Difference between revisions of "orch:Solvers"

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(Chemical kinetics)
(Chemical kinetics)
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* Arrhenius law
 
* Arrhenius law
 +
 +
<math>\mathcal{A}_j</math> is the pre-exponential factor, <math>\beta_j</math> is the temperature exponent and <math>the activation energy</math>
  
 
<math>k_j = \mathcal{A}_j T^{\beta_j} \exp \left(-\frac{E_{a_j}}{R T}\right) </math>
 
<math>k_j = \mathcal{A}_j T^{\beta_j} \exp \left(-\frac{E_{a_j}}{R T}\right) </math>

Revision as of 13:59, 7 March 2016

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



Chemical kinetics

  • Arrhenius law

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


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.

  • 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.