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-> Worked on the header
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Harry Moffat 2007-06-18 16:12:41 +00:00
parent faa637d25a
commit c12e390f02
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195
Cantera/src/thermo/HMWSoln.h
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@ -330,7 +330,7 @@ namespace Cantera {
* \f[
* \begin{array}{cclc}
* \frac{G^{ex}}{\tilde{M}_o n_o RT} &= &
* \left( \frac{4AI}{3b} \right) \ln(1 + b \sqrt{I})
* \left( \frac{4A_{Debye}I}{3b} \right) \ln(1 + b \sqrt{I})
* + 2 \sum_c \sum_a m_c m_a B_{ca}
* + \sum_c \sum_a m_c m_a Z C_{ca}
* \\&&
@ -477,7 +477,7 @@ namespace Cantera {
* which is equal to
*
* \f[
* A_{\phi} = \frac{A}{3}
* A_{\phi} = \frac{A_{Debye}}{3}
* \f]
*
* In the above formulas, \f$ \Phi'_{c{c'}} \f$ and \f$ \Phi'_{a{a'}} \f$ are the
@ -576,28 +576,41 @@ namespace Cantera {
* to be adequate to describe how the excess gibbs free energy values for
* the binary salt changes with respect to temperature.
* The following functional form
* was used to fit the temperature dependence of the Pitzer Coefficients.
* was used to fit the temperature dependence of the Pitzer Coefficients
* for each cation - anion pair, M X.
*
* \f[
* \beta^{(0)} = q_1 + q_2 \left( \frac{1}{T} - \frac{1}{T_r}\right)
* + q_3 \ln \left( \frac{T}{T_r} \right)
* + q_4 \left( T - T_r \right)
+ + q_5 \left( T^2 - T_r^2 \right)
* \beta^{(0)}_{MX} = q^{b0}_0
* + q^{b0}_1 \left( T - T_r \right)
* + q^{b0}_2 \left( T^2 - T_r^2 \right)
* + q^{b0}_3 \left( \frac{1}{T} - \frac{1}{T_r}\right)
* + q^{b0}_4 \ln \left( \frac{T}{T_r} \right)
* \f]
* \f[
* \beta^{(1)} = q_6 + q_9 \left( T - T_r \right) + q_{10} \left( T^2 - T_r^2 \right)
* \beta^{(1)}_{MX} = q^{b1}_0 + q^{b1}_1 \left( T - T_r \right)
* + q^{b1}_{2} \left( T^2 - T_r^2 \right)
* \f]
* \f[
* C^{\phi} = q_{11} ++ q_{12} \left( \frac{1}{T} - \frac{1}{T_r}\right)
* + q_{13} \ln \left( \frac{T}{T_r} \right) + + q_{14} \left( T - T_r \right)
* C^{\phi}_{MX} = q^{Cphi}_0
* + q^{Cphi}_1 \left( T - T_r \right)
* + q^{Cphi}_2 \left( T^2 - T_r^2 \right)
* + q^{Cphi}_3 \left( \frac{1}{T} - \frac{1}{T_r}\right)
* + q^{Cphi}_4 \ln \left( \frac{T}{T_r} \right)
* \f]
*
* where
*
* \f[
* C^{\phi}_{MX} = 2 {\left| z_M z_X \right|}^{1/2} C_{MX}
* \f]
*
*
* In later papers, Pitzer has added additional temperature dependencies
* to all of the other remaining second and third order virial coefficients.
* Some of these dependencies are justified and motivated by theory. Therefore,
* a formalism wherein all of the coefficients in the base theory have
* temperature dependencies associated with them has been implemented into the
* %HMWSoln object.
* temperature dependencies associated with them has been implemented within the
* %HMWSoln object. Much of the formalism, however, has been unexercised.
*
* <H3> Example of the specification of Paramters for the Activity Coefficients </H3>
*
@ -664,14 +677,15 @@ namespace Cantera {
* @endcode
*
*
* <H3> Specification of the Debye Huckel Constants </H3>
* <H3> Specification of the Debye-Huckel Constant </H3>
*
* In the equations above, the formulas for \f$ A_{Debye} \f$ and \f$ B_{Debye} \f$
* are needed. The %DebyeHuckel object uses two methods for specifying these quantities.
* In the equations above, the formula for \f$ A_{Debye} \f$
* is needed. The %HMWSoln object uses two methods for specifying these quantities.
* The default method is to assume that \f$ A_{Debye} \f$ is a constant, given
* in the initialization process, and storred in the
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
* \f$ A_{Debye} \f$ a full function of <I>T</I> and <I>P</I>.
