CAREER: Integrated Study of Benzene Combustion by Quantum Mechanical Calculation, Detailed Kinetic Modeling, and Optimization

该项目的研究重点是了解变压下芳烃燃烧的基本反应机理，开发详细的高压下苯燃烧动力学模型，以及开发新的和稳健的动力学模型方法。这些研究包括量子力学计算，以估计芳烃氧化中间物种的热化学性质，并研究单环芳烃氧化所涉及的势能面和反应路径；赖斯-拉姆斯佩格-卡塞尔-马库斯(RRKM)计算，以分析反应路径，并估计与苯氧化相关的单分子和化学激活反应的温度和压力相关性；详细的动力学建模研究；以及使用溶液映射技术系统地优化动力学模型。教育计划是整个学院本科教育改革的组成部分，包括在大三年级的热力学课程中引入小的、精心设计的研究和设计项目，该课程涵盖暖通空调和燃烧等主题；试验新课程，以有效的方式向机械工程专业的学生介绍选定的化学主题，这些学生的兴趣是跨学科的，包括污染预防、生物力学和材料等新兴领域；并接触到当地地区，包括市中心的学童。

The research emphases of this program are understanding of the fundamental reaction mechanism of aromatics combustion under variable pressures, developing detailed kinetic models of benzene combustion at high pressures, and developing new and robust approaches to kinetic models. The studies consist of quantum- mechanical calculations to estimate thermochemical properties of intermediate species in aromatics oxidation and to study potential-energy surfaces and reaction pathways involved in one-ring aromatics oxidation; Rice-Ramsperger-Kassel-Marcus (RRKM) calculations to analyze reaction pathways and estimate the temperature and pressure dependence of unimolecular and chemically activated reactions relevant to benzene oxidation; detailed kinetic modeling studies; and systematic optimization of a kinetic model using solution mapping techniques.The education program is an integral part of an institution-wide reform of undergraduate education and includes introducing small, well-formulated research and design projects into a junior-year thermo- dynamics course that cover topics in HVAC and combustion; experimenting with a new curriculum that introduces selected chemistry topics in an effective manner to mechanical-engineering students whose interest are cross-disciplinary, including emerging areas such as pollution prevention, biomechanics, and materials; and reaching out to local-area, including inner-city, school children.