Difference between revisions of "orch:Solvers"

Revision as of 16:33, 7 March 2016

Chemical kinetics

This chapter reports the principles that drive the computation of combustion chemistry in most CFD softwares.

Chemkin (.scheme .therm .trans), Cantera (xml)

...

Arrhenius law

${\displaystyle {\mathcal {A}}_{j}}$ is the pre-exponential factor, ${\displaystyle {\mathcal {\beta }}_{j}}$ is the temperature exponent and ${\displaystyle E_{a_{j}}}$ the activation energy

${\displaystyle k_{j}={\mathcal {A}}_{j}T^{{\mathcal {\beta }}_{j}}\exp \left(-{\frac {E_{a_{j}}}{RT}}\right)}$

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.

Falloff reactions

Under specific conditions, some reaction rate expressions are dependent on pressure and temperature. This is especially true for the rate associated to unimolecular/recombination fall-off reactions which increases with pressure. In such cases, if the chemical process takes place in a high or low pressure limit

    <!-- reaction 0012    -->
    <reaction reversible="yes" type="falloff" id="0012">
      <equation>O + CO (+ M) [=] CO2 (+ M)</equation>
      <rateCoeff>
        <Arrhenius>
           <A>1.800000E+07</A>
           <b>0</b>
           <E units="cal/mol">2385.000000</E>
        </Arrhenius>
        <Arrhenius name="k0">
           <A>6.020000E+08</A>
           <b>0</b>
           <E units="cal/mol">3000.000000</E>
        </Arrhenius>
        <efficiencies default="1.0">AR:0.5  C2H6:3  CH4:2  CO:1.5  CO2:3.5  H2:2  H2O:6  O2:6 </efficiencies>
        <falloff type="Lindemann"/>
      </rateCoeff>
      <reactants>CO:1 O:1.0</reactants>
      <products>CO2:1.0</products>
    </reaction>

Reaction rates

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.

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

Production/Consumption source terms

Species ${\displaystyle Y_{k}}$ source terms are deduced from

${\displaystyle {\dot {\omega }}_{k}=W_{k}\sum _{j=1}^{N_{R}}\nu _{k,j}{\mathcal {Q}}_{j}}$

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

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

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

Get Gibbs Free Energy

Get Equilibrium constants