pychemkin

A chemical kinetics library written in Python.

Easy to extend and contribute to.

List of capabilities:

1. Elementary reactions
2. Some non-elementary reactions

• Duplicate
• Troe Three-Body
• Lindmann
• Troe Falloff

3. Irreversible and reversible rxns
4. Database of species properties:

• Molecular weights
• NASA polynomial coefficients

5. Time-integration of system of ODEs

• Convenient interface with SciPy
• User can add their own integrator

6. Contains an implementation of the energy equation

• Formulated in terms of the temperature of the mixture

7. Flexible visualizations
8. Consistency checks on units
9. Reactions specified through .xml input file.
10. Derivatives wrt state.

• Try to use automatic differentiation packages?

Milestones

• March 1
  • Elementary reactions
  • Reversible and irreversible reactions
  • Consistency checks on units
  • Input parsers
  • Time integration module
  • Visualizations
    • Time plots of various quantities
    • Graphical viz?
  • First pass at database
    • NASA polynomials for Burcat's database
    • Molecular weights
• April 1
  • Energy equation
  • Non-elementary reactions
  • Host database on external site?
  • Web API for database?
• May 1
  • Accessing database
  • Contributing to database
  • Requests?
  • Derivative information