CDI-Type I: Collaborative Research: Development of computational algorithms and analysis tools for molecular-level understanding of complex atmospheric nucleation processes

CDI-I 型：合作研究：开发计算算法和分析工具，以在分子水平上理解复杂的大气成核过程

• 批准号: 1051396
• 负责人: Joern Ilja Siepmann
• 金额: $ 53万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-15 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1051396&HistoricalAwards=false
• 关键词: CDI; Type; Collaborative; Research; Development

Newly formed atmospheric aerosol particles exert a considerable impact on global climate by affecting the Earth's radiation balance. Nucleation plays a pivotal role in the formation of these particles. Understanding how particles nucleate in a multi-component gas mixture has important implications not only for climate and weather but also wide-ranging technological applications including gas separations, pollution control, and nanotechnology. Atmospheric nucleation involves multi-scale processes ranging from proton transfer to molecular condensation and evaporation events and culminating in the rare formation of the critical nucleus. The goals of this project are (i) to develop computational algorithms and analysis tools for efficient investigations of multi-component gas-to-particle nucleation processes, (ii) to elucidate atmospherically relevant nucleation processes and to validate the rate predictions through strategically selected laboratory experiments measuring cluster size and mass distributions at the sub-3 nm scale, and (iii) to deploy a freely-available cyber-tool that transforms data to knowledge by enabling large-scale modelers and experimental researchers to harvest predicted atmospheric nucleation rates and learn about mechanisms, by providing a general framework to visualize and analyze the abundance of digital data generated by particle-based simulations for any type of gas-to-particles nucleation process, and by being an aid for teaching about nucleation.The project impacts our understanding of atmospheric nucleation pathways and sheds light on how quantitative modeling of the nucleation kinetics affects global climate models and impacts the ability to influence atmospheric nucleation. Driven by the partnership of researchers from different fields, diverse academic institutions, and international collaborators, the education, training, and mentoring of undergraduate and graduate students is advanced in a unique way that broadens participation. Knowledge gained from this project infuses the excitement of discovery in courses and laboratories taught by the team members. Outreach activities to junior high schools and science museums allow a broader community to learn about atmospheric nucleation.This is a Cyber-Enabled Discovery and Innovation Program award and is co-funded by the Division of Chemistry, the Division of Civil, Mechanical & Manufacturing Innovation, the Office of International Science & Engineering, and the Experimental Program to Stimulate Competitive Research.

新形成的大气气溶胶颗粒通过影响地球的辐射平衡对全球气候产生了相当大的影响。 成核在这些颗粒的形成中起关键作用。 了解多组分气体混合物中的颗粒如何对气候和天气有重要意义，而且还具有重要的影响，还具有广泛的技术应用，包括气体分离，污染控制和纳米技术。 大气成核涉及从质子转移到分子凝结和蒸发事件的多尺度过程，并在临界核的罕见形成中达到顶点。 该项目的目标是（i）开发计算算法和分析工具，以有效地研究多组分气体对粒子粒子成核过程，（ii），以阐明大气与大气相关的成核过程，并通过在战略上选择的实验性实验来验证速率预测，以衡量群集的大小和质量分布，以衡量群集的大小和质量分布，以使群集和质量分布量，以下是3 nm-3 nm级别，（III II II II II II II II II II II II II II II II II II II II II II II II II II II II II）通过使大规模建模者和实验研究人员能够通过提供一个通用框架来可视化和分析基于粒子模拟生成的数字数据的丰富性，从而对任何类型的零件成核的构成，将数据转换为知识，并通过提供一般框架来收集大气的大气成核率并了解机制。成核动力学的定量建模会影响全球气候模型，并影响影响大气成核的能力。 在来自不同领域，多样化学术机构以及国际合作者的研究人员的合作伙伴关系的驱动下，本科和研究生的教育，培训和指导以扩大参与的独特方式提高。 从该项目中获得的知识注入了团队成员教授的课程和实验室中发现的兴奋。 向初中和科学博物馆举办的外展活动使更广泛的社区可以了解大气成核。这是一个支持网络的发现与创新计划奖，并由化学，国际科学与工程办公室，国际科学与工程办公室以及实验性启发有能力研究的实验研究计划，由化学，民用，机械和制造创新部共同提供。