14#ifndef CT_DEBYEHUCKEL_H
15#define CT_DEBYEHUCKEL_H
28#define DHFORM_DILUTE_LIMIT 0
29#define DHFORM_BDOT_AK 1
30#define DHFORM_BDOT_ACOMMON 2
31#define DHFORM_BETAIJ 3
32#define DHFORM_PITZER_BETAIJ 4
38#define A_DEBYE_CONST 0
39#define A_DEBYE_WATER 1
425 explicit DebyeHuckel(
const string& inputFile=
"",
const string&
id=
"");
431 return "Debye-Huckel";
458 double cp_mole()
const override;
622 bool addSpecies(shared_ptr<Species> spec)
override;
741 void setB_Debye(
double B) {
m_B_Debye = B; }
742 void setB_dot(
double bdot);
750 void setBeta(
const string& sp1,
const string& sp2,
double value);
Header file for class Cantera::Array2D.
Header for intermediate ThermoPhase object for phases which employ molality based activity coefficien...
A map of string keys to values whose type can vary at runtime.
A class for 2D arrays stored in column-major (Fortran-compatible) form.
Class DebyeHuckel represents a dilute liquid electrolyte phase which obeys the Debye Huckel formulati...
Array2D m_Beta_ij
Array of 2D data used in the DHFORM_BETAIJ formulation Beta_ij.value(i,j) is the coefficient of the j...
Array2D & get_Beta_ij()
Returns a reference to M_Beta_ij.
double enthalpy_mole() const override
Molar enthalpy. Units: J/kmol.
unique_ptr< WaterProps > m_waterProps
Pointer to the water property calculator.
int m_formDH
form of the Debye-Huckel parameterization used in the model.
double m_A_Debye
Current value of the Debye Constant, A_Debye.
virtual double d2A_DebyedT2_TP(double temperature=-1.0, double pressure=-1.0) const
Value of the 2nd derivative of the Debye Huckel constant with respect to temperature as a function of...
void getPartialMolarEnthalpies(double *hbar) const override
Returns an array of partial molar enthalpies for the species in the mixture.
void getChemPotentials(double *mu) const override
Get the species chemical potentials. Units: J/kmol.
vector< double > m_B_Dot
Array of B_Dot values.
double m_IionicMolality
Current value of the ionic strength on the molality scale.
double _osmoticCoeffHelgesonFixedForm() const
Formula for the osmotic coefficient that occurs in the GWB.
double m_densWaterSS
Storage for the density of water's standard state.
void s_update_d2lnMolalityActCoeff_dT2() const
Calculate the temperature 2nd derivative of the activity coefficient.
void getSpeciesParameters(const string &name, AnyMap &speciesNode) const override
Get phase-specific parameters of a Species object such that an identical one could be reconstructed a...
int m_form_A_Debye
Form of the constant outside the Debye-Huckel term called A.
bool m_useHelgesonFixedForm
If true, then the fixed for of Helgeson's activity for water is used instead of the rigorous form obt...
static double _nonpolarActCoeff(double IionicMolality)
Static function that implements the non-polar species salt-out modifications.
vector< int > m_electrolyteSpeciesType
Vector containing the electrolyte species type.
int formDH() const
Returns the form of the Debye-Huckel parameterization used.
double m_B_Debye
Current value of the constant that appears in the denominator.
void getParameters(AnyMap &phaseNode) const override
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using ...
string type() const override
String indicating the thermodynamic model implemented.
double AionicRadius(int k=0) const
Reports the ionic radius of the kth species.
void initThermo() override
Initialize the ThermoPhase object after all species have been set up.
vector< double > m_tmpV
vector of size m_kk, used as a temporary holding area.
void getActivityConcentrations(double *c) const override
This method returns an array of generalized concentrations.
void s_update_dlnMolalityActCoeff_dT() const
Calculation of temperature derivative of activity coefficient.
void s_update_lnMolalityActCoeff() const
Calculate the log activity coefficients.
vector< double > m_Aionic
a_k = Size of the ionic species in the DH formulation. units = meters
void getPartialMolarVolumes(double *vbar) const override
Return an array of partial molar volumes for the species in the mixture.
void setA_Debye(double A)
Set the A_Debye parameter.
double entropy_mole() const override
Molar entropy. Units: J/kmol/K.
void calcDensity() override
Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
vector< double > m_dlnActCoeffMolaldT
Derivative of log act coeff wrt T.
double m_Aionic_default
Default ionic radius for species where it is not specified.
void setDebyeHuckelModel(const string &form)
Set the DebyeHuckel parameterization form.
vector< double > m_speciesCharge_Stoich
Stoichiometric species charge -> This is for calculations of the ionic strength which ignore ion-ion ...
double m_maxIionicStrength
Maximum value of the ionic strength allowed in the calculation of the activity coefficients.
double _lnactivityWaterHelgesonFixedForm() const
Formula for the log of the water activity that occurs in the GWB.
void setBeta(const string &sp1, const string &sp2, double value)
Set the value for the beta interaction between species sp1 and sp2.
double cp_mole() const override
Molar heat capacity at constant pressure. Units: J/kmol/K.
void getActivities(double *ac) const override
Get the array of non-dimensional activities at the current solution temperature, pressure,...
virtual double dA_DebyedT_TP(double temperature=-1.0, double pressure=-1.0) const
Value of the derivative of the Debye Huckel constant with respect to temperature.
void getPartialMolarCp(double *cpbar) const override
Return an array of partial molar heat capacities for the species in the mixture.
void setDefaultIonicRadius(double value)
Set the default ionic radius [m] for each species.
vector< double > m_d2lnActCoeffMolaldT2
2nd Derivative of log act coeff wrt T
double gibbs_mole() const override
Molar Gibbs function. Units: J/kmol.
double standardConcentration(size_t k=0) const override
Return the standard concentration for the kth species.
void s_update_dlnMolalityActCoeff_dP() const
Calculate the pressure derivative of the activity coefficient.
bool addSpecies(shared_ptr< Species > spec) override
Add a Species to this Phase.
PDSS_Water * m_waterSS
Pointer to the Water standard state object.
double m_IionicMolalityStoich
Stoichiometric ionic strength on the molality scale.
vector< double > m_lnActCoeffMolal
Logarithm of the activity coefficients on the molality scale.
vector< double > m_dlnActCoeffMolaldP
Derivative of log act coeff wrt P.
void getMolalityActivityCoefficients(double *acMolality) const override
Get the array of non-dimensional molality-based activity coefficients at the current solution tempera...
void getPartialMolarEntropies(double *sbar) const override
Returns an array of partial molar entropies of the species in the solution.
virtual double A_Debye_TP(double temperature=-1.0, double pressure=-1.0) const
Return the Debye Huckel constant as a function of temperature and pressure (Units = sqrt(kg/gmol))
virtual double dA_DebyedP_TP(double temperature=-1.0, double pressure=-1.0) const
Value of the derivative of the Debye Huckel constant with respect to pressure, as a function of tempe...
MolalityVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state method...
Class for the liquid water pressure dependent standard state.
double temperature() const
Temperature (K).
string name() const
Return the name of the phase.
double pressure() const override
Returns the current pressure of the phase.
Namespace for the Cantera kernel.