* \f$ A_{Debye} \f$ a full function of <I>T</I> and <I>P</I> and creates nontrivial entries for
* the excess heat capacity, enthalpy, and excess volumes of solution.
*
* \f[
* A_{Debye} = \frac{F e B_{Debye}}{8 \pi \epsilon R T} {\left( C_o \tilde{M}_o \right)}^{1/2}
@ -690,7 +704,6 @@ namespace Cantera {
*
* Units = sqrt(kg/gmol)
*
*
* where
* - \f$ N_a \f$ is Avrogadro's number
* - \f$ \rho_w \f$ is the density of water
@ -714,36 +727,24 @@ namespace Cantera {
*
* An example of a fixed value implementation is given below.
* @code
* <activityCoefficients model="Beta_ij">
* <activityCoefficients model="Pitzer">
* <!-- A_Debye units = sqrt(kg/gmol) -->
* <A_Debye> 1.172576 </A_Debye>
* <!-- B_Debye units = sqrt(kg/gmol)/m -->
* <B_Debye> 3.28640E9 </B_Debye>
* <!-- object description continues -->
* </activityCoefficients>
* @endcode
*
* An example of a variable value implementation is given below.
* An example of a variable value implementation within the %HMWSoln object is given below.
* The model attribute, "water", triggers the full implementation.
*
* @code
* <activityCoefficients model="Beta_ij">
* <activityCoefficients model="Pitzer">
* <!-- A_Debye units = sqrt(kg/gmol) -->
* <A_Debye model="water" />
* <!-- B_Debye units = sqrt(kg/gmol)/m -->
* <B_Debye> 3.28640E9 </B_Debye>
* <!-- object description continues -->
* </activityCoefficients>
* @endcode
*
* An example of a variable value implementation is given below.
*
* @code
* <activityCoefficients model="Beta_ij">
* <A_Debye model="water" />
* <!-- B_Debye units = sqrt(kg/gmol)/m -->
* <B_Debye> 3.28640E9 </B_Debye>
* </activityCoefficients>
* @endcode
*
* Currently, \f$ B_{Debye} \f$ is a constant in the model, specified either by a default
* water value, or through the input file. This may have to be looked at, in the future.
*
* <HR>
* <H2> %Application within %Kinetics Managers </H2>
@ -752,11 +753,12 @@ namespace Cantera {
* For the time being, we have set the standard concentration for all species in
* this phase equal to the default concentration of the solvent at 298 K and 1 atm.
* This means that the
* kinetics operator essentially works on an activities basis, with units specified
* as if it were on a concentration basis.
* kinetics operator essentially works on an activities basis, with units for the
* kinetic rate constant specified
* as if all reactants were on a concentration basis.
*
* For example, a bulk-phase binary reaction between liquid species j and k, producing
* a new liquid species l would have the
* For example, a bulk-phase binary reaction between liquid species <I>j</I> and <I>k</I>, producing
* a new liquid species <I>l</I> would have the
* following equation for its rate of progress variable, \f$ R^1 \f$, which has
* units of kmol m-3 s-1.
*
@ -768,15 +770,15 @@ namespace Cantera {
* C_j^a = C_o a_j \quad and \quad C_k^a = C_o a_k
* \f]
*
* \f$ C_j^a \f$ is the activity concentration of species j, and
* \f$ C_k^a \f$ is the activity concentration of species k. \f$ C_o \f$
* \f$ C_j^a \f$ is the activity concentration of species <I>j</I>, and
* \f$ C_k^a \f$ is the activity concentration of species <I>k</I>. \f$ C_o \f$
* is the concentration of water at 298 K and 1 atm. \f$ a_j \f$ is
* the activity of species j at the current temperature and pressure
* and concentration of the liquid phase. \f$k^1 \f$ has units of m3 kmol-1 s-1.
* the activity of species <I>j</I> at the current temperature and pressure
* and concentration of the liquid phase. \f$k^1 \f$ has units of m<SUP>3</SUP>
* kmol<SUP>-1</SUP> s<SUP>-1</SUP>.
*
*
*
* The reverse rate constant can then be obtained from the law of microscopic reversibility
* The reverse rate constant can then be obtained from the law of microscopic reversibility
* and the equilibrium expression for the system.
