Difference between revisions of "orch:Solvers"

Revision as of 22:03, 4 March 2016

Solver to build reference trajectories

• Compute species direct inter-relations

• Compute species relations through indirect paths

• Compute relations between targets and

DRGEP solver for species reduction

DRGEP solver for reactions reduction

QSS solver

• Solve for thermodynamic

${\displaystyle h_{k}=\Delta h_{f,k}^{0}+h_{sk}}$

${\displaystyle h_{sk}=\int _{T_{0}}^{T}Cp_{k}dT}$

Get Gibbs Free Energy

Get Equilibrium constants

Chemical kinetics

• Arrhenius law

${\displaystyle k={\mathcal {A}}T^{\beta }\exp \left(-{\frac {E_{a}}{RT}}\right)}$

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

${\displaystyle {\mathcal {Q}}={\mathcal {Q}}_{f}-{\mathcal {Q}}_{r}}$

• 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.

${\displaystyle ......}$

The third body M can be any inert molecule.