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Doxygen update to WaterProps

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This commit is contained in:
Harry Moffat 2008-01-06 22:38:54 +00:00
parent 5f345e8e54
commit 59d198cf50
3 changed files with 154 additions and 66 deletions
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2
Cantera/src/thermo/HMWSoln.h
View file

@ -2509,7 +2509,7 @@ namespace Cantera {
* where B_Debye = F / sqrt(epsilon R T/2)
* (dw/1000)^(1/2)
*
* A_Debye = (1/ (8 Pi)) (2 Pi * Na * dw/1000)^(1/2)
* A_Debye = (1/ (8 Pi)) (2 Na * dw/1000)^(1/2)
* (e * e / (epsilon * kb * T))^(3/2)
*
* Units = sqrt(kg/gmol)

46
Cantera/src/thermo/WaterProps.cpp
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@ -10,10 +10,11 @@
* $Id$
*/
//@{
#ifndef MAX
#define MAX(x,y) (( (x) > (y) ) ? (x) : (y))
#endif
//@}
#include "WaterProps.h"
#include "ctml.h"
@ -89,23 +90,26 @@ namespace Cantera {
return *this;
}
// Simple calculation of water density at atmospheric pressure.
// Valid up to boiling point.
/*
* Simple calculation of water density at atmospheric pressure.
* Valid up to boiling point.
* This formulation has no dependence on the pressure and shouldn't
* be used where accuracy is needed.
*
* @param T temperature in kelvin
* @param P Pressure in pascal
* @param ifunc changes what's returned
*
* @return value returned depends on ifunc value:
* ifunc = 0 Returns the density in kg/m^3
* ifunc = 1 returns the derivative of the density wrt T.
* ifunc = 3 returns the derivative of the density wrt P
* ifunc = 2 returns the 2nd derivative of the density wrt T
*
* Note -> needs augmenting with a T,P implementation.
* ifunc = 3 returns the derivative of the density wrt P.
*
* Verification:
* Agrees with the CRC values (6-10) for up to 4 sig digits.
*
* units = returns density in kg m-3.
*
* (static)
*/
double WaterProps::density_T(double T, double P, int ifunc) {
double Tc = T - 273.15;
@ -161,24 +165,27 @@ namespace Cantera {
return rho;
}
/**
* Dielectric constant for water:
* Bradley-Pitzer equation for the dielectric constant
* of water as a function of temperature and pressure.
*
// Bradley-Pitzer equation for the dielectric constant
// of water as a function of temperature and pressure.
/*!
* Returns the dimensionless relative dielectric constant
* and its derivatives.
*
* ifunc = 0 value
* ifunc = 1 Temperature deriviative
* ifunc = 2 second temperature derivative
*
* @param T temperature in Kelvin
* @param P Pressure in bar
* ifunc = 3 return pressure first derivative
*
* Range of validity 0 to 350C, 0 to 1 kbar pressure
*
* @param T temperature (kelvin)
* @param P_pascal pressure in pascal
* @param ifunc changes what's returned from the function
*
* @return Depends on the value of ifunc:
* ifunc = 0 return value
* ifunc = 1 return temperature derivative
* ifunc = 2 return temperature second derivative
* ifunc = 2 return second temperature derivative
* ifunc = 3 return pressure first derivative
*
* Validation:
@ -188,10 +195,9 @@ namespace Cantera {
*
* value at 25C, relEps = 78.38
*
* (statically defined within the object)
*/
double WaterProps::relEpsilon(double T, double P_pascal,
int ifunc = 0) {
int ifunc) {
const double U1 = 3.4279E2;
const double U2 = -5.0866E-3;
const double U3 = 9.4690E-7;