*
* \f[
@ -803,32 +805,39 @@ namespace Cantera {
* <H2> Instantiation of the Class </H2>
* <HR>
*
* * The constructor for this phase is NOT located in the default ThermoFactory
* for %Cantera. However, a new %DebyeHuckel object may be created by
* the following code snippets:
* The constructor for this phase is now located in the default ThermoFactory
* for %Cantera. The following code snipet may be used to initialize the phase
* using the default construction technique within %Cantera.
*
* @code
* DebyeHuckel *DH = new DebyeHuckel("DH_NaCl.xml", "NaCl_electrolyte");
* ThermoPhase *HMW = newPhase("HMW_NaCl.xml", "NaCl_electrolyte");
* @endcode
*
*
* A new %HMWSoln object may be created by the following code snippets:
*
* @code
* HMWSoln *HMW = new HMWSoln("HMW_NaCl.xml", "NaCl_electrolyte");
* @endcode
*
* or
*
* @code
* char iFile[80], file_ID[80];
* strcpy(iFile, "DH_NaCl.xml");
* strcpy(iFile, "HMW_NaCl.xml");
* sprintf(file_ID,"%s#NaCl_electrolyte", iFile);
* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
* DebyeHuckel *dh = new DebyeHuckel(*xm);
* HMWSoln *dh = new HMWSoln(*xm);
* @endcode
*
* or by the following call to importPhase():
*
* @code
* char iFile[80], file_ID[80];
* strcpy(iFile, "DH_NaCl.xml");
* strcpy(iFile, "HMW_NaCl.xml");
* sprintf(file_ID,"%s#NaCl_electrolyte", iFile);
* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
* DebyeHuckel dhphase;
* HMWSoln dhphase;
* importPhase(*xm, &dhphase);
* @endcode
*
@ -845,7 +854,7 @@ namespace Cantera {
* @verbatim
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq)
H2O(L) Na+ Cl- H+ OH-
</speciesArray>
<state>
<temperature units="K"> 300 </temperature>
@ -855,38 +864,74 @@ namespace Cantera {
Cl-:3.0
H+:1.0499E-8
OH-:1.3765E-6
NaCl(aq):0.98492
NaOH(aq):3.8836E-6
</soluteMolalities>
</state>
<!-- thermo model identifies the inherited class
from ThermoPhase that will handle the thermodynamics.
-->
<thermo model="DebyeHuckel">
<thermo model="HMW">
<standardConc model="solvent_volume" />
<activityCoefficients model="Beta_ij">
<!-- A_Debye units = sqrt(kg/gmol) -->
<A_Debye> 1.172576 </A_Debye>
<!-- B_Debye units = sqrt(kg/gmol)/m -->
<B_Debye> 3.28640E9 </B_Debye>
<activityCoefficients model="Pitzer" TempModel="complex1">
<!-- Pitzer Coefficients
These coefficients are from Pitzer's main
paper, in his book.
-->
<A_Debye model="water" />
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<DHBetaMatrix>
H+:Cl-:0.27
Na+:Cl-:0.15
Na+:OH-:0.06
</DHBetaMatrix>
<stoichIsMods>
NaCl(aq):-1.0
</stoichIsMods>
<electrolyteSpeciesType>
H+:chargedSpecies
NaCl(aq):weakAcidAssociated
</electrolyteSpeciesType>
<binarySaltParameters cation="Na+" anion="Cl-">
<beta0> 0.0765, 0.008946, -3.3158E-6,
-777.03, -4.4706
</beta0>
<beta1> 0.2664, 6.1608E-5, 1.0715E-6 </beta1>
<beta2> 0.0 </beta2>
<Cphi> 0.00127, -4.655E-5, 0.0,
33.317, 0.09421
</Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="H+" anion="Cl-">
<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0</beta0>
<beta1> 0.2945, 0.0, 0.0 </beta1>
<beta2> 0.0 </beta2>
<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="Na+" anion="OH-">
<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1> 0.253, 0.0, 0.0 </beta1>
<beta2> 0.0 </beta2>
<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<thetaAnion anion1="Cl-" anion2="OH-">
<Theta> -0.05 </Theta>
</thetaAnion>
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
<Theta> -0.05 </Theta>
<Psi> -0.006 </Psi>
</psiCommonCation>
<thetaCation cation1="Na+" cation2="H+">
<Theta> 0.036 </Theta>
</thetaCation>
<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
<Theta> 0.036 </Theta>
<Psi> -0.004 </Psi>
</psiCommonAnion>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
</phase>
@endverbatim
*

1
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -17,7 +17,6 @@
*/
#include "HMWSoln.h"
//#include "importCTML.h"
#include "ThermoFactory.h"
#include "WaterProps.h"
#include "WaterPDSS.h"