Computational Simulation of the Atmospheric Chemistry of Alkanes

烷烃大气化学的计算模拟

• 批准号: 0422546
• 负责人: Robert Griffin
• 金额: $ 26.81万
• 依托单位: University of New Hampshire
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-09-01 至 2008-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0422546&HistoricalAwards=false
• 关键词: Computational; Simulation; Atmospheric; Chemistry; Alkanes

A mechanism for the detailed atmospheric oxidation pathways of alkanes will be developed based on kinetic and mechanistic data determined from carefully designed laboratory chamber studies. Estimates of partitioning of product species between the gas and condensed phases will be made using an existing numerical module. The numerical predictions will be compared with the chamber studies to test parameters that must necessarily be estimated in the numerical modeling exercises. Once a satisfactory numerical mechanism has been developed, appropriate simplifications will be made to allow it to be implemented within a three-dimensional modeling framework. The latter will be applied to a number of real world situations including the South Coast Air Basin (SoCAB) in southern California, New England, the San Joaquin Valley, and St. Louis. A particular aspect of these simulations will be the ability of the model to reproduce the observed levels of secondary organic aerosol (SOA) generated. In each case a number of simulations will be generated to evaluate the hydrocarbon lumping schemes utilized, the impacts of alkane chemistry on SOA formation, and the specific molecular species present in the aerosol phase. Sensitivity to environmental variables such as temperature and humidity will also be examined. It is envisioned that the numerical modeling product of this research can also be used to help design future laboratory studies. This work will lead to improved numerical representations of atmospheric chemical processes which will eventually contribute to better predictions of the impacts of chemical species on air quality. Through better mechanistic understanding of atmospheric chemical processes, more reliable control strategies are possible. Educational aspects of this project include research experiences for undergraduate students and involvement of a female research scientist.

将根据精心设计的实验室实验室研究确定的动力学和力学数据，开发烷烃在大气中氧化的详细途径的机理。产品种类在气体和凝聚相之间的分配的估计将使用现有的数值模块进行。数值预测将与室内研究进行比较，以检验在数值模拟练习中必须估计的参数。一旦开发出令人满意的数值机制，将进行适当的简化，使其能够在三维建模框架内实施。后者将应用于许多现实世界的情况，包括加利福尼亚州南部的南海岸空气盆地(SoCAB)、新英格兰、圣华金山谷和圣路易斯。这些模拟的一个特殊方面将是该模型再现观测到的二次有机气溶胶(SOA)水平的能力。在每种情况下，都将产生许多模拟，以评估所采用的碳氢化合物集中方案、烷烃化学对SOA形成的影响以及气溶胶相中存在的特定分子物种。还将检查对温度和湿度等环境变量的敏感度。可以预见，这项研究的数值模拟产品也可以用来帮助设计未来的实验室研究。这项工作将改进大气化学过程的数值表示，最终将有助于更好地预测化学物质对空气质量的影响。通过更好地从机理上理解大气化学过程，更可靠的控制策略是可能的。该项目的教育方面包括本科生的研究经验和一名女性研究科学家的参与。