本课题将着力于燃烧过程的理论模拟，发展适用于燃烧过程研究的理论工具并深入系统地探讨燃烧反应的微观机理，为进一步探索发动机内湍流燃烧过程提供理论与数据的支持。主要研究内容包括：（1）开发新一代基于分子片为基础的量子力学反应力场（QMRF），为研究大尺度燃烧过程提供理论工具，并在原子层面上实现大分子碳氢化合物燃烧过程的动力学模拟；（2）针对基元反应机理的研究，我们将建立一套综合考虑旋轨耦合，基态和激发态以及自由基反应的普适性研究手段，从绝热和透热两种表象出发系统的研究燃烧过程中涉及的关键基元反应通道；（3）结合本项目中基元反应的研究以及主方程方法，对微观反应机理和速率进行有效的粗粒化，建立一套可实现多尺度、多精度下复杂体系物质演化的动力学表达，为模拟湍流燃烧过程提供一套有效的理论工具。

This project will focus on the theoretical simulation of the combustion process. We will develop a theoretical method for the study of combustion process in order to investigate the mechanism of the combustion reaction. To accomplish this project, we divide it into the following subtopics: 1) development of a new quantum mechanics force field (QMRF) based on the definition of molecular fragments as a theoretical tool to study large-scale combustion process, with which the combustion of macromolecular hydrocarbons can be simulated at atomic level; 2) construction of a generalized, comprehensive method incorporating a variety concepts such as spin-orbital coupling effect, ground-state and excited-state interactions and radicals, with which one can investigate the elementary reaction channels from adiabatic and diabatic perspectives; 3) establishment of a set of dynamic expressions, according to the result of subtopic 2), to describe the evolution of particles at different scales and different accuracy based on the coarse grain abstraction of the microscopic reaction mechanism and kinetics, with which we can pave the way for the study of the turbulence in the combustion reaction.