AME 599 Combustion Chemistry and Physics
Day & Time: Tuesday 6:30 Ė 9:10 PM
Class number:† 36098 (on-campus) and 36398 (off-campus)
Instructor:†††††† Professor H. Wang
Office: Olin Hall 400C, 740-0499, firstname.lastname@example.org
Texts: †††††††††††† None
Reference Materials: †† S. W. Benson Thermochemical Kinetics, Second Edition, Wiley, New York, 1976.
††††††††††††††††††††††††††††††††††† C. F. Curtiss and R. B. Bird Molecular
Theory of Gases and Liquids, Wiley, New York,
††††††††††††††††††††††††††††††††††† Wiley; 2nd corrected printing, 1964.
††††††††††††††††††††††††††††††††††† Technical Papers and Review Articles
Supplemental Materials: Lecture notes
This course introduces the fundamental and application of combustion chemistry, and transport processes and properties in chemically reacting flows.† Topics of combustion chemistry include the explosion limits of hydrogen, explosion limits of hydrocarbons, cool flames, reaction mechanisms of hydrocarbon fuel combustion and pollutant formation, surface chemistry and catalytic combustion.† Theories and methods of thermochemical kinetics will be discussed, including Bensonís group additivity method, the basics of quantum chemistry calculation, transition state theory, Rice-Ramsperger-Kassel-Markus theory, and solution of the master equation of collision energy transfer.† Topics of transport theory and properties include the Chapman-Enskog theory and its applications for gaseous species, and particle transport in reacting flows.† Concepts and application of detailed kinetic modeling of laminar reacting flows will be introduced.† †
Week 1. Thermochemistry: enthalpy, entropy, Gibbs function, chemical equilibrium, the partition function.
Week 2. Methods for estimating thermochemical data: Bensonís group additivity method, semi-empirical and ab initio quantum chemistry methods, group correction, isodesmic and homodesmic reactions.
Week 3. Discussion of computer project 1: the Gaussian quantum chemistry code, thermochemical data estimation by group additivity and statistical thermodynamics, the JANAF table, NASA polynomials.
Week 4. Law of mass action, Arrhenius law, global and elementary reactions. Explosion limits of hydrogen. Mechanisms of hydrogen and carbon monoxide combustion.
Week 5. †Explosion limits of hydrocarbons, cool flames, reaction mechanisms of aliphatic and aromatic hydrocarbon combustion.
Week 6. Formation of air pollutants from combustion: nitrogen oxides, sulfur oxides, and soot (particulates).
Week 7. Plasma and plasma-assisted combustion.
Week 8. Gas-surface and surface reactions, principles of catalysis, catalytic combustion processes, the roles of diffusion and surface diffusion, transition-metal catalysts, novel catalysts, concept and application of short-contact time catalytic oxidation and dehydrogenation.
Week 9. Theoretical and experimental methods for estimating gas-surface and surface rate constants: heat of chemisorption, temperature programmed desorption, bond order conservation, Polanyi relationships, application of the Density Functional Theory.† Microkinetic development of surface reaction mechanism.
Week 10. Transition State Theory (TST), Thermochemical Kinetics TK-TST, partition function, potential energy surface (PES) and methods for estimating PES.
Week 11. Unimolecular reactions and the Lindemann mechanism.† Quantum-Rice-Ramsperger-Kassel and Rice-Ramsperger-Kassel-Markus theories and applications.† Parameterization of pressure fall-off.† Chemically activated reactions.
Week 12. The laminar premixed flame problem.† Diffusion and thermal diffusion.† Mixture-averaged and multicomponent transport formula.† The Lennard-Jones potential function.† The Chapman-Enskog theory and applications.
Week 13. The methods of sensitivity analysis and reaction mechanism optimization. Discussion of computer project 2: calculations of ignition delay and laminar flame speed for hydrogen and methane combustion using detailed reaction chemistry and fluid transport.†
Week 14. Transport theory of particles.† The Knudsen number.† Stokesí law.† The cunningham slip correction.† Recent gas-kinetic theory results.† Specular versus diffuse scattering.† Thermophoresis and thermophoretic velocity.
Week 15. Conservation equations of species, particles, and energy in two-phase reacting flows.† Soot formation: the method of moments, the sectional approach, and the stochastic method.