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RUI: Thermodynamics of Nucleation: Atmospheric Aerosols from Acids, Bases, and Peptides

RUI：成核热力学：来自酸、碱和肽的大气气溶胶

基本信息

批准号：
1903871
负责人：
George Shields
金额：
$ 33.34万
依托单位：
Furman University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-09-01 至 2022-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1903871&HistoricalAwards=false
关键词：
RUI Thermodynamics Nucleation Atmospheric Aerosols

项目摘要

Professor George Shields of Furman University is supported by the Environmental Chemical Sciences Program of the Division of Chemistry and the Atmospheric Chemistry Program of the Division of Atmospheric and Geospace Sciences. The goal of the project is to examine properties of molecular complexes in the atmosphere. These molecules are formed from water molecules, sulfuric acid molecules, and other trace molecules. Such molecules are important because they are fundamental to how particles, and from these, clouds, form. The mechanism for the start of cloud formation is currently not well-understood. Undergraduate students carry out the research and gain experience in chemical modeling for several years. The team includes female students and students from underrepresented minorities. A post-doctoral associate participates in the research and the mentoring of the undergraduate students. Professor Shields has a long-standing collaboration with researchers working with undergraduate research groups, known as MERCURY. Historically, about half of the undergraduate students from these cohorts attend graduate school. The quantum chemical calculations determine the minimum energy structures, thermodynamics for formation, and relative abundance of molecular clusters. Clusters that serve as neutral and ionic cloud condensation nuclei contain acids, bases, and water. The acids considered are sulfuric acid, formic acid, and amino acids. The bases include ammonia and amines. The work combines a genetic algorithm for configurational sampling with efficient high-level quantum chemical methods that have been computationally expensive for systems of this size until now. The calculated trends in thermodynamics of cluster formation are compared with experimental nucleation rates.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

弗曼大学的乔治希尔兹教授得到了化学系环境化学科学项目和大气与地球空间科学系大气化学项目的支持。该项目的目标是研究大气中分子复合物的性质。这些分子由水分子、硫酸分子和其他微量分子形成。这些分子很重要，因为它们是粒子以及云形成的基础。云形成的开始机制目前还不清楚。本科生进行研究，并获得多年的化学建模经验。该小组包括女学生和代表性不足的少数民族学生。博士后助理参与研究和指导本科生。Shields教授与本科研究小组的研究人员有着长期的合作关系，被称为MERCURY。从历史上看，这些群体中大约有一半的本科生进入研究生院。量子化学计算确定了分子团簇的最低能量结构、形成热力学和相对丰度。充当中性和离子云凝结核的团簇含有酸、碱和水。所考虑的酸是硫酸、甲酸和氨基酸。碱包括氨和胺。这项工作结合了遗传算法的配置采样与高效的高层次的量子化学方法，一直计算昂贵的系统，这种规模到现在。该奖项反映了NSF的法定使命，并已被认为是值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估的支持。