Theoretical Study of Heterogeneous Chemistry on Stratospheric and Tropospheric Sulfate Aerosols

本计画将以理论化学方法探讨过冷硫酸气溶胶之非均相反应。具体而言，量子化学电子结构计算和分子动力学模拟的模型系统，旨在逼真地模拟大气环境将被使用。将要研究的反应将涉及在平流层臭氧消耗中起关键作用的卤素和硝酸盐化合物。具体而言，这些包括硝酸溴（BrONO2）和N2O5在大气相关酸度范围内的水解，HOCl与HBr和HCl的反应，以及XONO2 + HY，其中X，Y = Cl，Br。

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.