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相当大的影响。 成核作用在这些颗粒的形成中起着关键作用。 了解颗粒如何在多组分气体混合物中成核不仅对气候和天气具有重要意义，而且对气体分离、污染控制和纳米技术等广泛的技术应用也具有重要意义。 大气成核涉及多尺度过程，从质子转移到分子凝聚和蒸发事件，最终导致临界核的罕见形成。 该项目的目标是（i）开发计算算法和分析工具，以有效研究多组分气体到粒子的成核过程，（ii）阐明与大气相关的成核过程，并通过战略选择的实验室验证速率预测实验测量亚 3 纳米尺度的星团大小和质量分布，以及 (iii) 部署免费的网络工具，通过使大型建模者和实验研究人员能够获取预测的大气成核率，将数据转化为知识通过提供一个通用框架来可视化和分析任何类型的气体到粒子成核过程的基于粒子的模拟生成的大量数字数据，并作为成核教学的辅助工具，了解机制。该项目的影响我们对大气成核路径的理解，揭示了成核动力学的定量模型如何影响全球气候模型以及影响大气成核的能力。 在来自不同领域的研究人员、不同学术机构和国际合作者的合作推动下，本科生和研究生的教育、培训和指导以一种扩大参与的独特方式得到推进。 从该项目中获得的知识在团队成员教授的课程和实验室中注入了发现的兴奋感。 初中和科学博物馆的外展活动让更广泛的社区能够了解大气成核。这是一个网络驱动的发现和创新计划奖项，由化学司、土木、机械和制造创新司共同资助、国际科学与工程办公室以及刺激竞争性研究的实验计划。