成就奖- Ricky Metaxas Pioneer Award(每4年评1次，每次评1人，全球共4人)和当选天府杰出科学家 ；在IEEE Trans. MTT, Small等国际期刊发表SCI论文82篇，影响因子6以上9 篇，封面论文2篇；在Springer出版国际上第一本微波化学动力学专著《Dynamics in Microwave Chemistry》;授权美国专利2项，中国发明专利8项；主持建立了2项行业标准；主办国际学术会议1次，国内学术会议2次；培养了博士9名，硕士30名，其中优秀毕业生2名。