Changes to the destructors for error handling.
changes to the activityconcentration format for aqueous species.
This commit is contained in:
Harry Moffat
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2f48bee206
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75656f5198
8 changed files with 54 additions and 27 deletions
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@ -932,13 +932,22 @@ namespace Cantera {
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* optional parameter indicating the species.
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*
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* For the time being we will use the concentration of pure
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* solvent for the the standard concentration of all species.
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* solvent for the the standard concentration of the solvent.
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* We will use the concentration of the pure solvent
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* multipled by Mnaught (kg solvent / gmol solvent) for
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* the standard concentration of all solute species.
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* This has the effect of making reaction rates
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* based on the molality of species proportional to the
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* molality of the species.
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* molality of the species, but have units based on assuming
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* all species concentrations have units of kmol/m3.
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*
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*/
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doublereal HMWSoln::standardConcentration(int k) const {
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double mvSolvent = m_speciesSize[m_indexSolvent];
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getStandardVolumes(DATA_PTR(m_tmpV));
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double mvSolvent = m_tmpV[m_indexSolvent];
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if (k > 0) {
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return m_Mnaught / mvSolvent;
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}
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return 1.0 / mvSolvent;
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}
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@ -1023,34 +1023,52 @@ namespace Cantera {
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* <H2> %Application within %Kinetics Managers </H2>
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* <HR>
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*
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* For the time being, we have set the standard concentration for all species in
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* this phase equal to the default concentration of the solvent at 298 K and 1 atm.
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* For the time being, we have set the standard concentration for all solute
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* species in
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* this phase equal to the default concentration of the solvent at the system temperature
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* and pressure multiplied by Mnaught (kg solvent / gmol solvent). The solvent
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* standard concentration is just equal to its standard state concentration.
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* This means that the
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* kinetics operator essentially works on an activities basis, with units for the
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* kinetic rate constant specified
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* as if all reactants were on a concentration basis.
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* kinetics operator essentially works on an generalized concentration basis (kg / m3),
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* with units for the kinetic rate constant specified
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* as if all reactants (solvent or solute) are on a concentration basis (kg /m3).
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* The concentration will be modified by the activity coefficients.
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*
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* For example, a bulk-phase binary reaction between liquid species
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* For example, a bulk-phase binary reaction between liquid solute species
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* <I>j</I> and <I>k</I>, producing
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* a new liquid species <I>l</I> would have the
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* a new liquid solute species <I>l</I> would have the
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* following equation for its rate of progress variable, \f$ R^1 \f$, which has
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* units of kmol m-3 s-1.
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*
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*
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* \f[
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* R^1 = k^1 C_j^a C_k^a = k^1 (C_o a_j) (C_o a_k)
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* R^1 = k^1 C_j^a C_k^a = k^1 (C_o \tilde{M}_o a_j) (C_o \tilde{M}_o a_k)
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* \f]
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* where
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* \f[
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* C_j^a = C_o a_j \quad and \quad C_k^a = C_o a_k
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* C_j^a = C_o \tilde{M}_o a_j \quad and \quad C_k^a = C_o \tilde{M}_o a_k
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* \f]
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*
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* \f$ C_j^a \f$ is the activity concentration of species <I>j</I>, and
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* \f$ C_k^a \f$ is the activity concentration of species <I>k</I>. \f$ C_o \f$
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* is the concentration of water at 298 K and 1 atm. \f$ a_j \f$ is
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* is the concentration of water at 298 K and 1 atm. \f$ \tilde{M}_o \f$ is
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* has units of kg solvent per gmol solvent and is equal to
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*
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* \f[
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* \tilde{M}_o = \frac{M_o}{1000}
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* \f]
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*
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*
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* \f$ a_j \f$ is
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* the activity of species <I>j</I> at the current temperature and pressure
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* and concentration of the liquid phase. \f$k^1 \f$ has units of m<SUP>3</SUP>
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* kmol<SUP>-1</SUP> s<SUP>-1</SUP>.
