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，开发高压下苯燃烧的详细动力学模型，并开发新的和鲁棒的动力学模型方法。 研究内容包括：用量子力学方法计算芳烃氧化中间产物的热化学性质，研究单环芳烃氧化反应的势能面和反应途径;用Rice-Ramsperger-Kassel-Marcus（RRKM）方法分析反应途径，计算苯氧化反应的单分子和化学活化反应的温度和压力依赖性;详细的动力学建模研究;和系统优化的动力学模型，使用解决方案映射技术。该教育计划是一个整体的一部分，机构范围内的本科教育改革，包括引进小型，精心制定的研究和设计项目到一个大三热动力学课程，涵盖主题在暖通空调和燃烧;实验一个新的课程，介绍了选定的化学主题，以有效的方式，以机械工程的学生，他们的兴趣是跨学科的，包括新兴领域，如污染防治，生物力学和材料;并达到当地地区，包括市中心，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.