for all of the kinetic-theory-of-gases-related methods supporting the
gas-phase transport, we needed to pass the GasTransportParams rather than TransportParams. We made new methods to initialize liquid transport including TransportFactory::setupLiquidTransport() TransportFactory::initLiquidTransport() TransportFactory::getLiquidTransportData() Added new struct LiquidTransportData. Added getArrhenius method copied from kinetics directory to parse Arrhenius form XML.
This commit is contained in:
John Hewson
parent
ecfc9a71f5
commit
a76b99e6ff
2 changed files with 309 additions and 24 deletions
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@ -148,7 +148,7 @@ namespace Cantera {
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* @note This method is not used currently.
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*/
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void TransportFactory::getBinDiffCorrection(doublereal t,
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const TransportParams& tr, int k, int j, doublereal xk, doublereal xj,
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const GasTransportParams& tr, int k, int j, doublereal xk, doublereal xj,
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doublereal& fkj, doublereal& fjk) {
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doublereal w1, w2, wsum, sig1, sig2, sig12, sigratio, sigratio2,
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@ -220,7 +220,7 @@ namespace Cantera {
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* correction, see Dixon-Lewis, Proc. Royal Society (1968).
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*/
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void TransportFactory::makePolarCorrections(int i, int j,
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const TransportParams& tr, doublereal& f_eps, doublereal& f_sigma) {
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const GasTransportParams& tr, doublereal& f_eps, doublereal& f_sigma) {
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// no correction if both are nonpolar, or both are polar
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if (tr.polar[i] == tr.polar[j]) {
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@ -262,6 +262,8 @@ namespace Cantera {
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m_models["DustyGas"] = cDustyGasTransport;
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m_models["CK_Multi"] = CK_Multicomponent;
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m_models["CK_Mix"] = CK_MixtureAveraged;
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m_models["Liquid"] = cLiquidTransport;
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m_models["Aqueous"] = cAqueousTransport;
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m_models["User"] = cUserTransport;
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m_models["None"] = None;
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//m_models["Radiative"] = cRadiative;
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@ -372,7 +374,7 @@ namespace Cantera {
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*/
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void TransportFactory::setupMM(std::ostream &flog,
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const std::vector<const XML_Node*> &transport_database,
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thermo_t* thermo, int mode, int log_level, TransportParams& tr) {
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thermo_t* thermo, int mode, int log_level, GasTransportParams& tr) {
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// constant mixture attributes
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tr.thermo = thermo;
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@ -456,7 +458,6 @@ namespace Cantera {
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}
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}
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// Chemkin fits the entire T* range in the Monchick and Mason tables,
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// so modify tstar_min and tstar_max if in Chemkin compatibility mode
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@ -496,30 +497,155 @@ namespace Cantera {
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}
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/**
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* Prepare to build a new transport manager for liquids assuming that
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* viscosity transport data is provided in Arhennius form.
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*/
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void TransportFactory::setupLiquidTransport(std::ostream &flog,
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const std::vector<const XML_Node*> &transport_database,
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thermo_t* thermo, int log_level, LiquidTransportParams& trParam) {
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// constant mixture attributes
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trParam.thermo = thermo;
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trParam.nsp = trParam.thermo->nSpecies();
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int nsp = trParam.nsp;
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trParam.tmin = thermo->minTemp();
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trParam.tmax = thermo->maxTemp();
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trParam.mw.resize(nsp);
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trParam.log_level = log_level;
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copy(trParam.thermo->molecularWeights().begin(),
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trParam.thermo->molecularWeights().end(), trParam.mw.begin());
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//trParam.epsilon.resize(nsp, nsp, 0.0);
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//trParam.delta.resize(nsp, nsp, 0.0);
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//trParam.reducedMass.resize(nsp, nsp, 0.0);
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//trParam.dipole.resize(nsp, nsp, 0.0);
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//trParam.diam.resize(nsp, nsp, 0.0);
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//trParam.polar.resize(nsp, false);
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//trParam.poly.resize(nsp);
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//trParam.sigma.resize(nsp);
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//trParam.eps.resize(nsp);
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XML_Node root, log;
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getLiquidTransportData(transport_database, log,
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trParam.thermo->speciesNames(), trParam);
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//int i, j;
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//for (i = 0; i < nsp; i++) trParam.poly[i].resize(nsp);
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//doublereal ts1, ts2, tstar_min = 1.e8, tstar_max = 0.0;
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//doublereal f_eps, f_sigma;
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//DenseMatrix& diam = trParam.diam;
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//DenseMatrix& epsilon = trParam.epsilon;
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//for (i = 0; i < nsp; i++)
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// {
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// for (j = i; j < nsp; j++)
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// {
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// // the reduced mass
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// trParam.reducedMass(i,j) =
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// trParam.mw[i] * trParam.mw[j] / (Avogadro * (trParam.mw[i] + trParam.mw[j]));
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//
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// // hard-sphere diameter for (i,j) collisions
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// diam(i,j) = 0.5*(trParam.sigma[i] + trParam.sigma[j]);
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//
