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Worked on the header.
Change of LambdaNeutral XML input section
  changed the attributes to species1 and species2 to be more in tune
  with the conventions in the rest of the input file. I don't think
  this section is used anywhere yet
This commit is contained in:
Harry Moffat 2007-06-26 17:03:18 +00:00
parent 7f971b52d3
commit 7e693cdf81
2 changed files with 67 additions and 15 deletions
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67
Cantera/src/thermo/HMWSoln.h
View file

@ -449,8 +449,8 @@ namespace Cantera {
* \f[
* \ln(\gamma_M^\triangle) = -z_M^2(F) + \sum_a m_a \left( 2 B_{Ma} + Z C_{Ma} \right)
* + z_M \left( \sum_a \sum_c m_a m_c C_{ca} \right)
* + \sum_c m_c \left[ 2 \Phi_{Mc} + \sum_a m_a \psi_{Mca} \right]
* + \sum_{a < a'} \sum m_a m_{a'} \psi_{Ma{a'}}
* + \sum_c m_c \left[ 2 \Phi_{Mc} + \sum_a m_a \Psi_{Mca} \right]
* + \sum_{a < a'} \sum m_a m_{a'} \Psi_{Ma{a'}}
* + 2 \sum_n m_n \lambda_{nM}
* \f]
*
@ -459,8 +459,8 @@ namespace Cantera {
* \f[
* \ln(\gamma_X^\triangle) = -z_X^2(F) + \sum_a m_c \left( 2 B_{cX} + Z C_{cX} \right)
* + \left|z_X \right| \left( \sum_a \sum_c m_a m_c C_{ca} \right)
* + \sum_a m_a \left[ 2 \Phi_{Xa} + \sum_c m_c \psi_{cXa} \right]
* + \sum_{c < c'} \sum m_c m_{c'} \psi_{c{c'}X}
* + \sum_a m_a \left[ 2 \Phi_{Xa} + \sum_c m_c \Psi_{cXa} \right]
* + \sum_{c < c'} \sum m_c m_{c'} \Psi_{c{c'}X}
* + 2 \sum_n m_n \lambda_{nM}
* \f]
* where the function \f$ F \f$ is given by
@ -607,7 +607,8 @@ namespace Cantera {
*
* 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,
* 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
* within the %HMWSoln object. Much of the formalism, however,
@ -720,7 +721,7 @@ namespace Cantera {
* <TT> anion1 </TT>, <TT> anion2 </TT> respectively
* to identify the interaction. No temperature or
* pressure dependence of this parameter is currently allowed.
* An example of the block is biven below
* An example of the block is presented below.
*
* @code
<thetaCation cation1="Na+" cation2="H+">
@ -731,9 +732,59 @@ namespace Cantera {
*
* <H3> Ternary Pitzer Parameters </H3>
*
* The \f$ \Psi_{c{c'}a} \f$ and \f$ \Psi_{ca{a'}} \f$ terms
* represent ternary interactions between two cations and
* an anion and two anions and a cation, respectively.
* In Pitzer's implementation these terms are usually small
* in absolute size. Currently these parameters do not have
* any dependence on temperature, pressure, or ionic strength.
*
* Their values are input using the XML element
* <TT> psiCommonCation </TT> and <TT> psiCommonAnion </TT>.
* The species id's are specified in attribute fields in
* the XML element. The fields <TT>cation</TT>,
* <TT> anion1</TT>, and <TT> anion2</TT>
* are used for <TT>psiCommonCation</TT>. The fields <TT> anion</TT>,
* <TT>cation1</TT> and <TT>cation2</TT> are used for
* <TT> psiCommonAnion</TT>. An example block is given below.
* The <TT> Theta </TT> field below is a duplicate of the
* <TT> thetaAnion </TT> field mentioned above. The two fields
* are input into the same block for convenience, and because
* their data are highly correlated, in practice.
* It is an error for the
* two blocks to specify different information about
* thetaAnion (or thetaCation) in different blocks. It's
* ok to specify duplicate but consistent information
* in multiple blocks.
*
* @code
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
<Theta> -0.05 </Theta>
<Psi> -0.006 </Psi>
</psiCommonCation>
@endcode
*
* <H3> Treatment of Neutral Species </H3>
*
* Binary virial-coefficient-like interactions between two neutral
* species may be specified in the \f$ \lambda_{mn} \f$ terms
* that appear in the formulas above.
* Currently these interactions are independent of temperature,
* pressure, and ionic strength. Also, currently, the neutrality
* of the species are not checked. Therefore, this interaction
* may involve charged species in the solution as well.
* The identity of the species is specified by the
* <TT>species1</TT> and <TT>species2</TT> attributes to the XML
* <TT>lambdaNeutral</TT> node. These terms are symmetrical;
* <TT>species1</TT> and <TT>species2</TT> may be reversed and
* the term will be the same. An example is given below.
*
* @code
<lambdaNeutral species1="CO2" species2="CH4">
<lambda> 0.05 </lambda>
</lambdaNeutral>
@endcode
*
* <H3> Example of the Specification of Parameters for the Activity
* Coefficients </H3>
@ -2693,8 +2744,8 @@ namespace Cantera {
*/
mutable vector_fp m_d2lnActCoeffMolaldT2;
//! Derivative of the Logarithm of the activity coefficients on the molality
//! scale wrt P
//! Derivative of the Logarithm of the activity coefficients on the
//! molality scale wrt P
/*!
* index is the species index
*/

15
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -350,7 +350,7 @@ namespace Cantera {
}
}
/**
/*
* Process an XML node called "readXMLPsiCommonCation".
* This node contains all of the parameters necessary to describe
* the binary interactions between two anions and one common cation.
@ -403,7 +403,7 @@ namespace Cantera {
throw CanteraError("HMWSoln::readXMLPsiCommonCation",
"anion2 charge problem");
}
int n = iSpecies * m_kk + jSpecies;
int counter = m_CounterIJ[n];
int num = BinSalt.nChildren();
@ -547,13 +547,13 @@ namespace Cantera {
}
double *charge = DATA_PTR(m_speciesCharge);
string stemp;
string iName = BinSalt.attrib("neutral");
string iName = BinSalt.attrib("species1");
if (iName == "") {
throw CanteraError("HMWSoln::readXMLLambdaNeutral", "no neutral attrib");
throw CanteraError("HMWSoln::readXMLLambdaNeutral", "no species1 attrib");
}
string jName = BinSalt.attrib("speciesj");
string jName = BinSalt.attrib("species2");
if (jName == "") {
throw CanteraError("HMWSoln::readXMLLambdaNeutral", "no speciesj attrib");
throw CanteraError("HMWSoln::readXMLLambdaNeutral", "no species2 attrib");
}
/*
* Find the index of the species in the current phase. It's not
@ -564,7 +564,8 @@ namespace Cantera {
return;
}
if (charge[iSpecies] != 0) {
throw CanteraError("HMWSoln::readXMLLambdaNeutral", "neutral charge problem");
throw CanteraError("HMWSoln::readXMLLambdaNeutral",
"neutral charge problem");
}
int jSpecies = speciesIndex(jName);
if (jSpecies < 0) {