Difference between revisions of "orch:Solvers"
From orch
(→Chemical kinetics) |
(→Chemical kinetics) |
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* Arrhenius law | * Arrhenius law | ||
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+ | <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
Contents
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.