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* and concentration of the liquid phase is given by the molality based
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* activity coefficient multiplied by the molality of the jth species.
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*
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* \f[
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* a_j = \gamma_j^\triangle m_j
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* \f]
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*
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* \f$k^1 \f$ has units of m<SUP>3</SUP> kmol<SUP>-1</SUP> s<SUP>-1</SUP>.
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*
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*
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* The reverse rate constant can then be obtained from the law of microscopic reversibility
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@ -1063,13 +1081,13 @@ namespace Cantera {
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* \f$ K^{o,1} \f$ is the dimensionless form of the equilibrium constant.
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*
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* \f[
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* R^{-1} = k^{-1} C_l^a = k^{-1} (C_o a_l)
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* R^{-1} = k^{-1} C_l^a = k^{-1} (C_o \tilde{M}_o a_l)
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* \f]
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*
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* where
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*
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* \f[
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* k^{-1} = k^1 K^{o,1} C_o
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* k^{-1} = k^1 K^{o,1} C_o \tilde{M}_o
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* \f]
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*
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* \f$ k^{-1} \f$ has units of s<SUP>-1</SUP>.
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@ -1581,7 +1599,8 @@ namespace Cantera {
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* the activity (i.e., generalized) concentration for use
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*
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* For the time being, we will use the concentration of pure
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* solvent for the the standard concentration of all species.
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* solvent at the temperature and pressure of the solution
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* for the the standard concentration of all species.
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* This has the effect of making mass-action reaction rates
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* based on the molality of species proportional to the
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* molality of the species.
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@ -425,7 +425,7 @@ namespace Cantera {
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* concentrations. The generalized concentrations are used
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* in the evaluation of the rates of progress for reactions
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* involving species in this phase. The generalized
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* concentration dividied by the standard concentration is also
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* concentration divided by the standard concentration is also
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* equal to the activity of species.
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*
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* For this implentation the activity is defined to be the
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@ -48,7 +48,7 @@ namespace Cantera {
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+ speciesThermoModel +
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" does not match any known type.") {}
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//! destructor
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virtual ~UnknownSpeciesThermoModel() {}
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virtual ~UnknownSpeciesThermoModel() throw() {}
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};
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//! Factory to build instances of classes that manage the
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@ -116,7 +116,7 @@ namespace Cantera {
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+ fp2str(prnew) + ") does not match previously-defined "
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+ "reference pressure (" + fp2str(prold) + ")") {}
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//! destructor
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virtual ~RefPressureMismatch() {}
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virtual ~RefPressureMismatch() throw() {}
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};
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//! Unknown species thermo manager string error
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@ -144,7 +144,7 @@ namespace Cantera {
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CanteraError(proc, "Specified species parameterization type (" + stype
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+ ") does not match any known type.") {}
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//! destructor
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virtual ~UnknownSpeciesThermo() {}
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virtual ~UnknownSpeciesThermo() throw() {}
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};
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@ -56,7 +56,7 @@ namespace Cantera {
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+ thermoModel +
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" does not match any known type.") {}
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//! destructor
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virtual ~UnknownThermoPhaseModel() {}
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virtual ~UnknownThermoPhaseModel() throw() {}
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};
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@ -712,10 +712,9 @@ namespace Cantera {
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//!Copy Constructor for the %ThermoPhase object.
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/*!
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* Currently, this is not fully implemented. If called it will
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* throw an exception.
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* @param right ThermoPhase to be copied
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*/
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ThermoPhase(const ThermoPhase &);
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ThermoPhase(const ThermoPhase &right);
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//! Assignment operator
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/*!
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@ -47,7 +47,7 @@ namespace Cantera {
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+ VPSSMgrModel +
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" does not match any known type.") {}
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//! destructor
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virtual ~UnknownVPSSMgrModel() {}
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virtual ~UnknownVPSSMgrModel() throw() {}
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};
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//! Factory to build instances of classes that manage the
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