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.

RUI：NO2(g) H2O(g) NH3(g) 气相反应的理论研究：HONO 气体和 NH4NO3(s) 气溶胶的新来源。

• 批准号: 1012994
• 负责人: Fu-Ming Tao
• 金额: $ 27万
• 依托单位: CSU Fullerton Auxiliary Services Corporation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-15 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1012994&HistoricalAwards=false
• 关键词: RUI; Theoretical; Investigation; Gas; Phase

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.

化学系的环境化学科学（ECS）计划将支持加州州立大学陶福明教授在富勒顿的研究项目。陶教授和他的学生将开展NO2（g）+ NH3（g）+ H2O（g）气相反应的理论研究，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。他们将进行高层次的量子化学计算，以表征反应，并考虑瞬态分子间复合物和反应中间体沿着各种反应途径。随后进行动力学计算，以评估通过量子化学计算确定的不同途径的反应速率。热力学关系将被探索，以了解平衡条件以及浓度的气体物种（NO2，HONO，NH3）和由此产生的气溶胶粒子在几个典型的大气条件。在这个项目中研究的化学是很重要的，因为它很可能有一个显着的影响对流层和室内氮物种的分布。这个理论项目的完成将增强我们对大气中氮物种动力学状态的基本理解。研究结果将促进实验室实验和实地测量，并将用于更准确的大气成分建模和空气质量预报。这项研究将为位于富勒顿的加州州立大学的学生提供绝佳的机会，从事环境化学科学的前沿研究项目。