research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

documentation update

Browse source
This commit is contained in:
Harry Moffat 2008-05-26 15:26:18 +00:00
parent af1828a83c
commit 35819862c8
1 changed files with 100 additions and 3 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

103
Cantera/src/equil/vcs_solve.h
View file

@ -237,9 +237,106 @@ public:
*/
int vcs_species_type(const int kspec) const;
void vcs_chemPotPhase(int iph, const double *const molNum,
//! We calculate the dimensionless chemical potentials of all species
//! in a single phase.
/*!
* We calculate the dimensionless chemical potentials of all species
* in a single phase.
*
* Note, for multispecies phases which are currently zeroed out,
* the chemical potential is filled out with the standard chemical
* potential.
*
* For species in multispecies phases whose concentration is zero,
* we need to set the mole fraction to a very low value.
* It's chemical potential
* is then calculated using the VCS_DELETE_MINORSPECIES_CUTOFF concentration
* to keep numbers positive.
*
* Formula:
* ---------------
*
* Ideal Mixtures:
*
* m_feSpecies(I) = m_SSfeSpecies(I) + ln(z(I)) - ln(m_tPhaseMoles[iph])
* + m_chargeSpecies[I] * Faraday_dim * m_phasePhi[iphase];
*
*
* ( This is equivalent to the adding the log of the
* mole fraction onto the standard chemical
* potential. )
*
* Non-Ideal Mixtures:
* ActivityConvention = 0:
*
* m_feSpecies(I) = m_SSfeSpecies(I)
* + ln(ActCoeff[I] * z(I)) - ln(m_tPhaseMoles[iph])
* + m_chargeSpecies[I] * Faraday_dim * m_phasePhi[iphase];
*
* ( This is equivalent to the adding the log of the
* mole fraction multiplied by the activity coefficient
* onto the standard chemical potential. )
*
* ActivityConvention = 1: -> molality activity formulation
*
* m_feSpecies(I) = m_SSfeSpecies(I)
* + ln(ActCoeff[I] * z(I)) - ln(m_tPhaseMoles[iph])
* - ln(Mnaught * m_units)
* + m_chargeSpecies[I] * Faraday_dim * m_phasePhi[iphase];
*
* note: m_SSfeSpecies(I) is the molality based standard state.
* However, ActCoeff[I] is the molar based activity coefficient
* We have used the formulas;
*
* ActCoeff_M[I] = ActCoeff[I] / Xmol[N]
* where Xmol[N] is the mole fraction of the solvent
* ActCoeff_M[I] is the molality based act coeff.
*
* note: This is equivalent to the "normal" molality formulation:
*
* m_feSpecies(I) = m_SSfeSpecies(I)
* + ln(ActCoeff_M[I] * m(I))
* + m_chargeSpecies[I] * Faraday_dim * m_phasePhi[iphase]
* where m[I] is the molality of the ith solute
*
* m[I] = Xmol[I] / ( Xmol[N] * Mnaught * m_units)
*
*
* note: z(I)/tPhMoles_ptr[iph] = Xmol[i] is the mole fraction
* of i in the phase.
*
*
* NOTE:
* As per the discussion in vcs_dfe(), for small species where the mole
* fraction is small:
*
* z(i) < VCS_DELETE_MINORSPECIES_CUTOFF
*
* The chemical potential is calculated as:
*
* m_feSpecies(I) = m_SSfeSpecies(I)
* + ln(ActCoeff[i](VCS_DELETE_MINORSPECIES_CUTOFF))
*
* Input
* --------
* iph : Phase to be calculated
* molNum(i) : Number of moles of species i
* (VCS species order)
* ff : standard state chemical potentials. These are the
* chemical potentials of the standard states at
* the same T and P as the solution.
* (VCS species order)
* Output
* -------
* ac[] : Activity coefficients for species in phase
* (VCS species order)
* mu_i[] : Dimensionless chemical potentials for phase species
* (VCS species order)
*
*/
void vcs_chemPotPhase(const int iph, const double *const molNum,
double * const ac, double * const mu_i,
bool do_deleted = false);
const bool do_deleted = false);
//! Calculalte the dimensionless chemical potentials of all species or
//! of certain groups of species, at a fixed temperature and pressure.
@ -890,7 +987,7 @@ private:
*/
int vcs_add_all_deleted();
int recheck_deleted(void);
int recheck_deleted();
//! Alternative treatment for the update of a minor species
/*!