室内空气中典型挥发性有机物化学转化的微观机制的理论研究

Volatile organic compounds (VOCs), dust particles and microorganisms are the main three types of pollutants in indoor air and the most one is VOCs. The majority of VOCs has high reactivity and can react with hydroxyl (OH) radicals, ozone (O3) and nitrate (NO3) radicals, which exist abundantly in indoor air, to generate aldehydes, ketones, organic acids which are the secondary pollutants and are less volatile, have higher polarity, and greater water-solubility than the corresponding reactants. The products can contribute to the formation of secondary organic aerosol and cause severe damage to the human health and vital safety. In this project, the degradation mechanism and the formation potential of secondary pollutants for the typical VOCs in indoor air, the kinetic properties of the multi-channel reaction system and the chemical conversion and removal mechanism of VOCs in indoor air are studied using quantum chemistry calculation and molecular simulation methods. The research results provide a solid theoretical basis for the effective control and management of indoor air pollution and improving indoor air quality.

室内空气污染物主要包括挥发性有机化合物(Volatile Organic Compounds, VOCs) 、粉尘颗粒物和微生物等，其中VOCs是主要污染物。多数VOCs分子具有很高的反应活性，可与室内环境中广泛存在着的OH、O3、NO3等分子或自由基发生化学反应，生成极性和水溶性较高而挥发性较低的醛、酮、有机酸等二次污染物，进而形成二次有机气溶胶，给人体健康和生命安全造成严重威胁。本项目应用量子化学计算与分子模拟方法研究室内空气中典型VOCs分子的降解反应机理、形成二次污染物的潜能；研究多通道反应体系的动力学性质；研究VOCs在室内环境空气中的化学转化、清除机制。研究结果可为有效控制及治理室内空气污染、改善空气质量提供坚实的理论依据。

室内空气污染物主要包括挥发性有机化合物(Volatile Organic Compounds，VOCs) 、粉尘颗粒物和微生物等，其中VOCs是主要污染物。多数VOCs分子具有很高的反应活性，可与室内环境中广泛存在着的OH、O3、NO3等分子或自由基发生化学反应，生成极性和水溶性较高而挥发性较低的醛、酮、有机酸等二次污染物，给人体健康和生命安全造成严重威胁。本项目应用量子化学计算与分子模拟方法研究了室内空气中典型VOCs分子的降解反应机理、形成二次污染物的潜能；研究了多通道反应体系的动力学性质，预测了主要反应通道的分支比，分析了反应速率常数随温度、压力等外部环境因素的变化趋势；研究了典型VOCs分子及其降解反应产物在室内环境空气中的化学转化、清除机制。