本项目采用先进试验测量技术与理论计算分析相结合的手段，研究碳氢燃料燃烧中碳烟颗粒的多环芳香烃（PAH）外壳与脂肪族-芳香族共聚物的成核机制及基本颗粒的老化机制，揭示两种成核前驱物的生长过程及成核后PAH外壳的演变路径，以及新生碳烟边缘老化为成熟碳烟颗粒过程中PAH的空间形态及排列变化机制。采用马尔可夫链蒙特卡洛计算方法，提出PAH平面生长和解吸附的动态芳烃位点模型，以及描述基本颗粒生长过程中PAH外壳旋转、弯曲的表壳模型，预测新生碳烟边缘朝外排列PAH层及成熟碳烟表面朝外排列的生长及其空间形态与排列变化，从而解释基本碳烟颗粒复杂的空间形态。通过火焰中碳烟颗粒物实时采样与光学诊断技术，验证计算理论，建立完整的基于基本颗粒的碳烟生成与演变计算理论，为减缓其生成与生长过程及增强其氧化、尤其是PAH外壳的生成及氧化提供科学依据。本项目具有显著的基础性和前沿性，有望开辟碳烟纳米形态结构研究的新方向。

In this project, advanced experimental techniques and theoretical calculations are combined to investigate the soot nucleation mechanism between polycyclic aromatic hydrocarbon (PAH) and aromatic-aliphatic-linked hydrocarbon (AALH) and the aging mechanism of primary particle in the combustion process of hydrocarbon fuel. The formation process of these two nucleation precursors and the evolution of PAH shell after nucleation, especially for the change of the spatial morphology and arrangement of PAH as the edge of nascent soot primary particle becomes mature soot particle, are also investigated. The kinetic Monte Carlo-aromatic site model (KMC-ARS) is proposed to describe the planar growth and desorption of PAH based on the Markov chain Monte Carlo (MCMC) computation theory. In addition, the surface shell formation model of PAH is established to describe the rotation and bending of the PAH shell as the growth of the primary particle. With these models, the growth and special evolution of the PAH edge on surface of nascent particle and the PAH face on surface of mature particle can be predicted, and the complex spatial morphology of soot primary particle can be explained. By employing the real time sampling of soot particle and optical diagnosis techniques in flames, these computation models can be validated and corrected. Finally, the complete theory of soot formation and evolution based on primary particle can be created, which helps to slow down the formation process and to enhance the oxidation process of soot particle, especially for its PAH shell. This project is significantly basic and frontier, and the research finding is expected to open up a new direction of the investigation to the nanostructure of soot morphology.