RUI: Thermodynamics of Secondary Aerosol Formation: The Role of Binary and Ternary Nucleation

RUI：二次气溶胶形成的热力学：二元和三元成核的作用

• 批准号: 1213521
• 负责人: George Shields
• 金额: $ 31.5万
• 依托单位: Bucknell University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-15 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1213521&HistoricalAwards=false
• 关键词: RUI; Thermodynamics; Secondary; Aerosol; Formation

The Environmental Chemical Sciences Program in the Chemistry Division at the National Science Foundation supports the research of Professor George C. Shields at Bucknell University for an NSF-RUI program to support four undergraduates in a summer research experience for three summers and a postdoctoral research associate for three years. In an effort to understand the initial stages of secondary aerosol formation, the proposed research will study the most important binary system in the atmosphere, H2SO4-H2O. Combining molecular dynamics sampling and high level quantum chemical methods, the minimum energy structures and the thermodynamics of formation of small molecular clusters will be determined. The critical cluster size and abundance of the clusters will be calculated for conditions relevant to the atmosphere. As the binary H2SO4-H2O itself is not sufficient to explain aerosol formation rates in the atmosphere, the same methodology will be applied to the ternary H2SO4-ammonia-H2O, H2SO4-amine-H2O, and H2SO4-ammonia-amine-H2O systems, which have been shown to enhance the formation of aerosols. The calculated trends in thermodynamics of cluster formation will be compared with nucleation rates provided by the principle investigator's experimental collaborator. A significant number of undergraduates, including women students and minorities, will have the opportunity to work side-by-side with the principle investigator on meaningful research projects in a highly mentored environment. Students will receive and benefit from intensive training in computational chemistry, and from this experience will develop skill sets and understanding of the research process that will serve them well in their scientific careers. A postdoctoral associate will learn how to develop a meaningful and productive research program with undergraduate research students and as the only computational chemist in the department, Professor Shields will expand the exposure and scope of research and collaborative opportunities for students and faculty in the department.

国家科学基金会化学部的环境化学科学计划支持Bucknell University的George C. Shields教授的研究NSF-RUI计划，以在三个夏季的夏季研究经验中为四名本科生提供支持三年的夏季研究经验。为了了解次生气溶胶形成的初始阶段，拟议的研究将研究大气中最重要的二元系统H2SO4-H2O。将确定分子动力学采样和高量子化学方法，将确定最小能量结构和小分子簇形成的热力学。对于与大气相关的条件，将计算簇的临界簇大小和丰度。由于二进制H2SO4-H2O本身不足以解释大气中的气溶胶形成速率，因此将同样的方法应用于三元H2SO4- ammonia-H2O，H2SO4-AMINE-H2O和H2SO4-AMINE-H2O和H2SO4-氨基胺 - 氨基胺 - 氨基-H2O系统，这些系统已显示出可以增强气溶剂的形成。将簇形成热力学的计算趋势与原则研究者实验合作者提供的成核率进行比较。包括女学生和少数群体在内的大量大学生将有机会与高度受过指导的环境中有意义的研究项目并排合作。学生将获得并受益于计算化学的深入培训，从这一经验中，将发展技能和对研究过程的理解，从而在其科学职业中为他们提供良好的服务。博士后合伙人将学习如何与本科生研究专业的学生一起制定有意义的生产研究计划，作为该系唯一的计算化学家，Shields教授将扩大研究和协作范围以及该系学生和教职员工的范围和范围。