催化反应与热质传递的多尺度耦合与协同研究

项目名称： 催化反应与热质传递的多尺度耦合与协同研究

项目编号： No.51476173

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 能源与动力工程

项目作者： 淮秀兰

作者单位： 中国科学院工程热物理研究所

项目金额： 85万元

中文摘要： 摘要：催化反应与多相多组分热质传递的耦合与协同研究，具有显著学科交叉与重要科学意义，对低温余热资源深度利用及相关科技发展至关重要。本项目采用理论与实验相结合方法，对反应器内催化反应与多相多组分热质传递的多尺度耦合与协同进行系统深入研究：首先从分子尺度出发，基于密度泛函理论计算与反应动力学实验，探索选择适用于化学热泵的高效催化剂，详尽揭示反应动力学特性，并获得可靠动力学模型；分别结合分子动力学模拟和格子波尔兹曼方法发展颗粒尺度和反应器尺度的反应-传递综合数理模型，探索揭示不同尺度热质传递机理及其与化学反应的耦合与协同，以及微观结构特征和反应传递机理与宏观反应传递现象间的内在联系与规律；得出实现化学反应与热质传递的协同匹配、提高反应转化率与化学热泵系统效率的有效措施和方法，为相关研究及应用提供重要科学依据与关键技术支撑。

中文关键词： 催化反应；孔隙结构；热质传递；格子玻尔兹曼方法；多尺度耦合

英文摘要： The synergy of catalytic reaction and multiphase and multicomponent heat and mass transfer, which are of significant importance for the utilization of low temperature waste heat source, have the significance of subject cross and academic research as well as the development of relative science and technology. The theoretical and experimental methods are adapted to deeply and systematically study the synergy of catalytic reaction and heat/mass transfer in the exothermic and endothermic reactors in this project. Based on the density function theory calculations and reaction kinetic experiments, the catalysts with high activity and selectivity which can be used for chemical heat pump are explored and prepared. The inner relations of the reaction kinetic characteristic and intrinsic catalyst property are revealed. The reaction kinetic model is also obtained. Based on the reliable experimental study and quantitative measurement, molecular dynamic simulation and Lattice Bolzmann method are used to develop the multi-scale reaction-transport models of the endothermic and exothermic reactor. The heat and mass transfer mechanism as well as their synergy with catalytic reaction are investigated at the different scales. The inner relations and rules of micro-structure characteristic, reaction-transport mechanism and macroscopically reaction-transport phenomenon are also deeply revealed. The aims are to obtain the effective measures and methods to achieve the effective synergy of heat/mass transfer and catalytic reaction, as well as to enhance reaction performance and energy performance of chemical heat pump. This project will provide important theory basis and key technique support for the relevant studies and applications.

英文关键词： Catalytic reaction;Porous structure;Heat and mass transfer;Lattice-Boltzmann method;Muti-scale coupling