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// // the effective well depth for (i,j) collisions
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// epsilon(i,j) = sqrt(trParam.eps[i]*trParam.eps[j]);
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//
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// // The polynomial fits of collision integrals vs. T*
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// // will be done for the T* from tstar_min to tstar_max
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// ts1 = Boltzmann * trParam.tmin/epsilon(i,j);
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// ts2 = Boltzmann * trParam.tmax/epsilon(i,j);
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// if (ts1 < tstar_min) tstar_min = ts1;
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// if (ts2 > tstar_max) tstar_max = ts2;
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//
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// // the effective dipole moment for (i,j) collisions
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// trParam.dipole(i,j) = sqrt(trParam.dipole(i,i)*trParam.dipole(j,j));
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//
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// // reduced dipole moment delta* (nondimensional)
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// doublereal d = diam(i,j);
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// trParam.delta(i,j) = 0.5 * trParam.dipole(i,j)*trParam.dipole(i,j)
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// / (epsilon(i,j) * d * d * d);
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//
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// makePolarCorrections(i, j, trParam, f_eps, f_sigma);
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// trParam.diam(i,j) *= f_sigma;
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// epsilon(i,j) *= f_eps;
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//
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// // properties are symmetric
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// trParam.reducedMass(j,i) = trParam.reducedMass(i,j);
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// diam(j,i) = diam(i,j);
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// epsilon(j,i) = epsilon(i,j);
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// trParam.dipole(j,i) = trParam.dipole(i,j);
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// trParam.delta(j,i) = trParam.delta(i,j);
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// }
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// }
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// Chemkin fits the entire T* range in the Monchick and Mason tables,
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// so modify tstar_min and tstar_max if in Chemkin compatibility mode
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//if (mode == CK_Mode) {
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// tstar_min = 0.101;
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// tstar_max = 99.9;
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//}
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// initialize the collision integral calculator for the desired
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// T* range
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//#ifdef DEBUG_MODE
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// if (m_verbose) {
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// trParam.xml->XML_open(flog, "collision_integrals");
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// }
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//#endif
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// m_integrals = new MMCollisionInt;
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// m_integrals->init(trParam.xml, tstar_min, tstar_max, log_level);
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// fitCollisionIntegrals(flog, trParam);
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//#ifdef DEBUG_MODE
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// if (m_verbose) {
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// trParam.xml->XML_close(flog, "collision_integrals");
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// }
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//#endif
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// // make polynomial fits
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//#ifdef DEBUG_MODE
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// if (m_verbose) {
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// trParam.xml->XML_open(flog, "property fits");
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// }
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//#endif
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// fitProperties(trParam, flog);
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//#ifdef DEBUG_MODE
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// if (m_verbose) {
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// trParam.xml->XML_close(flog, "property fits");
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// }
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//#endif
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}
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void TransportFactory::initTransport(Transport* tran,
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thermo_t* thermo, int mode, int log_level) {
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const std::vector<const XML_Node*> & transport_database = thermo->speciesData();
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TransportParams tr;
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GasTransportParams trParam;
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#ifdef DEBUG_MODE
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ofstream flog("transport_log.xml");
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tr.xml = new XML_Writer(flog);
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trParam.xml = new XML_Writer(flog);
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if (m_verbose) {
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tr.xml->XML_open(flog, "transport");
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trParam.xml->XML_open(flog, "transport");
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}
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#else
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// create the object, but don't associate it with a file
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std::ostream &flog(std::cout);
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#endif
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// set up Monchick and Mason collision integrals
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setupMM(flog, transport_database, thermo, mode, log_level, tr);
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setupMM(flog, transport_database, thermo, mode, log_level, trParam);
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// do model-specific initialization
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tran->init(tr);
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tran->init(trParam);
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#ifdef DEBUG_MODE
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if (m_verbose) {
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tr.xml->XML_close(flog, "transport");
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trParam.xml->XML_close(flog, "transport");
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}
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// finished with log file
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flog.close();
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@ -528,11 +654,37 @@ namespace Cantera {
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}
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void
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TransportFactory::initLiquidTransport(Transport* tran,
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/** Similar to initTransport except uses LiquidTransportParams
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* class and calls setupLiquidTransport().
