Roughed in a new derivative routine for activity coefficients
that has the proper format. We have yet to implement this format.
This commit is contained in:
Harry Moffat
parent
24d179c6c5
commit
f18989a7be
1 changed files with 104 additions and 76 deletions
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@ -847,6 +847,17 @@ namespace Cantera {
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doublereal maxTemp(int k = -1) const {
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return m_spthermo->maxTemp(k);
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}
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//! Returns the chargeNeutralityNecessity boolean
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/*!
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* Some phases must have zero net charge in order for their thermodynamics functions to be valid.
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* If this is so, then the value returned from this function is true.
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* If this is not the case, then this is false. Now, ideal gases have this parameter set to false,
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* while solution with molality-based activity coefficients have this parameter set to true.
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*/
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bool chargeNeutralityNecessary() const {
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return m_chargeNeutralityNecessary;
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}
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/**
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* @}
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@ -884,66 +895,6 @@ namespace Cantera {
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return err("cv_mole");
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}
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//! Get the change in activity coefficients w.r.t. change in state (temp, mole fraction, etc.) along
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//! a line in parameter space or along a line in physical space
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/*!
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*
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* @param dTds Input of temperature change along the path
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* @param dXds Input vector of changes in mole fraction along the path. length = m_kk
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* Along the path length it must be the case that the mole fractions sum to one.
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* @param dlnActCoeffds Output vector of the directional derivatives of the
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* log Activity Coefficients along the path. length = m_kk
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* units are 1/units(s). if s is a physical coordinate then the units are 1/m.
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*/
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virtual void getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds,
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doublereal *dlnActCoeffds) const {
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err("getdlnActCoeffds");
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}
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//! Get the array of log concentration-like derivatives of the
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//! log activity coefficients
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/*!
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* This function is a virtual method. For ideal mixtures
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* (unity activity coefficients), this can return zero.
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* Implementations should take the derivative of the
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* logarithm of the activity coefficient with respect to the
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* logarithm of the concentration-like variable (i.e. mole fraction)
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* that represents the standard state.
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* This quantity is to be used in conjunction with derivatives of
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* that concentration-like variable when the derivative of the chemical
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* potential is taken.
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*
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* units = dimensionless
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*
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* @param dlnActCoeffdlnX Output vector of derivatives of the
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* log Activity Coefficients. length = m_kk
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*/
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virtual void getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const {
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err("getdlnActCoeffdlnX");
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}
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//! Get the array of log concentration-like derivatives of the
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//! log activity coefficients
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/*!
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* This function is a virtual method. For ideal mixtures
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* (unity activity coefficients), this can return zero.
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* Implementations should take the derivative of the
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* logarithm of the activity coefficient with respect to the
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* logarithm of the concentration-like variable (i.e. moles)
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* that represents the standard state.
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* This quantity is to be used in conjunction with derivatives of
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* that concentration-like variable when the derivative of the chemical
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* potential is taken.
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*
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* units = dimensionless
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*
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* @param dlnActCoeffdlnN Output vector of derivatives of the
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* log Activity Coefficients. length = m_kk
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*/
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virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
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err("getdlnActCoeffdlnN");
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}
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/**
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* @}
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@ -2098,24 +2049,99 @@ namespace Cantera {
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*/
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virtual void setStateFromXML(const XML_Node& state);
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//@}
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//! Returns the chargeNeutralityNecessity boolean
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/*!
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* Some phases must have zero net charge in order for
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* their thermodynamics functions to be valid.
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* If this is so, then the value returned from this
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* function is true.
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* If this is not the case, then this is false.
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* Now, ideal gases have this parameter set to false,
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* while solution with molality-based activity
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* coefficients have this parameter set to true.
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/**
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* @}
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* @name Derivatives of Thermodynamic Variables needed for Applications
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* @{
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*/
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bool chargeNeutralityNecessary() const {
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return m_chargeNeutralityNecessary;
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//! Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along
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//! a line in parameter space or along a line in physical space
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/*!
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*
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* @param dTds Input of temperature change along the path
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* @param dXds Input vector of changes in mole fraction along the path. length = m_kk
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* Along the path length it must be the case that the mole fractions sum to one.
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* @param dlnActCoeffds Output vector of the directional derivatives of the
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* log Activity Coefficients along the path. length = m_kk
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* units are 1/units(s). if s is a physical coordinate then the units are 1/m.
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*/
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virtual void getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds,
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doublereal *dlnActCoeffds) const {
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err("getdlnActCoeffds");
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}
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//! Get the array of log concentration-like derivatives of the
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//! log activity coefficients
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/*!
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* This function is a virtual method. For ideal mixtures
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* (unity activity coefficients), this can return zero.
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* Implementations should take the derivative of the
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* logarithm of the activity coefficient with respect to the
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* logarithm of the concentration-like variable (i.e. mole fraction)
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* that represents the standard state.
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* This quantity is to be used in conjunction with derivatives of
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* that concentration-like variable when the derivative of the chemical
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* potential is taken.
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*
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* units = dimensionless
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*
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* @param dlnActCoeffdlnX Output vector of derivatives of the
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* log Activity Coefficients. length = m_kk
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*/
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virtual void getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const {
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err("getdlnActCoeffdlnX");
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}
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//! Get the array of log concentration-like derivatives of the
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//! log activity coefficients
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/*!
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* This function is a virtual method. For ideal mixtures
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* (unity activity coefficients), this can return zero.
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* Implementations should take the derivative of the
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* logarithm of the activity coefficient with respect to the
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* logarithm of the concentration-like variable (i.e. moles)
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* that represents the standard state.
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* This quantity is to be used in conjunction with derivatives of
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* that concentration-like variable when the derivative of the chemical
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* potential is taken.
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*
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* units = dimensionless
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*
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* @param dlnActCoeffdlnN Output vector of derivatives of the
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* log Activity Coefficients. length = m_kk
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*/
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virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
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err("getdlnActCoeffdlnN");
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}
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//! Get the array of derivatives of the log activity coefficients with respect to the species mole numbers
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/*!
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* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
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* species mole number (with all other species mole numbers held constant)
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*
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* units = 1 / kmol
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*
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* dlnActCoeffdN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
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* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
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*
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* \f[
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* \frac{d \ln(\gamma_m) }{d n_k }\Bigg|_{n_i}
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* \f]
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*
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* @param ld Number of rows in the matrix
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* @param dlnActCoeffdN Output vector of derivatives of the
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* log Activity Coefficients. length = m_kk * m_kk
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*/
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virtual void getdlnActCoeffdN(const int ld, doublereal * const dlnActCoeffdN) const {
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err("getdlnActCoeffdN");
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}
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/**
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* @}
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* @name Printing
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* @{
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*/
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//! returns a summary of the state of the phase as a string
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/*!
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@ -2130,7 +2156,9 @@ namespace Cantera {
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* the phase
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*/
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virtual void reportCSV(std::ofstream& csvFile) const;
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//@}
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protected:
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//! Pointer to the calculation manager for species
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