orch:Solvers

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Revision as of 14:07, 7 March 2016 by Jaouen (Talk | contribs) (Chemical kinetics)

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Chemical kinetics

  • Arrhenius law

is the pre-exponential factor, is the temperature exponent and the activation energy


  • Three-body reactions

In the forward direction, three-body reactions involve two species A and B as reactants and yield a single product AB. In that case, the third body M is used to stabilize the excited product AB*. On the contrary, in the reverse direction, heat provides the energy necessary to break the link between A and B.

The third body M can be any inert molecule.


  • Reaction rates

The global rate of a reaction j (evolution in concentration per unit of time) varies depending on the proportion of the rates associated to the forward and backward directions.


  • Production/Consumption source terms

Species source terms are deduced from

Solver to build reference trajectories

DRGEP solver for species reduction

  • Compute species direct inter-relations
  • Compute species relations through indirect paths
  • Compute relations between targets and

DRGEP solver for reactions reduction

QSS solver

  • Solve for thermodynamic

Get Gibbs Free Energy

Get Equilibrium constants