Prediction of Toxic Semi-Volatile Organic Gas-Particle Partitioning in the Atmosphere with the Use of Activity Coefficients

利用活度系数预测大气中有毒半挥发性有机气体颗粒的分配

• 批准号: 9708533
• 负责人: Richard Kamens
• 金额: $ 32万
• 依托单位: University of North Carolina at Chapel Hill
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-09-01 至 2001-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9708533&HistoricalAwards=false
• 关键词: Prediction; Toxic; Semi; Volatile; Organic

9708533 Kamens The main objective of this research is to dramatically improve our ability to calculate the equilibrium partitioning of semi-volatile organic toxic compounds, which distribute between gas and aerosol phases. This will be done specifically for particles which have organic liquid layers, such as particles from diesel fuel, wood combustion, and secondary organic aerosols. The partitioning of compound classes which contain environmentally emitted or created organic acids, carbonyls, chlorinated organics, alkanes, polynuclear aromatic hydrocarbons, and cyclical siloxanes, will be investigated. The activity coefficients of the organics in given liquid particle mixtures will be calculated using the group contribution method. These activity coefficients will then be used along with vapor pressures and other aerosol properties to calculate equilibrium partitioning constants. Outdoor chamber measurements will be performed to provide gas-particle partitioning data. Since aerosol chemical composition and atmospheric humidity strongly influence activity coefficient predictions, initial experiments will be carried out with known aerosol compositions at constant humidities. Later experiments will investigate more complex particle systems.

小行星9708533 本研究的主要目的是显着提高我们的能力来计算半挥发性有机有毒化合物，分布在气相和气溶胶相之间的平衡分配。 这将专门针对具有有机液体层的颗粒，例如来自柴油燃料、木材燃烧和二次有机气溶胶的颗粒。 将研究含有环境排放或产生的有机酸、羰基化合物、氯化有机物、烷烃、多核芳烃和环状硅氧烷的化合物类别的划分。 有机物在给定液体颗粒混合物中的活度系数将使用基团贡献法计算。 然后，这些活度系数将与蒸气压和其他气溶胶性质一起沿着用于计算平衡分配常数。 将进行室外室测量，以提供气体-颗粒分离数据。 由于气溶胶的化学成分和大气湿度 强烈影响活度系数预测，初始实验将在恒定湿度下用已知的气溶胶组合物进行。 以后的实验将研究更复杂的粒子系统。