172
Cantera/src/thermo/WaterProps.h
View file

@ -21,13 +21,32 @@
#include "ct_defs.h"
class WaterPropsIAPWS;
namespace Cantera {
class WaterPDSS;
/**
* Definition of the WaterProps class. This class is used to
* house several approximation routines for properties of water
* @defgroup relatedProps Electric Properties of Phases
*
*
* These classes are used to compute the electrical and electrothermochemical properties of
* phases of matter. The main property currently is the dielectric
* constant, which is an important parameter for electolyte solutions.
*
*
* @ingroup phases
*/
//@{
//! The WaterProps class is used to
//! house several approximation routines for properties of water.
/*!
* The class is also a wrapper around the WaterPropsIAPWS class
* which provides the calculations for the equation of
* state properties for water.
*
* In particular, this class house routine for the calculation
* of the dielectric constant of water
*
* Most if not all of the member functions are static.
*/
class WaterProps {
@ -59,16 +78,21 @@ namespace Cantera {
WaterProps& operator=(const WaterProps& b);
//! Simple calculation of water density at atmospheric pressure.
//! Valid up to boiling point.
//! Simple calculation of water density at atmospheric pressure.
//! Valid up to boiling point.
/*!
* This formulation has no dependence on the pressure and shouldn't
* be used where accuracy is needed.
*
* @param T temperature in kelvin
* @param P Pressure in pascal
* @param ifunc changes what's returned
*
* @return value returned depends on ifunc value:
* ifunc = 0 Returns the density in kg/m^3
* ifunc = 1 returns the derivative of the density wrt T.
* ifunc = 2 returns the derivative of the density wrt P.
* ifunc = 3 returns the 2nd derivative of the density wrt T
*
* Note -> needs augmenting with a T,P implementation.
* ifunc = 2 returns the 2nd derivative of the density wrt T
* ifunc = 3 returns the derivative of the density wrt P.
*
* Verification:
* Agrees with the CRC values (6-10) for up to 4 sig digits.
@ -77,51 +101,64 @@ namespace Cantera {
*/
static double density_T(double T, double P, int ifunc);
/**
* Dielectric constant for water:
* Bradley-Pitzer equation for the dielectric constant
* of water as a function of temperature and pressure.
//! Bradley-Pitzer equation for the dielectric constant
//! of water as a function of temperature and pressure.
/*!
* Returns the dimensionless relative dielectric constant
* and its derivatives.
*
*
* ifunc = 0 value
* ifunc = 1 Temperature deriviative
* ifunc = 2 second temperature derivative
* Range of validity: 0 to 350C, 0 to 1 kbar pressure
*
* @param T temperature in Kelvin
* @param P Pressure in bar
* @param T temperature (kelvin)
* @param P_pascal pressure in pascal
* @param ifunc changes what's returned from the function
* - ifunc = 0 return value
* - ifunc = 1 return temperature derivative
* - ifunc = 2 return temperature second derivative
* - ifunc = 3 return pressure first derivative
* .
*
* Range of validity 0 to 350C, 0 to 1 kbar pressure
*
* ifunc = 0 return value
* ifunc = 1 return temperature derivative
* @return Depends on the value of ifunc:
* - ifunc = 0 return value
* - ifunc = 1 return temperature derivative
* - ifunc = 2 return temperature second derivative
* - ifunc = 3 return pressure first derivative
* .
*
* Validation:
* Numerical experiments indicate that this function agrees with
* the Archer and Wang data in the CRC p. 6-10 to all 4 significant
* digits shown (0 to 100C).
*
* value at 25C, relEps = 78.38
* value at 25C and 1 atm, relEps = 78.38
*
*/
static double relEpsilon(double T, double P_pascal, int ifunc);
static double relEpsilon(double T, double P_pascal, int ifunc = 0);
/**
* ADebye calculates the value of A_Debye as a function
* of temperature and pressure according to relations
* that take into account the temperature and pressure
* dependence of the water density and dieletric constant.
//! ADebye calculates the value of A_Debye as a function
//! of temperature and pressure according to relations
//! that take into account the temperature and pressure
//! dependence of the water density and dieletric constant.
/*!
* The A_Debye expression appears on the top of the
* ln actCoeff term in the general Debye-Huckel expression
* It depends on temperature and pressure. And, therefore,
* most be recalculated whenever T or P changes.
* The units returned by this expression are sqrt(kg/gmol).
*
*
* A_Debye -> this expression appears on the top of the
* ln actCoeff term in the general Debye-Huckel
* expression
* It depends on temperature. And, therefore,
* most be recalculated whenever T or P changes.
*
* A_Debye = (1/8Pi) sqrt(2Na dw/1000)
* (e e/(epsilon RT)^3/2
* \f[
* A_{Debye} = \frac{1}{8 \pi} \sqrt{\frac{2 N_{Avog} \rho_w}{1000}}
* {\left(\frac{e^2}{\epsilon k_{boltz} T}\right)}^{\frac{3}{2}}
* \f]
*
* Units = sqrt(kg/gmol)
*
* Nominal value = 1.172576 sqrt(kg/gmol)
* based on:
* Nominal value at 25C and 1atm = 1.172576 sqrt(kg/gmol).
*
* Based on:
* epsilon/epsilon_0 = 78.54
* (water at 25C)
* epsilon_0 = 8.854187817E-12 C2 N-1 m-2
@ -132,30 +169,75 @@ namespace Cantera {
* B_Debye = 3.28640E9 sqrt(kg/gmol)/m
* Na = 6.0221415E26
*
* @param T Temperature (kelvin)
* @param P pressure (pascal)
* @param ifunc Changes what's returned from the routine:
* - ifunc = 0 return value
* - ifunc = 1 return temperature derivative
* - ifunc = 2 return temperature second derivative
* - ifunc = 3 return pressure first derivative
* .
*
* @return Returns a single double whose meaning depends on ifunc:
* - ifunc = 0 return value
* - ifunc = 1 return temperature derivative
* - ifunc = 2 return temperature second derivative
* - ifunc = 3 return pressure first derivative
* .
*
* Verification:
* With the epsRelWater value from the BP relation,
* and the water density from the WaterDens function,
*
* With the epsRelWater value from the Bradley-Pitzer relation,
* and the water density from the density_IAPWS() function,
* The A_Debye computed with this function agrees with
* the Pitzer table p. 99 to 4 significant digits at 25C.
* and 20C. (Aphi = ADebye/3)
*/
double ADebye(double T, double P, int ifunc);
//! Returns the saturation pressure given the temperature
/*!
* @param T temperature (kelvin)
* @return returns the saturation pressure (pascal)
*/
double satPressure(double T);
//! Returns the density of water
/*!
* @param T Temperature (kelvin)
* @param P pressure (pascal)
*/
double density_IAPWS(double T, double P);
//! returns the coefficient of thermal expansion
/*!
* @param T Temperature (kelvin)
* @param P pressure (pascal)
*/
double coeffThermalExp_IAPWS(double T, double P);
//! Returns the isothermal compressibility of water
/*!
* @param T temperature in kelvin
* @param P pressure in pascal
*/
double isothermalCompressibility_IAPWS(double T, double P);
protected:
//! Pointer to the WaterPropsIAPWS object
/*!
* this pointer points to the water object.
*/
WaterPropsIAPWS *m_waterIAPWS;
//! true if we own the WaterPropsIAPWS object
bool m_own_sub;
};
//@}
}