Excellence in Research: A Computational Study of the Gas-Phase Reactions of Simple Epoxides and their Radicals

卓越的研究：简单环氧化物及其自由基的气相反应的计算研究

• 批准号: 2200420
• 负责人: Kathleen Morgan
• 金额: $ 30.88万
• 依托单位: Xavier University of Louisiana
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-06-15 至 2025-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2200420&HistoricalAwards=false
• 关键词: Excellence; Research; Computational; Study; Gas

With this award, the Chemical Structure, Dynamics, and Mechanisms-B program is supporting Professor Kathleen Morgan and her students at Xavier University of Louisiana to study the chemistry of epoxides, a type of volatile organic compound which is commonly found in the atmosphere. Increasingly, citizens are recognizing the potential dangers of industrial plants that produce and store hazardous chemicals, and one major concern is the release of volatile organic compounds (VOC) into the air they breathe. This study is concerned with the 'epoxide' class of compounds. Ethylene oxide and propene oxide are common commodity chemicals of the epoxide family with a variety of important commercial purposes but they are also carcinogenic. Understanding the fate of these and related VOC in the atmosphere, through knowledge of likely decomposition mechanisms and rates, is critical. The proposed computational modeling study seeks to extend our understanding of the degradation reactions, and has the potential to suggest new reactions that can remediate pollutants. The study is designed for full participation by undergraduate research students from Xavier University of Louisiana, a primarily undergraduate and Historically Black College or University (HBCU), where the majority of students are African American women, and science majors. The computational analyses provide excellent training experiences for undergraduates that will prepare them for graduate studies and careers in STEM (science, technology, engineering and mathematics) fields. This study will also enable students to connect basic science research to the real-world problems that underlie this project. The proposed computational study is concerned with gas-phase radical reactions of simple epoxides. Epoxides of interest include ethylene oxide, propene oxide, cis- and trans-2-butene oxide, 2-methylpropene oxide, and epifluorohydrin. Three types of calculations, using commercially-available software, will be considered to explore the influence of substituents on epoxide reactivity: (1) epoxide bond dissociation energies; (2) degradation of parent epoxides and/or their radical counterparts; and (3) addition reactions of hydroxyl radical and other radical species to epoxides. Together, these calculations will provide insight into the behavior of epoxides in the gas phase, and the effects of substituents on epoxide reactivity and decomposition products. Through this project, the detailed training program for undergraduate minority students is expected to make an important contribution to the development of a diverse workforce for the nation.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.

有了这个奖项，化学结构、动力学和机理- b项目将支持路易斯安那州泽维尔大学的凯瑟琳·摩根教授和她的学生研究环氧化物的化学性质，环氧化物是一种常见于大气中的挥发性有机化合物。越来越多的公民认识到生产和储存危险化学品的工厂的潜在危险，其中一个主要的担忧是挥发性有机化合物（VOC）释放到他们呼吸的空气中。这项研究涉及“环氧化物”类化合物。环氧乙烷和环氧丙烯是环氧化物家族中常见的商品化学品，具有多种重要的商业用途，但它们也具有致癌性。通过了解可能的分解机制和速率，了解这些和相关VOC在大气中的命运是至关重要的。提出的计算模型研究旨在扩展我们对降解反应的理解，并有可能提出可以修复污染物的新反应。这项研究是为来自路易斯安那州泽维尔大学（Xavier University of Louisiana）的本科生和历史上的黑人学院或大学（HBCU）的本科生充分参与而设计的，其中大多数学生是非洲裔美国女性和理科生。计算分析为本科生提供了优秀的培训经验，为他们在STEM（科学、技术、工程和数学）领域的研究生学习和职业生涯做好准备。这项研究还将使学生将基础科学研究与该项目背后的现实问题联系起来。提出的计算研究涉及简单环氧化物的气相自由基反应。环氧化物包括环氧乙烷、环氧丙烷、顺式和反式2-丁烯氧化物、2-甲基环氧丙烷和环氧氟丙烷。三种类型的计算，使用商业软件，将考虑探索取代基对环氧化物反应性的影响：(1)环氧化物键离解能；(2)母体环氧化物和/或其自由基对应物的降解；(3)羟基自由基和其他自由基对环氧化物的加成反应。总之，这些计算将提供深入了解环氧化物在气相中的行为，以及取代基对环氧化物反应性和分解产物的影响。通过这个项目，少数民族大学生的详细培训计划有望为国家多元化劳动力的发展做出重要贡献。该奖项反映了美国国家科学基金会的法定使命，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。