Difference between revisions of "orch:Solvers"

Latest revision as of 19:33, 7 March 2016

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

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

Get Gibbs Free Energy

Get Equilibrium constants

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 == Solver to build reference trajectories ==
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 Get Equilibrium constants
-== Chemical kinetics ==
-* Arrhenius law
-<math>k_j = \mathcal{A}_j T^{\beta_j} \exp \left(-\frac{E_{a_j}}{R T}\right) </math>
-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.
-<math>
-	\mathcal{Q}_j = \mathcal{Q}_{f,j} - \mathcal{Q}_{r,j}
-</math>
-<math>
-	\dot{\omega}_k = W_k \sum_{j=1}^{N_R} \nu_{k,j} \mathcal{Q}_j
-</math>
-* 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.
-<math>......</math>
-The third body M can be any inert molecule.