Thermodynamic Modeling of Atmospheric Organic Particulate Matter (OPM) in Salt-Containing, Potentially Multi-Phasic Particulate Matter (PM) Systems

该项目涉及进一步开发和评估一个统一的建模框架，该框架模拟多相无机和有机化合物混合物的气体/颗粒分配热力学。该项目包括三个主要目标：通过将现有的非离子物质的气体/颗粒分配方法扩展到具有溶解离子的系统，并开发一维箱模型来模拟混合无机/有机盐/水系统的二次气溶胶形成，从而开发多相平衡模型框架;预测这种混合系统的活度系数;以及利用现有的气溶胶实验室测量值对这种建模框架进行评估，并在包括挥发性有机化合物排放、气相化学和气体/颗粒分配的一维箱模型中对其进行测试。一名女研究生将获得该奖项的资助。

This project involves the further development and evaluation of a unified modeling framework that simulates the thermodynamics of gas/particle partitioning of mixtures of inorganic and organic compounds in multiple phases. The project contains three major objectives - the development of a multi-phase equilibrium modeling framework by expanding an existing gas/particle partitioning approach for non-ionic species to a system with dissolved ions and developing a one-dimensional box model to simulate secondary aerosol formation for a mixed inorganic/organic salt/water system; the prediction of activity coefficients for such a mixed system; and the evaluation of such a modeling framework using available aerosol laboratory measurements and testing it in a one-dimensional box model that includes the emissions of volatile organic compounds, gas-phase chemistry and gas/particle partitioning. One female graduate student will be supported by this award.