Measured Organic Particle Types with Molecular Modeling of their Volatility and Uptake Properties

通过对其挥发性和吸收特性进行分子建模来测量有机颗粒类型

• 批准号: 0904203
• 负责人: Lynn Russell
• 金额: $ 53.95万
• 依托单位: University of California-San Diego Scripps Inst of Oceanography
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2012-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0904203&HistoricalAwards=false
• 关键词: Measured; Organic; Particle; Types; Molecular

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).This research presents a combined measurement, analysis, and modeling approach that addresses these uncertainties in three related tasks. The Principal Investigator (PI) will: (1) collect and analyze organic aerosols generated in smog chambers for functional group composition and morphology (including chemical distribution within individual particles) using Scanning Transmission X-ray Microscopy (STXM) and Fourier Transform Infrared Spectroscopy (FTIR), as a function of "age" (oxidant exposure); (2) analyze the morphology of our archive of approximately 1000 ambient particle spectra collected during eleven field campaigns in comparison to the smog chamber particles and other published particle types; and (3) identify the links between the observed organic compound types and morphologies via model simulations. For each type, the PI will also calculate the volatility and water uptake properties that these particles exhibit in atmospheric conditions. Given the wide range of atmospheric particle sizes of interest and the computational limitations of simulating individual molecules, the work will include "full particle" techniques for particles smaller than 20 nanometers and "slab" techniques for estimating parameters suitable for describing larger particles in atmospheric models.This project creates a set of training opportunities for two postdoctoral scholars and one graduate student who will participate in the scientific enterprise through engagement in experimental and computational methods. The work establishes a new collaboration among three U.S. academic institutions. In addition, the PI will involve students in summarizing our recent findings on aerosol behavior for a broader audience for posting on the "Outreach" web page maintained by the investigators.

该奖项是根据2009年的《美国回收与再投资法》（公法111-5）资助的。这项研究提出了一种合并的测量，分析和建模方法，该方法解决了三个相关任务中这些不确定性。 首席研究者（PI）将：（1）使用扫描传输X射线显微镜（STXM）和傅立叶变换红外光谱（FTIR）收集和分析烟雾腔中产生的有机气溶胶，用于功能组组合和形态（包括单个颗粒内的化学分布），作为“年龄”（氧化型）的功能（氧化型）； （2）与烟雾室颗粒和其他已发表的粒子类型相比，分析了在11个现场运动中收集的大约1000个环境粒子光谱的档案的形态； （3）通过模型模拟确定观察到的有机化合物类型和形态之间的联系。 对于每种类型，PI还将计算这些颗粒在大气条件下表现出的挥发性和水吸收特性。 考虑到感兴趣的大气粒径和模拟单个分子的计算限制的范围，该工作将包括针对小于20纳米的颗粒的“完整粒子”技术，以及用于估计适合描述大气模型中较大颗粒的参数的“平板”技术的“全板”技术，这些项目将通过这些项目进行培训和一组培训，并参与了一组培训，并参与了一组培训，该培训旨在参与培训，并参与了研究生的培训机会，该计划参与了培训，并参与了培训，该研究的参与者参与了培训，并参与了研究生的培训。计算方法。 这项工作在美国三个学术机构之间建立了新的合作。 此外，PI将涉及学生总结我们最近关于气雾行为的发现，以供更广泛的受众发布调查人员维护的“外展”网页上。