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*/
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void TransportFactory::initLiquidTransport(Transport* tran,
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thermo_t* thermo,
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int log_level) {
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const std::vector<const XML_Node*> & transport_database = thermo->speciesData();
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LiquidTransportParams trParam;
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#ifdef DEBUG_MODE
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ofstream flog("transport_log.xml");
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trParam.xml = new XML_Writer(flog);
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if (m_verbose) {
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trParam.xml->XML_open(flog, "transport");
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}
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#else
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// create the object, but don't associate it with a file
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std::ostream &flog(std::cout);
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#endif
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setupLiquidTransport(flog, transport_database, thermo, log_level, trParam);
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// do model-specific initialization
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tran->init(trParam);
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#ifdef DEBUG_MODE
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if (m_verbose) {
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trParam.xml->XML_close(flog, "transport");
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}
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// finished with log file
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flog.close();
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#endif
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return;
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}
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@ -546,7 +698,7 @@ namespace Cantera {
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void TransportFactory::fitCollisionIntegrals(ostream& logfile,
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TransportParams& tr) {
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GasTransportParams& tr) {
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vector_fp::iterator dptr;
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doublereal dstar;
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@ -630,7 +782,7 @@ namespace Cantera {
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* these species read from the file.
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*/
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void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspecies,
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XML_Node& log, const std::vector<std::string> &names, TransportParams& tr)
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XML_Node& log, const std::vector<std::string> &names, GasTransportParams& tr)
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{
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string name;
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int geom;
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@ -743,6 +895,104 @@ namespace Cantera {
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}
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}
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/**
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* Read transport property data from a file for a list of species.
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* Given the name of a file containing transport property
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* parameters and a list of species names, this method returns an
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* instance of TransportParams containing the transport data for
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* these species read from the file.
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*/
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void TransportFactory::getLiquidTransportData(const std::vector<const XML_Node*> &xspecies,
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XML_Node& log, const std::vector<std::string> &names, LiquidTransportParams& trParam)
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{
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string name;
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std::map<std::string, LiquidTransportData> datatable;
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doublereal A_visc, n_visc, Tact_visc, hydrodynamic_radius;
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doublereal A_thcond, n_thcond, Tact_thcond;
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int nsp = static_cast<int>(xspecies.size());
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// read all entries in database into 'datatable' and check for
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// errors. Note that this procedure validates all entries, not
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// only those for the species listed in 'names'.
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int linenum = 0;
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int i;
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for (i = 0; i < nsp; i++) {
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const XML_Node& sp = *xspecies[i];
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name = sp["name"];
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// put in a try block so that species with no 'transport'
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// child are skipped, instead of throwing an exception.
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try {
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XML_Node& trParam = sp.child("transport");
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hydrodynamic_radius = getFloat(trParam, "hydrodynamic_radius");
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XML_Node& visc = trParam.child("viscosity");
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getArrhenius(visc, A_visc, n_visc, Tact_visc );
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XML_Node& thermCond = trParam.child("thermal_conductivity");
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getArrhenius(thermCond, A_thcond, n_thcond, Tact_thcond );
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LiquidTransportData data;
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data.speciesName = name;
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if ( hydrodynamic_radius > 0.0) data.hydroradius = hydrodynamic_radius;
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else throw TransportDBError(linenum,
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"negative or zero hydrodynamic radius");
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if (A_visc >= 0.0) {
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data.viscCoeffs[0] = A_visc;
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data.viscCoeffs[1] = n_visc;
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data.viscCoeffs[2] = Tact_visc;
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}
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else throw TransportDBError(linenum,
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"negative pre-exponential for viscosity");
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if (A_thcond >= 0.0) {
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data.thermalCondCoeffs[0] = A_thcond;
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data.thermalCondCoeffs[1] = n_thcond;
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data.thermalCondCoeffs[2] = Tact_thcond;
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}
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else throw TransportDBError(linenum,
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"negative pre-exponential for thermalCondoctivity");
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datatable[name] = data;
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}
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catch(CanteraError) {
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;
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}
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}
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for (i = 0; i < trParam.nsp; i++) {
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LiquidTransportData& trdat = datatable[names[i]];
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// 'datatable' returns a default TransportData object if
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// the species name is not one in the transport database.
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// This can be detected by examining 'geometry'.
