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.
