Course Descriptions


  1. Combustion Theory
  2. Chemical Kinetics
  3. Ab Initio

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



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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


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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
  Variational Effects
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


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