From d672421cf352865afc61d0c168b57d571e4aecac Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Tue, 19 Jun 2007 14:54:51 +0000 Subject: [PATCH] Doxygen Update -> Worked on the header, trying to document the format of the XML input file. --- Cantera/src/thermo/HMWSoln.h | 69 +++++++++++++++++++++++++++++++----- 1 file changed, 60 insertions(+), 9 deletions(-) diff --git a/Cantera/src/thermo/HMWSoln.h b/Cantera/src/thermo/HMWSoln.h index aa38d009b..78394e2ce 100644 --- a/Cantera/src/thermo/HMWSoln.h +++ b/Cantera/src/thermo/HMWSoln.h @@ -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. * - *

Example of the specification of Paramters for the Activity Coefficients

+ * 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 activityCoefficients XML block, + * called TempModel . Permissible values for that + * attribute are CONSTANT, COMPLEX1, and LINEAR. + * + * 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 binarySaltParameters , which + * has the attribute cation and anion + * to identify the interaction. XML elements named + * beta0, beta1, beta2, Cphi, Alpha1, Alpha2 + * within each binarySaltParameters 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 beta0 block that fits the COMPLEX1 temperature + * dependence given above is + * + * @code + q0, q1, q2, q3, q4 + * @endcode + * + *

Example of the specification of Parameters for the Activity + * Coefficients

* * An example is given below. * - * An example activityCoefficients XML block for this formulation is supplied below + * An example activityCoefficients XML block for this + * formulation is supplied below * * @code