Warning
This documentation is for an old version of Cantera. You can find docs for newer versions here.
Creating ThermoPhase, Kinetics, and Transport objects¶
The following program demonstrates the general method for creating the following object types:
ThermoPhase- represents the thermodynamic properties of mixtures containing one or more species)Kinetics- represents a kinetic mechanism involving one or more phases)Transport- computes transport properties for aThermoPhase
This program uses “factory” functions to create derived objects objects of the
appropriate type which are specified in the input file gri30.cti.
#include "cantera/thermo.h"
#include "cantera/kinetics.h"
#include "cantera/transport.h"
using namespace Cantera;
// The actual code is put into a function that can be called from the main
// program.
void simple_demo2()
{
// Create a new phase
std::unique_ptr<ThermoPhase> gas(newPhase("gri30.cti", "gri30_mix"));
// List of phases participating in reactions (just one for homogeneous
// kinetics)
std::vector<ThermoPhase*> phases{gas.get()};
// Create the Kinetics object. Based on the phase definition used, this will
// be a GasKinetics object.
std::unique_ptr<Kinetics> kin(newKineticsMgr(gas->xml(), phases));
// Set an "interesting" mixture state where we will observe non-zero reacton
// rates.
gas->setState_TPX(500.0, 2.0*OneAtm, "CH4:1.0, O2:1.0, N2:3.76");
gas->equilibrate("HP");
gas->setState_TP(gas->temperature() - 100, gas->pressure());
// Get the net reaction rates
vector_fp wdot(kin->nReactions());
kin->getNetRatesOfProgress(wdot.data());
writelog("Net reaction rates for reactions involving CO2\n");
size_t kCO2 = gas->speciesIndex("CO2");
for (size_t i = 0; i < kin->nReactions(); i++) {
if (kin->reactantStoichCoeff(kCO2, i)
|| kin->productStoichCoeff(kCO2, i)) {
writelog("{:3d} {:30s} {: .8e}\n",
i, kin->reactionString(i), wdot[i]);
}
}
writelog("\n");
// Create a Transport object. Based on the transport model specified in the
// "gri30_mix" phase, this will be a MixGasTransport object.
std::unique_ptr<Transport> trans(newDefaultTransportMgr(gas.get()));
writelog("T viscosity thermal conductivity\n");
writelog("------ ----------- --------------------\n");
for (size_t n = 0; n < 5; n++) {
double T = 300 + 100 * n;
gas->setState_TP(T, gas->pressure());
writelog("{:.1f} {:.4e} {:.4e}\n",
T, trans->viscosity(), trans->thermalConductivity());
}
}
// the main program just calls function simple_demo2 within a 'try' block, and
// catches exceptions that might be thrown
int main()
{
try {
simple_demo2();
} catch (std::exception& err) {
std::cout << err.what() << std::endl;
}
}
This program produces the output below:
Net reaction rates for reactions involving CO2
11 CO + O (+M) <=> CO2 (+M) 3.54150724e-08
13 HCO + O <=> CO2 + H 1.95680014e-11
29 CH2CO + O <=> CH2 + CO2 3.45366988e-17
30 CO + O2 <=> CO2 + O 2.70102522e-13
41 CO2 + 2 H <=> CO2 + H2 3.45305359e-08
98 CO + OH <=> CO2 + H 6.46935907e-03
119 CO + HO2 <=> CO2 + OH 1.86807529e-10
131 CH + CO2 <=> CO + HCO 9.41365695e-14
151 CH2(S) + CO2 <=> CH2 + CO2 3.11161382e-12
152 CH2(S) + CO2 <=> CH2O + CO 2.85339329e-11
225 NCO + O2 <=> CO2 + NO 3.74127282e-19
228 NCO + NO <=> CO2 + N2 6.25672779e-14
261 HNCO + O <=> CO2 + NH 6.84524890e-13
267 HNCO + OH <=> CO2 + NH2 7.78871264e-10
279 CO2 + NH <=> CO + HNO -3.30333658e-09
281 NCO + NO2 <=> CO2 + N2O 2.14286686e-20
282 CO2 + N <=> CO + NO 6.42658283e-10
289 CH2 + O2 => CO2 + 2 H 1.51032319e-18
304 CH2CHO + O => CH2 + CO2 + H 1.00331734e-19
T viscosity thermal conductivity
------ ----------- --------------------
300.0 1.6658e-05 4.2089e-02
400.0 2.0861e-05 5.2537e-02
500.0 2.4681e-05 6.2451e-02
600.0 2.8218e-05 7.2157e-02
700.0 3.1534e-05 8.1754e-02