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-> Worked on the header, trying to document the format of the
     XML input file.
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Harry Moffat 2007-06-19 14:54:51 +00:00
parent 962bc69253
commit d672421cf3
1 changed files with 60 additions and 9 deletions
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69
Cantera/src/thermo/HMWSoln.h
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@ -487,8 +487,8 @@ namespace Cantera {
* The function \f$ B'_{MX} \f$ is defined as:
*
* \f[
* B'_{MX} = \left( \frac{\beta^1_{MX} h(\alpha \sqrt{I})}{I} \right)
* \left( \frac{\beta^2_{MX} h(\alpha \sqrt{I})}{I} \right)
* B'_{MX} = \left( \frac{\beta^1_{MX} h(\alpha^1_{MX} \sqrt{I})}{I} \right)
* \left( \frac{\beta^2_{MX} h(\alpha^2_{MX} \sqrt{I})}{I} \right)
* \f]
*
* where \f$ h(x) \f$ is defined as
@ -541,8 +541,8 @@ namespace Cantera {
* It can be shown that the expression
*
* \f[
* B^{\phi}_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} \exp{(- \alpha_1 \sqrt{I})}
* + \beta^{(2)}_{ca} \exp{(- \alpha_2 \sqrt{I})}
* B^{\phi}_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} \exp{(- \alpha^1_{ca} \sqrt{I})}
* + \beta^{(2)}_{ca} \exp{(- \alpha^2_{ca} \sqrt{I})}
* \f]
*
* is consistent with the expression \f$ B_{ca}\f$ in the \f$ G^{ex}\f$ expression
@ -604,19 +604,70 @@ namespace Cantera {
* 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 within the
* %HMWSoln object. Much of the formalism, however, has been unexercised.
* 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>
* In the %HMWSoln object, the temperature dependence of the Pitzer
* parameters are specified in the following way.
*
* - PIZTER_TEMP_CONSTANT - string name "CONSTANT"
* - Assumes that all coefficients are independent of temperature
* and pressure
* - PIZTER_TEMP_COMPLEX1 - string name "COMPLEX" or "COMPLEX1"
* - Uses the full temperature dependence for the
* \f$\beta^{(0)}_{MX} \f$ (5 coeffs),
* the \f$\beta^{(1)}_{MX} \f$ (3 coeffs),
* and \f$ C^{\phi}_{MX} \f$ (5) coefficients described above.
* There are
* - PITZER_TEMP_LINEAR - string name "LINEAR"
* - Uses just the temperature dependence for the
* \f$\beta^{(0)}_{MX} \f$, the \f$\beta^{(1)}_{MX} \f$,
* and \f$ C^{\phi}_{MX} \f$ coefficients described above.
* There are 2 coefficients for each term.
*
* The temperature dependence is specified in an attributes field
* in the <TT> activityCoefficients </TT> XML block,
* called <TT> TempModel </TT>. Permissible values for that
* attribute are <TT> CONSTANT, COMPLEX1</TT>, and <TT> LINEAR.</TT>
*
* The specification of the binary interaction between a cation and
* an anion is given by the coefficients, \f$ B_{MX}\f$ and
* \f$ C_{MX}\f$
* The specification of \f$ B_{MX}\f$ is a function of
* \f$\beta^{(0)}_{MX} \f$, \f$\beta^{(1)}_{MX} \f$,
* \f$\beta^{(2)}_{MX} \f$, \f$\alpha^{(1)}_{MX} \f$, and
* \f$\alpha^{(2)}_{MX} \f$.
* \f$ C_{MX}\f$ is calculated from \f$C^{\phi}_{MX} \f$
* from the formula above.
* All of the underlying coefficients are specified in the
* XML element block <TT> binarySaltParameters </TT>, which
* has the attribute <TT> cation </TT> and <TT> anion </TT>
* to identify the interaction. XML elements named
* <TT> beta0, beta1, beta2, Cphi, Alpha1, Alpha2 </TT>
* within each <TT> binarySaltParameters </TT> block
* specify the parameters. Within each of these blocks
* multiple parameters describing temperature or pressure
* dependence are serially listed in the order that they
* appear in the equation in this document. An example of
* the <TT> beta0 </TT> block that fits the <TT> COMPLEX1 </TT> temperature
* dependence given above is
*
* @code
<beta0> q0, q1, q2, q3, q4 </beta0>
* @endcode
*
* <H3> Example of the specification of Parameters for the Activity
* Coefficients </H3>
*
* An example is given below.
*
* An example <TT> activityCoefficients </TT> XML block for this formulation is supplied below
* An example <TT> activityCoefficients </TT> XML block for this
* formulation is supplied below
*
* @code
<activityCoefficients model="Pitzer" TempModel="complex1">