Chemistry

Chemistry contents:

• A brief introduction to CVODE
  • Numerical methods overview
  • Linear Algebra
  • Error control, step-sizing, order determination
• CVODE implementation in PelePhysics
  • The different reactors
    • Validation of the CV reactor implementation in CVODE (with CANTERA)
  • Activating the different CVODE solver options via the input files
    • The GNUmakefile
    • The input file
  • The ReactEval_C test case with CVODE in details
    • The GNUmakefile
    • The input file
    • Results
  • To go further: ReactEval_C with CVODE and the KLU library
    • The GNUmakefile
    • The input file
    • Results
  • Current Limitations
  • Tricks and hacks, stuff to know
  • How does CVODE compare with DVODE ?
• CVODE implementation in PelePhysics on GPU
  • Requirements and input files
    • The GNUmakefile
    • The input file
  • Grouping cells together
  • The ReactEval_C_GPU test case in details
    • The GNUmakefile
    • The input file
    • The Results
  • Current Limitations
• Analytically reduced chemistry via quasi-steady state (QSS) assumption in PelePhysics
  • The QSS assumption
  • The advantage of the QSS assumption
  • From non-QSS species to QSS species concentration
  • Linearizing the set of equations
  • Validation
  • Analytical Jacobian
  • Using the Analytical Jacobian
• CEPTR: Chemistry Evaluation for Pele Through Recasting
  • Software requirements
  • Usage
    • Generating YAML chemistry files: converting from CHEMKIN files
    • Generating Pele-compatible mechanisms for a single chemistry
    • Generating a reduced, QSS chemistry file
    • Batched generation of Pele-compatible mechanisms