Collaborative Research: Kinetics and Quantitative Spectroscopy for Redox Chemistry of Atmospheric Mercury

在化学系环境化学科学（ECS）项目的支持下，密西西比州立大学的Chuji Wang和州立大学纽约环境科学与林业学院的西奥多Dibble将锡拉丘兹的光谱学和计算化学的联合收割机尖端工具结合起来，测量溴化汞（HgBr）与各种大气自由基、臭氧、和挥发性有机化合物。这里确定的机制和速率系数将是有价值的大气模型，以改善他们的分析汞化学在本地到全球尺度。拟议研究的社会效益在于减少汞对人类和环境健康的影响。这项研究的其他预期更广泛的影响包括现代光谱学和计算化学未来研究人员的培训;通过在课堂教学中开发学习模块和与当地高中生的互动来促进科学教育;通过各种当地科学活动公众参与科学和技术;以及从HBCU招募的本科生的培训。外展活动计划，并涉及不同的当地社区在密西西比和纽约。Chuji王在密西西比州立大学和西奥多迪布尔在纽约州立大学环境科学与林业学院在锡拉丘兹的合作团队将利用多种光谱技术，包括腔衰荡光谱（CRDS）在一个特殊的，设计的流动反应器，以确定作为温度和压力的函数的速率系数。将通过CRDS测量反应产物的绝对浓度和UV光谱。计算化学将用于指导实验和优化实验条件;实验将有助于验证和验证计算光谱。计算动力学和量子化学将用于研究以前未研究的副反应，并将实验结果扩展到整个大气条件范围。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

WIth support of the Environmental Chemical Sciences (ECS) Program in the Division of Chemistry, Chuji Wang at Mississippi State University and Theodore Dibble at the State University of New York College of Environmental Science and Forestry in Syracuse will combine cutting-edge tools of spectroscopy and computational chemistry to measure rate constants of several key reactions of mercury bromide (HgBr) with various atmospheric free radicals, ozone, and volatile organic compounds. The mechanisms and rate coefficients determined here will be valuable for atmospheric modelers to improve their analyses of mercury chemistry at local to global scales. The societal benefit of the proposed research lies in reducing the impact of mercury on human and environmental health. Additional anticipated broader impacts of this research include the training of future researchers in modern spectroscopy and computational chemistry; advancements in science education via the development of learning modules in classroom teaching and interactions with local high school students; public engagement with science and technology via various local science activities; and the training of undergraduate students recruited from an HBCU. Outreach activities are planned and involve diverse local communities in both Mississippi and New York.The collaborative team of Chuji Wang at Mississippi State University and Theodore Dibble at the State University of New York College of Environmental Science and Forestry in Syracuse will utilize multiple spectroscopic techniques including cavity ringdown spectroscopy (CRDS) in a specially-designed flow reactor to determine rate coefficients as a function of temperature and pressure. Absolute concentrations and UV spectra of reaction products will be measured via CRDS. Computational chemistry will be used to guide experiments and optimize experimental conditions; and experiments will help validate and verify computed spectra. Computational kinetics and quantum chemistry will be used to investigate previously unstudied side reactions and to extend experimental results to the full range of atmospheric conditions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.