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George Shields教授得到了化学部环境化学科学项目和大气与地球空间科学部大气化学项目的支持。该项目的目标是检查大气中分子复合物的特性。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，因为它们对于粒子以及云的形成至关重要。目前尚不清楚云开始形成的机制。本科生进行多年的研究并获得化学建模经验。该团队包括女学生和来自代表性不足的少数族裔的学生。博士后助理参与本科生的研究和指导。希尔兹教授与本科生研究小组（称为 MERCURY）的研究人员有着长期的合作关系。从历史上看，这些群体中约有一半的本科生进入了研究生院。量子化学计算确定了分子簇的最小能量结构、形成的热力学和相对丰度。作为中性和离子云凝聚核的簇含有酸、碱和水。所考虑的酸是硫酸、甲酸和氨基酸。碱包括氨和胺。这项工作将用于配置采样的遗传算法与高效的高级量子化学方法结合起来，迄今为止，对于这种规模的系统来说，这些方法的计算成本很高。将计算出的团簇形成热力学趋势与实验成核率进行比较。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力优点和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

The Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY): Twenty Years of Exceptional Success Supporting Undergraduate Research and Inclusive Excellence

本科计算化学分子教育与研究联盟 (MERCURY)：二十年来支持本科生研究和包容性卓越的卓越成功

DOI：
10.18833/spur/3/2/1
发表时间：
2020
期刊：
Scholarship and Practice of Undergraduate Research
影响因子：
0
作者：
Shields, George
通讯作者：
Shields, George

Amino Acids Compete with Ammonia in Sulfuric Acid-Based Atmospheric Aerosol Prenucleation: The Case of Glycine and Serine

DOI：
10.1021/acs.jpca.2c03539
发表时间：
2022-07-27
期刊：
JOURNAL OF PHYSICAL CHEMISTRY A
影响因子：
2.9
作者：
Bready, Conor J.;Vanovac, Sara;Shields, George C.
通讯作者：
Shields, George C.

Catalytic activity of water molecules in gas‐phase glycine dimerization

DOI：
10.1002/qua.26469
发表时间：
2020-10
期刊：
International Journal of Quantum Chemistry
影响因子：
2.2
作者：
Ariel Gale;T. Odbadrakh;G. Shields
通讯作者：
Ariel Gale;T. Odbadrakh;G. Shields

Maintaining a high degree of research productivity at a predominately undergraduate institution as your career advances

随着您的职业发展，在以本科为主的机构中保持高水平的研究生产力

DOI：
10.1002/qua.26370
发表时间：
2020
期刊：
International Journal of Quantum Chemistry
影响因子：
2.2
作者：
Shields, George C.;Feller, Scott E.
通讯作者：
Feller, Scott E.

AmberTools.

DOI：
10.1021/acs.jcim.3c01153
发表时间：
2023-10-23
期刊：
JOURNAL OF CHEMICAL INFORMATION AND MODELING
影响因子：
5.6
作者：
Case, David A.;Aktulga, Hasan Metin;Belfon, Kellon;Cerutti, David S.;Cisneros, G. Andres;Cruzeiro, Vinicus Wilian D.;Forouzesh, Negin;Giese, Timothy J.;Gotz, Andreas W.;Gohlke, Holger;Izadi, Saeed;Kasavajhala, Koushik;Kaymak, Mehmet C.;King, Edward;Kurtzman, Tom;Lee, Tai-Sung;Li, Pengfei;Liu, Jian;Luchko, Tyler;Luo, Ray;Manathunga, Madushanka;Machado, Matias R.;Nguyen, Hai Minh;O'Hearn, Kurt A.;Onufriev, Alexey V.;Pan, Feng;Pantano, Sergio;Qi, Ruxi;Rahnamoun, Ali;Risheh, Ali;Schott-Verdugo, Stephan;Shajan, Akhil;Swails, Jason;Wang, Junmei;Wei, Haixin;Wu, Xiongwu;Wu, Yongxian;Zhang, Shi;Zhao, Shiji;Zhu, Qiang;Cheatham, I. I. I. Thomas E.;Roe, Daniel R.;Roitberg, Adrian;Simmerling, Carlos;York, Darrin M.;Nagan, Maria C.;Merz, Jr Kenneth M.
通讯作者：
Merz, Jr Kenneth M.