Combustion Theory
Lecturer: Professor Norbert Peters, RWTH-Aachen, Germany
Course Length: 15 hours
Objective: The aim of this fifteen-hour course is to provide graduate students involved in combustion research with the required fundamental knowledge in laminar and turbulent combustion. The nine lectures in laminar combustion will mainly be on flame theory, including premixed and diffusion flame structure as well as flammability limits. The six lectures in turbulent combustion will cover the different regimes in premixed combustion including a common expression for the turbulent burning velocity, as well as the flamelet concept and its applications for nonpremixed turbulent combustion.
Course Outline:
| Hour 1: | Thermodynamics of combustion systems |
| Hour 2: | Adiabatic flame temperature and chemical equilibrium |
| Hour 3: | Fluid dynamics and balance equations for reacting flows |
| Hour 4: | Laminar premixed flames: The laminar burning velocity |
| Hour 5: | The thermal flame theory |
| Hour 6: | The asymptotic structure of a 4-step premixed methane flame |
| Hour 7: | Flame extinction and flammability limits |
| Hour 8: | Laminar diffusion flames: diffusion flamelet theory |
| Hour 9: | Laminar diffusion flame configurations |
| Hour 10: | Turbulent combustion: The state of the art |
| Hour 11: | Premixed turbulent combustion: The regime diagram |
| Hour 12: | The level set approach for turbulent premixed combustion |
| Hour 13: | The turbulent burning velocity |
| Hour 14: | Nonpremixed turbulent combustion: The flamelet concept |
| Hour 15: | Applications in jet flames, gas turbines and compression ignition engines |
Combustion Chemistry: Chemical Kinetics and Kinetic Modeling
Lecturer: Dr. Charles K. Westbrook, Lawrence Livermore National Laboratory
Course length: 6 hours
Objective: Students will understand the role that chemical kinetic modeling plays in practical combustion processes. They will be able to interpret laboratory and applied combustor experiments in kinetic terms, and they will understand how detailed kinetic reaction mechanisms can be used to work with experimental analysts to explain kinetic phenomena. Students will receive current, state-of-the-art kinetic mechanisms and understand how they can be used to examine and predict kinetic processes in a wide range of kinetic environments.
Course Outline:
| Fundamentals of reaction mechanisms: |
| Hour 1: | Basic concepts of chemical kinetics |
| Chain propagation, branching, termination | |
| What are the chain carriers in combustion? | |
| Hour 2: | Hierarchical picture of hydrocarbon kinetics |
| Fundamental H2/O2 mechnamism | |
| H + O2 → O + OH vs. H + O2 + M → HO2 + M | |
| Examples of how this affects practical systems | |
| Current state of H2/O2 mechanisms | |
| Hour 3: | Hydrocarbon mechanisms |
| CH4, C2H6, CH3OH | |
| Extensions to large hydrocarbons | |
| Primary reference fuels | |
| Procedures for mechanism development and validation: | |
| shock tubes, rapid compression machines, stirred reactors, laminar flames |
| Kinetic modeling analyses of practical systems: |
| Hour 4: | Flame and ignition inhibition and inhibitors |
| Flame quenching | |
| Hour 5: | Kinetics of engine knock and low temperature kinetics |
| Hour 6: | Non-hydrocarbon systems |
| NOx, organophosphates, halogens, sulfur |
Combustion Chemistry: Ab Initio Theoretical Chemical Kinetics
Lecturer: Dr. Stephen J. Klippenstein, Argonne National Laboratory
Course length: 9 hours
Objective: To introduce the student to the current state of the art in theoretical elementary reaction kinetics. The overall focus of the course will be on a survey of the ab initio transition-state-theory-based master equation approach. This approach will be illustrated with sample applications to a variety of problems in combustion kinetics. To begin, the foundations of transition state theory and ab initio electronic structure theory will be reviewed. The procedures for implementing ab initio transition state theory will then be illustrated for various classes of reactions. Finally, the master equation approach to predicting the pressure dependence of the kinetics will be summarized.
Course Outline:
| Hour 1: | Transition State Theory (TST) |
| Dynamical Derivation | |
| Variational Principle and Dividing Surfaces | |
| Canonical Partition Function | |
| Density of States | |
| Hour 2: | Introduction to Electronic Structure Theory |
| Hartree-Fock (HF) | |
| Second-Order Moller Plesset Perturbation Theory (MP2) | |
| Coupled Cluster Theory (CCSD(T)) | |
| Basis Sets | |
| High Level Schemes | |
| Density Functional Theory | |
| Hour 3: | Multi-Reference Electronic Structure Theory |
| Complete Active Space (CAS) Wavefunction | |
| Second Order Perturbation Theory with CAS Reference (CASPT2) | |
| Multi-Reference Configuration Interaction (MRCI) | |
| Multi-Reference Coupled Cluster Theory [MR-CCSD(T)] | |
| Hour 4: | TST for Abstractions and Simple Additions |
| Barrier Heights | |
| Tunneling | |
| Variational Effects | |
| Polyrate | |
| Hour 5: | TST for Radical-Radical Reactions |
| Variable Reaction Coordinate Approach | |
| Multi-Faceted Dividing Surfaces | |
| Direct Coupling to Electronic Structure Theory | |
| 1-Dimensional Corrections | |
| Hour 6: | Multiple Transition States and Dynamics |
| Two Transition States | |
| Radical-Molecule Reactions | |
| Radical-Radical Reactions | |
| Roaming Radical Reactions | |
| Direct Dynamics | |
| Hour 7: | Pressure Dependent Single Well Reactions |
| RRKM Theory | |
| Modified Strong Collider | |
| 1d Master Equation (E) | |
| Energy Transfer | |
| 2d Master Equation (E,J) | |
| Troe Fitting | |
| Multiple Product Channels | |
| Hour 8: | Multiple Well Time Dependent Master Equation - Theory |
| Collisionless Limit | |
| Pressure Dependent Formalism | |
| Kinetic Phenomenology | |
| Reduction in Species at High Pressure | |
| Hour 9: | Multiple Well Time Dependent Master Equation - Examples |
| C3H3 + H | |
| C3H3 + C3H3 | |
| Radical + O2 |