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if (trdat.viscCoeffs[0] < 0) {
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throw TransportDBError(0,"no transport data found for species "
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+ names[i]);
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}
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// parameters should be converted to SI units before storing
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trParam.visc_A[i] = trdat.viscCoeffs[0] ;
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trParam.visc_n[i] = trdat.viscCoeffs[1] ;
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trParam.visc_Tact[i] = trdat.viscCoeffs[2] ;
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trParam.thermCond_A[i] = trdat.thermalCondCoeffs[0] ;
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trParam.thermCond_n[i] = trdat.thermalCondCoeffs[1] ;
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trParam.thermCond_Tact[i] = trdat.thermalCondCoeffs[2] ;
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// Angstroms -> meters
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trParam.hydroRadius[i] = 1.e-10 * trdat.hydroradius;
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}
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}
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/*********************************************************
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*
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@ -772,7 +1022,7 @@ namespace Cantera {
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* D(i,j)/sqrt(k_BT)) = \sum_{n = 0}^4 a_n(i,j) (\log T)^n
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* \f]
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*/
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void TransportFactory::fitProperties(TransportParams& tr,
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void TransportFactory::fitProperties(GasTransportParams& tr,
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ostream& logfile) {
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doublereal tstar;
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int k, j, n, ndeg = 0;
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@ -61,10 +61,20 @@ namespace Cantera {
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doublereal rotRelaxNumber;
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};
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struct LiquidTransportData {
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LiquidTransportData() : speciesName("-"),
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hydroradius(-1) {}
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std::string speciesName;
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doublereal hydroradius;
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vector_fp viscCoeffs;
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vector_fp thermalCondCoeffs;
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};
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// forward references
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class MMCollisionInt;
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class TransportParams;
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class XML_Node;
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class GasTransportParams;
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class LiquidTransportParams;
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class XML_Node;
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//! The purpose of TransportFactory is to create new instances of
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@ -161,34 +171,59 @@ namespace Cantera {
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void getTransportData(const std::vector<const XML_Node*> &db,
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XML_Node& log, const std::vector<std::string>& names,
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TransportParams& tr);
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GasTransportParams& tr);
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void getLiquidTransportData(const std::vector<const XML_Node*> &db,
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XML_Node& log, const std::vector<std::string>& names,
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LiquidTransportParams& tr);
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/** Generate polynomial fits to viscosity, conductivity, and
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* binary diffusion coefficients */
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void fitProperties(TransportParams& tr, std::ostream & logfile);
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void fitProperties(GasTransportParams& tr, std::ostream & logfile);
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/// Generate polynomial fits to collision integrals
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void fitCollisionIntegrals(std::ostream & logfile,
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TransportParams& tr);
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GasTransportParams& tr);
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void setupMM(std::ostream &flog, const std::vector<const XML_Node*> &transport_database,
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thermo_t* thermo, int mode, int log_level,
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TransportParams& tr);
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GasTransportParams& tr);
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void setupLiquidTransport(std::ostream &flog, const std::vector<const XML_Node*> &transport_database,
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thermo_t* thermo, int log_level,
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LiquidTransportParams& tr);
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/// Second-order correction to the binary diffusion coefficients
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void getBinDiffCorrection(doublereal t,
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const TransportParams& tr, int k, int j,
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const GasTransportParams& tr, int k, int j,
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doublereal xk, doublereal xj,
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doublereal& fkj, doublereal& fjk);
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|
||||
/// Corrections for polar-nonpolar binary diffusion coefficients
|
||||
void makePolarCorrections(int i, int j,
|
||||
const TransportParams& tr, doublereal& f_eps,
|
||||
const GasTransportParams& tr, doublereal& f_eps,
|
||||
doublereal& f_sigma);
|
||||
|
||||
/**
|
||||
* getArrhenius() parses the xml element called Arrhenius.
|
||||
* The Arrhenius expression is
|
||||
* \f[ k = A T^(b) exp (-E_a / RT). \f]
|
||||
*/
|
||||
static void getArrhenius(const XML_Node& node,
|
||||
doublereal& A, doublereal& b, doublereal& E) {
|
||||
/* parse the children for the A, b, and E conponents.
|
||||
*/
|
||||
A = getFloat(node, "A", "toSI");
|
||||
b = getFloat(node, "b");
|
||||
E = getFloat(node, "E", "actEnergy");
|
||||
E /= GasConstant;
|
||||
}
|
||||
|
||||
|
||||
//! Boolean indicating whether to turn on verbose printing
|
||||
bool m_verbose;
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue