近年来，由挥发性有机化合物(VOCs)氧化产生的高氧化有机分子(HOMs)被认为是新粒子形成的重要前体物，由此生成的有机气溶胶可以对地球大气的辐射平衡、天气、气候和公共健康等产生深远影响。目前对于HOMs参与的大气成核过程的认识还存在很大分歧，急需要进行系统的研究它们在成核过程扮演的角色，进而可以清晰的了解大气气溶胶形成机制。本项目拟采用高水平量子化学计算和分子模拟的方法，以α-蒎烯主要高氧化产物作为代表，系统地研究气溶胶中不同HOMs成核的微观机制，分析团簇的吉布斯自由能、拓扑结构、挥发速率、平衡常数等重要的物理化学参数以及模拟团簇增长聚集的趋势，同时探索氢键在气相团簇形成过程中的作用。本研究的结果为大尺度的模式模拟提供参数依据，同时为治理雾霾等污染问题提供理论依据和科学预测。

Recently, a family of highly oxygenated multifunctional molecules (HOMs) generated by the oxidation of volatile organic compounds (VOCs) has been demonstrated to play a major role in driving the initial particle growth. The resulting organic aerosols can affect the radiative balance of the atmosphere, weather, climate, atmospheric chemistry, air quality and public health. The understanding of atmospheric nucleation process in which HOMs are involved is still not comprehensive. It is necessary to make a systematic research to establish the role of HOMs in the nucleation processes, so as to clearly understand the formation mechanism of atmospheric aerosols. In the present project, we will systematically study the nucleation mechanism of HOMs produced by oxidation of α-pinene using quantum chemistry calculations and kinetics modeling, and analyze in detail the corresponding physical and chemical parameters including the Gibbs free energy (ΔG) of formation, topological structures, equilibrium constants, the hydrogen bonding interactions and evaporation rates in the process of the formation of clusters as well as the corresponding growth trend of clusters. This study can provide a parameter basis for large-scale model simulation as well as a theoretical basis and scientific prediction for haze control.