orch:Solvers

Solver to build reference trajectories

• Compute species direct inter-relations

• Compute species relations through indirect paths

• Compute relations between targets and

QSS solver

• Solve for thermodynamic

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

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

Get Gibbs Free Energy

Get Equilibrium constants

Chemical kinetics

• Arrhenius law

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

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.

$Q=Q_{f}-Q_{r}$

• 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.

$......$

The third body M can be any inert molecule.