Theoretical Study of Heterogeneous Chemistry on Stratospheric and Tropospheric Sulfate Aerosols

平流层和对流层硫酸盐气溶胶非均相化学理论研究

• 批准号: 0000542
• 负责人: James Hynes
• 金额: $ 36万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-09-01 至 2005-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0000542&HistoricalAwards=false
• 关键词: Theoretical; Study; Heterogeneous; Chemistry; Stratospheric

This project will use theoretical chemistry methodology to investigate heterogeneous reactions on supercooled sulfuric acid atmospheric aerosols. Specifically, quantum chemical electronic structure calculations and molecular dynamics simulations in model systems designed to realistically mimic atmospheric environments will be used. The reactions to be studied will be those involving halogen and nitrate compounds that play a crucial role in stratospheric ozone depletion. Specifically, these include the hydrolysis of bromine nitrate (BrONO2) and N2O5 in the atmospherically relevant acidity range, the reactions of HOCl with HBr and HCl, and XONO2 + HY, with X, Y = Cl, Br.

该项目将使用理论化学方法来研究对超冷硫酸大气气溶胶的异质反应。具体而言，将使用用于现实模仿大气环境的模型系统中的量子化学电子结构计算和分子动力学模拟。要研究的反应将是涉及卤素和硝酸盐化合物在平流层臭氧消耗中起着至关重要的作用的反应。具体而言，其中包括在大气相关的酸度范围内的硝酸溴（Brono2）和N2O5的水解，HOCL与HBR和HCL的反应，以及X，Y = Cl，Br。