Radical Chemistry on Cloud and Aerosol Surfaces

国家科学基金会化学部的环境化学科学项目支持普渡大学约瑟夫·S·弗朗西斯科和萨布雷·凯斯教授的研究，他们将研究自由基如何对大气中的许多重要化学过程做出贡献。气溶胶和云滴在大气中气体的去除和转化过程中发挥着重要作用。液体表面气相物质之间的相互作用是理解这些界面化学的核心。该奖项的总体目标是提供一个理论框架，基于第一原理，包括经典和从头计算分子动力学(MD)模拟，密度泛函理论与用于CAR-Parrinello模拟的有限元方法相结合，以及自由能和其他热力学参数的普遍行为的有限尺寸标度，以了解大气自由基在气液界面上的调节和反应。该项目的结果将有助于我们更好地理解自由基调节和吸收的贡献，从而产生更有效的污染控制策略，以及改善空气质量，这些污染物的化学成分与大气自由基高度耦合。这个多学科项目将把化学系、地球科学系和大气科学系的本科生和研究生带入研究环境。此外，该项目将促进和支持普渡大学化学物理项目招收少数族裔和代表性不足的研究生的更广泛努力。

The Environmental Chemical Sciences Program in the Chemistry Division at the National Science Foundation supports the research of Professors Joseph S. Francisco and Sabre Kais both from Purdue University who will examine how free radicals contribute to numerous significant chemical processes in the atmosphere. Aerosols and cloud droplets play an important role in both the removal and the conversion of gases in the atmosphere. The interactions between gas-phase species on liquid surfaces are central to understanding chemistry at these interfaces. The overall goal of this award is to provide a theoretical framework, based on first principles including classical and ab initio molecular dynamics (MD) simulations, density functional theory combined with finite element methods for Car-Parrinello simulations, and finite size scaling for universal behavior of free energies and other thermodynamic quantities to understand how atmospheric free radicals accommodate and react at the gas-liquid interface.Results of this project will help improve our understanding of the contribution to radical accommodation and uptake leading to more effective pollution control strategies as well as the improvement in air quality for pollutants whose chemistry is highly coupled to atmospheric free radicals. This multidisciplinary project will bring both undergraduate and graduate students from the departments of Chemistry and Earth and Atmospheric Sciences into the research environment. Moreover, this project will promote and support broader efforts to recruit minority and underrepresented graduate students to the chemical physics program at Purdue University.