呋喃类生物燃料热解自由基激发态及其与分子氧反应过程的理论研究

二甲基呋喃等呋喃类化合物是新型的第二代液体生物燃料，其燃烧过程非常复杂，涉及一些自由基和激发态活性物种的参与。然而，目前由于缺乏对生物燃料热解物种激发态性质和碰撞能量转移性质的认识，现有燃烧机理模型基本上不包括激发态参与的化学反应步。该项目旨在通过广泛的量子化学计算和从头算动力学模拟，系统研究呋喃类新型生物燃料热解与氧化过程中自由基活性物种的激发态性质及其反应机理，探明高未饱和反应中间体的低激发态电子结构特征与反应活性，构建呋喃类生物燃料自由基与含氧活性物种激发态性质和热解与氧化反应过程的基本热力学数据集，为呋喃类生物燃料活性物种激发态参与的燃烧反应网络和动力学模型的完善与数值模拟提供支持。

This project aims to explore excited-state properties of radicals in pyrolysis of furan-based biofuels and their reactions with dioxygen by extensive quantum chemistry calculations and ab initio dynamics simulations. Based on the computational results, the possibility of different excited-state species involved in combustion and their impacts on the oxidation and combustion reactions will be assessed. It is expected to build the thermodynamic data of radicals and oxygen-containing reactive species of furan-based biofuels in pyrolysis and combustion and provide a basis for the improvement of combustion kinetic model and reaction network in consideration of excited states.