Doxygen update
-worked on the header
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1 changed files with 69 additions and 4 deletions
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@ -657,11 +657,76 @@ namespace Cantera {
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* the <TT> beta0 </TT> block that fits the <TT> COMPLEX1 </TT> temperature
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* dependence given above is
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*
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* @code
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<beta0> q0, q1, q2, q3, q4 </beta0>
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* @code
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* <binarySaltParameters cation="Na+" anion="OH-">
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<beta0> q0, q1, q2, q3, q4 </beta0>
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<\binarySaltParameters>
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* @endcode
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*
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* <H3> Mixing Parameters </H3>
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* <H3> Like-Charged Binary Ion Parameters and the Mixing Parameters </H3>
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*
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* The previous section contained the functions, \f$ \Phi_{c{c'}} \f$,
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* \f$ \Phi_{a{a'}} \f$ and their derivatives wrt the
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* ionic strength, \f$ \Phi'_{c{c'}} \f$ and \f$ \Phi'_{a{a'}} \f$.
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* Part of these terms come from theory.
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*
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* Since like charged ions repel each other and are generally
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* not near each other, the virial coefficients for same-charged ions
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* are small. However, Pitzer doesn't ignore these in his
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* formulation. Relatively larger and longer range terms between
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* like-charged ions exist however, which appear only for
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* unsymmetrical mixing of same-sign charged ions with different
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* charges. \f$ \Phi_{ij} \f$, where \f$ ij \f$ is either \f$ a{a'} \f$
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* or \f$ c{c'} \f$ is given by
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*
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* \f[
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* \Phi_{i{j}} = \Theta_{ij} + \,^E\Theta_{ij}(I)
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* \f]
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*
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* \f$ \Theta_{ij} \f$ is the small virial coefficient expansion term.
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* Dependent in general on temperature and pressure, it's ionic
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* strength dependence is ignored in Pitzer's approach.
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* \f$ \,^E\Theta_{ij}(I) \f$ accounts for the electrostatic
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* unsymmetrical mixing effects and is depeendnet only on the
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* charges of the ions i, j, the total ionic strength and on
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* the dielectric constant and density of the solvent.
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* This seems to be a relatively well-documented part of the theory.
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* They theory below comes from Pitzer summation (Pitzer) in the
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* appendix. It's also mentioned in bethke's book (Bethke), and
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* the equations are summarized in Harvie & Weare (1980).
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* Within the code, \f$ \,^E\Theta_{ij}(I) \f$ is evaluated according
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* to the algorithm described in Appendix B [Pitzer] as
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*
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* \f[
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* \,^E\Theta_{ij}(I) = \left( \frac{z_i z_j}{4I} \right)
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* \left( J(x_{ij}) - \frac{1}{2} J(x_{ii})
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* - \frac{1}{2} J(x_{jj}) \right)
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* \f]
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*
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* where \f$ x_{ij} = 6 z_i z_j A_{\phi} \sqrt{I} \f$ and
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*
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* \f[
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* J(x) = \frac{1}{x} \int_0^{\infty}{\left( 1 + q +
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* \frac{1}{2} q^2 - e^q \right) y^2 dy}
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* \f]
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*
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* and \f$ q = - (\frac{x}{y}) e^{-y} \f$. \f$ J(x) \f$ is evaluated by
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* numerical integration.
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*
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* The \f$ \Theta_{ij} \f$ term is a constant that is specified
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* by the XML element <TT> thetaCation </TT> and
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* <TT> thetaAnion </TT>, which
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* has the attribute <TT> cation1 </TT>, <TT> cation2 </TT> and
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* <TT> anion1 </TT>, <TT> anion2 </TT> respectively
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* to identify the interaction. No temperature or
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* pressure dependence of this parameter is currently allowed.
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* An example of the block is biven below
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*
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* @code
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<thetaCation cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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</thetaCation>
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@endcode
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*
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*
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* <H3> Ternary Pitzer Parameters </H3>
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@ -671,7 +736,7 @@ namespace Cantera {
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*
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*
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* <H3> Example of the Specification of Parameters for the Activity
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* Coefficients </H3>
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* Coefficients </H3>
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*
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* An example is given below.
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*
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