RUI: Theoretical Investigation of the Gas-Phase Reaction of NO2(g) + H2O(g) +NH3(g): A new source of HONO Gas and NH4NO3(s) Aerosols.

化学系的环境化学科学(ECS)计划将支持加州州立大学富勒顿分校陶福明教授的研究项目。陶教授和他的学生将对NO2(G)NH3(G)H2O(G)作为大气中亚硝酸(HONO)气体和硝酸铵(NH4NO3)气溶胶的可能新来源的气相反应进行理论研究。他们将执行高水平的量子化学计算来表征反应，并考虑沿各种反应途径的瞬时分子间络合物和反应中间体。随后将进行动力学计算，以评估由量子化学计算确定的不同路径的反应速率。我们将探索热力学关系，以了解几种典型大气条件下气体物种(NO2、HONO、NH3)和由此产生的气溶胶粒子的平衡条件和浓度。该项目中研究的化学很重要，因为它可能对对流层和室内氮物种的分布产生重大影响。这一理论项目的完成将加强我们对大气中氮物种动态状态的基本了解。这些结果将促进实验室实验和现场测量，并将用于更准确的大气成分建模和空气质量预测。这项研究将为加州州立大学富勒顿分校的学生提供从事环境化学科学尖端研究项目的绝佳机会。

The Environmental Chemical Sciences (ECS) program of the Division of Chemistry will support the research project of Prof. Fu-Ming Tao of California State University at Fullerton. Prof. Tao and his students will carry out theoretical research on the gas phase reaction of NO2(g) + NH3(g) + H2O(g) as a possible new source of nitrous acid (HONO) gas and ammonium nitrate (NH4NO3) aerosols in the atmosphere. They will perform high level quantum chemical computations to characterize the reaction and consider transient intermolecular complexes and reaction intermediates along various reaction pathways. Kinetic calculations will follow to evaluate the reaction rates of the different pathways determined by quantum chemical calculations. Thermodynamic relations will be explored to understand the equilibrium conditions as well as concentrations of the gaseous species (NO2, HONO,NH3) and the resulting aerosol particles in several typical atmospheric conditions.The chemistry studied in this project is important since it is likely to have a significant impact on the distributions of tropospheric and indoor nitrogen species. Completion of this theory project will enhance our fundamental understanding of the dynamical state of nitrogen species in the atmosphere. The results will promote laboratory experiments and field measurements, and will be used for more accurate atmospheric composition modeling and air quality forecasts. The study will provide excellent opportunities to students at the California State University at Fullerton to work on a cutting edge research project in environmental chemical sciences.