Radical Chemistry on Cloud and Aerosol Surfaces

云和气溶胶表面的自由基化学

• 批准号: 1500217
• 负责人: Joseph Francisco
• 金额: $ 26.73万
• 依托单位: University of Nebraska-Lincoln
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1500217&HistoricalAwards=false
• 关键词: Radical; Chemistry; Cloud; Aerosol; Surfaces

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.

美国国家科学基金会化学部的环境化学科学项目支持来自普渡大学的Joseph S. Francisco和Sabre Kais教授的研究，他们将研究自由基如何影响大气中许多重要的化学过程。气溶胶和云滴在大气中气体的去除和转化中起着重要的作用。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，基于包括经典和从头算分子动力学（MD）模拟在内的第一性原理，密度泛函数理论结合Car-Parrinello模拟的有限元方法，以及自由能和其他热力学量的普遍行为的有限尺寸缩放，以了解大气自由基如何在气液界面容纳和反应。该项目的结果将有助于提高我们对自由基调节和吸收的贡献的理解，从而导致更有效的污染控制策略，以及改善化学与大气自由基高度耦合的污染物的空气质量。这个多学科项目将吸引化学系和地球与大气科学系的本科生和研究生进入研究环境。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。