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

本项目的研究重点是了解变压力下芳烃燃烧的基本反应机理，建立苯在高压下燃烧的详细动力学模型，并开发新的、可靠的动力学模型方法。通过量子力学计算估算芳烃氧化过程中中间体的热化学性质，研究单环芳烃氧化过程中的势能面和反应途径；Rice-Ramsperger-Kassel-Marcus （RRKM）计算用于分析与苯氧化相关的单分子和化学活化反应的反应途径，并估计其温度和压力依赖性；详细的动力学建模研究；并利用解映射技术对动力学模型进行了系统优化。该教育计划是整个学院本科教育改革的一个组成部分，包括在三年级的热力学课程中引入小型的、精心制定的研究和设计项目，涵盖暖通空调和燃烧的主题；尝试一种新的课程，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；向当地，包括市中心，学校的孩子们伸出援手。

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.