CAREER: Fundamental Chemistry of Combustion Intermediates: Cyclic Ethers

职业：燃烧中间体的基础化学：环醚

• 批准号: 2042646
• 负责人: Brandon Rotavera
• 金额: $ 50.99万
• 依托单位: University of Georgia Research Foundation Inc
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-02-01 至 2026-01-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2042646&HistoricalAwards=false
• 关键词: CAREER; Fundamental; Chemistry; Combustion; Intermediates

The U.S. Energy Information Agency predicts that portion of combustion-derived energy consumed by the transportation sector over the next several decades remains strikingly similar to that in 2020, with hydrocarbons and biofuels providing about ninety-seven per cent. Concurrent with other technologies, continued development of sustainable combustion systems for transportation is a high priority for the United States. Despite numerous advancements over the years, including drastic reductions in emissions and improvements in fuel economy, significant scientific challenges still remain on development of sustainable and low-carbon-intensive energy sources. Improvements in the efficiency of combustion systems is predicated on an understanding of chemical reactions that control ignition and pollutant formation and, moreover, the ability to predict such phenomena via computer modeling. However, fundamental understanding of hydrocarbon and biofuel chemistry becomes more complex in next-generation combustion systems that incorporate new strategies and operating conditions of temperature and pressure that differ from conventional systems. This project specifically focuses on cyclic ethers, which are a class of intermediates formed predominantly at low temperatures as found in modern combustion systems. To contribute to energy efficiency goals for next-generation combustion technologies, this CAREER project tightly integrates research, education, and outreach strategies to produce fundamental knowledge and instructional tools to advance the field of combustion chemistry. This project includes scientific training of Ph.D. students, undergraduate Student Veterans, and first-generation students. The research elements underpin several educational projects, including, among others, combustion science videos produced in collaboration with the Grady School of Journalism, wherein graduate and undergraduate students discuss their research and its broader impact to spur interest in combustion research. The primary research activities of the project involve combustion experiments on cyclic ethers using a high-pressure jet-stirred reactor and the development of new sub-mechanisms using Reaction Mechanism Generator, a leading open-source software for chemical kinetics modeling. The project specifically focuses on cyclic ether radical chemistry, the knowledge gap on the competition of between unimolecular ring-opening and bimolecular reaction with oxygen, and related impact on ignition and emissions predictions. The experiments utilize mass spectrometry and a state-of-the-art electronic absorption spectroscopy technique to measure isomer-resolved species profiles of products from combustion of the six cyclic ethers produced from n-pentane oxidation: 1,2-epoxypentane, 2,3-epoxypentane, 2-ethyloxetane, 2,4-dimethyloxetane, 2-methyltetrahydrofuran, and tetrahydropyran. The scientific impact of this research includes the development of new, fundamental understanding of chemical reactivity relevant to combustion, new cyclic ether sub-mechanisms, as well as improvements to the fidelity of existing chemical kinetics mechanisms, which enable the design and modeling of next-generation combustion systems.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.

美国能源信息局预测，在未来几十年中，运输部门消耗的燃烧能源的一部分与2020年的燃烧能源仍然非常相似，而碳氢化合物和生物燃料可提供约97％的百分百。与其他技术同时，持续开发可持续的运输系统是美国的重中之重。尽管多年来取得了许多进步，包括大幅减少排放和燃油经济性的改善，但仍在发展可持续和低碳密集型能源的巨大科学挑战。燃烧系统效率的提高基于对控制点火和污染物形成的化学反应的理解，此外，通过计算机建模预测这种现象的能力。但是，在下一代燃烧系统中，对碳氢化合物和生物燃料化学的基本了解变得更加复杂，这些系统结合了与常规系统不同的新策略和温度和压力的工作条件。该项目专门关注环状电子，这些循环醚是在现代燃烧系统中发现的一类主要在低温下形成的中间体。为了促进下一代燃烧技术的能源效率目标，该职业项目紧密整合了研究，教育和外展策略，以生成基本知识和教学工具，以推动燃烧化学领域。该项目包括博士学位的科学培训。学生，本科生退伍军人和第一代学生。研究元素是与格雷迪新闻学院合作制作的几个教育项目的基础，其中包括燃烧科学视频，其中研究生和本科生讨论了他们的研究及其对刺激燃烧研究的更广泛影响。该项目的主要研究活动涉及使用高压喷气反应器对环状电子的燃烧实验，以及使用反应机制生成器的新型亚机制的开发，这是一种用于化学动力学建模的领先的开源软件。该项目特别着眼于环节自由基化学，关于单分子环和双分子反应与氧的竞争的知识差距，以及对点火和排放预测的相关影响。 The experiments utilize mass spectrometry and a state-of-the-art electronic absorption spectroscopy technique to measure isomer-resolved species profiles of products from combustion of the six cyclic ethers produced from n-pentane oxidation: 1,2-epoxypentane, 2,3-epoxypentane, 2-ethyloxetane, 2,4-dimethyloxetane, 2-甲基四氢呋喃和四氢呋喃。这项研究的科学影响包括对与燃烧相关的化学反应性，新的环节基础机制相关的新的，基本的理解，以及改善现有化学动力学机制的忠诚度，以设计和建模，从而实现了下一代燃烧系统的设计和建模，这反映了NSF的构建范围和范围的构建范围。审查标准。

项目成果

Reaction mechanisms of alkyloxiranes for combustion modeling

• DOI: 10.1016/j.combustflame.2023.112753
• 发表时间: 2023-04-04
• 期刊: COMBUSTION AND FLAME
• 影响因子: 4.4
• 作者: Dewey, Nicholas S.;Rotavera, Brandon
• 通讯作者: Rotavera, Brandon