Add C++ and Cython support for computing elemental mass/mole fractions
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Thomas Fiala
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5 changed files with 148 additions and 0 deletions
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@ -526,6 +526,41 @@ public:
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//! is the number of species in the phase.
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virtual void setConcentrations(const doublereal* const conc);
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//! Elemental mass fraction of element m
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/*!
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* The elemental mass fraction \f$Z_{\mathrm{mass},m}\f$ of element \f$m\f$
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* is defined as
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* \f[
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* Z_{\mathrm{mass},m} = \sum_k \frac{a_{m,k} M_m}{M_k} Y_k
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* \f]
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* with \f$a_{m,k}\f$ being the number of atoms of element \f$m\f$ in
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* species \f$k\f$, \f$M_m\f$ the atomic weight of element \f$m\f$,
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* \f$M_k\f$ the molecular weight of species \f$k\f$, and \f$Y_k\f$
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* the mass fraction of species \f$k\f$.
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*
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* @param[in] m Index of the element within the phase. If m is outside
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* the valid range, an exception will be thrown.
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*
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* @return the elemental mass fraction of element m.
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*/
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doublereal elementalMassFraction(const size_t m) const;
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//! Elemental mole fraction of element m
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/*!
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* The elemental mole fraction \f$Z_{\mathrm{mole},m}\f$ of element \f$m\f$
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* is defined as
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* \f[
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* Z_{\mathrm{mole},m} = \sum_k \frac{a_{m,k}}{\sum_j a_{j,k}} X_k
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* \f]
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* with \f$a_{m,k}\f$ being the number of atoms of element \f$m\f$ in
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* species \f$k\f$and \f$X_k\f$ the mole fraction of species \f$k\f$.
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*
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* @param[in] m Index of the element within the phase. If m is outside the
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* valid range, an exception will be thrown.
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* @return the elemental mole fraction of element m.
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*/
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doublereal elementalMoleFraction(const size_t m) const;
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//! Returns a const pointer to the start of the moleFraction/MW array.
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//! This array is the array of mole fractions, each divided by the mean
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//! molecular weight.
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@ -100,6 +100,8 @@ cdef extern from "cantera/thermo/ThermoPhase.h" namespace "Cantera":
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double moleFraction(string) except +
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double concentration(size_t) except +
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double elementalMassFraction(size_t) except +
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double elementalMoleFraction(size_t) except +
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# state setters
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void setState_TR(double, double) except +
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@ -158,6 +158,53 @@ class FlameBase(Sim1D):
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"""
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return self.profile(self.flame, 'lambda')
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def elemental_mass_fraction(self, m):
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r"""
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Get the elemental mass fraction :math:`Z_{\mathrm{mass},m}` of element
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:math:`m` at each grid point, which is defined as:
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.. math:: Z_{\mathrm{mass},m} = \sum_k \frac{a_{m,k} M_m}{M_k} Y_k
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with :math:`a_{m,k}` being the number of atoms of element :math:`m` in
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species :math:`k`, :math:`M_m` the atomic weight of element :math:`m`,
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:math:`M_k` the molecular weight of species :math:`k`, and :math:`Y_k`
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the mass fraction of species :math:`k`.
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:param m:
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Base element, may be specified by name or by index.
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>>> phase.elemental_mass_fraction('H')
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[1.0, ..., 0.0]
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"""
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vals = np.empty(self.flame.n_points)
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for i in range(self.flame.n_points):
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self.set_gas_state(i)
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vals[i] = self.gas.elemental_mass_fraction(m)
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return vals
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def elemental_mole_fraction(self, m):
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r"""
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Get the elemental mole fraction :math:`Z_{\mathrm{mole},m}` of element
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:math:`m` at each grid point, which is defined as:
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.. math:: Z_{\mathrm{mole},m} = \sum_k \frac{a_{m,k}}{\sum_j a_{j,k}} X_k
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with :math:`a_{m,k}` being the number of atoms of element :math:`m` in
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species :math:`k` and :math:`X_k` the mole fraction of species
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:math:`k`.
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:param m:
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Base element, may be specified by name or by index.
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>>> phase.elemental_mole_fraction('H')
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[1.0, ..., 0.0]
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"""
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vals = np.empty(self.flame.n_points)
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for i in range(self.flame.n_points):
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self.set_gas_state(i)
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vals[i] = self.gas.elemental_mole_fraction(m)
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return vals
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def solution(self, component, point=None):
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"""
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Get the solution at one point or for the full flame domain (if
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@ -328,6 +328,45 @@ cdef class ThermoPhase(_SolutionBase):
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def __set__(self, C):
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self._setArray1(thermo_setConcentrations, C)
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def elemental_mass_fraction(self, m):
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r"""
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Get the elemental mass fraction :math:`Z_{\mathrm{mass},m}` of element
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:math:`m` as defined by:
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.. math:: Z_{\mathrm{mass},m} = \sum_k \frac{a_{m,k} M_m}{M_k} Y_k
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with :math:`a_{m,k}` being the number of atoms of element :math:`m` in
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species :math:`k`, :math:`M_m` the atomic weight of element :math:`m`,
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:math:`M_k` the molecular weight of species :math:`k`, and :math:`Y_k`
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the mass fraction of species :math:`k`.
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:param m:
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Base element, may be specified by name or by index.
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>>> phase.elemental_mass_fraction('H')
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1.0
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"""
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return self.thermo.elementalMassFraction(self.element_index(m))
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def elemental_mole_fraction(self, m):
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r"""
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Get the elemental mole fraction :math:`Z_{\mathrm{mole},m}` of element
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:math:`m` as defined by:
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.. math:: Z_{\mathrm{mole},m} = \sum_k \frac{a_{m,k}}{\sum_j a_{j,k}} X_k
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with :math:`a_{m,k}` being the number of atoms of element :math:`m` in
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species :math:`k` and :math:`X_k` the mole fraction of species
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:math:`k`.
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:param m:
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Base element, may be specified by name or by index.
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>>> phase.elemental_mole_fraction('H')
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1.0
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"""
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return self.thermo.elementalMoleFraction(self.element_index(m))
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def set_unnormalized_mass_fractions(self, Y):
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"""
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Set the mass fractions without normalizing to force sum(Y) == 1.0.
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@ -633,6 +633,31 @@ void Phase::setConcentrations(const doublereal* const conc)
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m_stateNum++;
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}
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doublereal Phase::elementalMassFraction(const size_t m) const
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{
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checkElementIndex(m);
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doublereal Z_m = 0.0;
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for (size_t k = 0; k != m_kk; ++k) {
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Z_m += nAtoms(k, m) * atomicWeight(m) / molecularWeight(k)
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* massFraction(k);
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}
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return Z_m;
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}
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doublereal Phase::elementalMoleFraction(const size_t m) const
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{
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checkElementIndex(m);
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doublereal Z_n = 0.0;
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for (size_t k = 0; k != m_kk; ++k) {
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int nTotalAtoms = 0;
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for (size_t l = 0; l != m_mm; ++l) {
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nTotalAtoms += nAtoms(k, l);
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}
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Z_n += nAtoms(k, m) / nTotalAtoms * moleFraction(k);
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}
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return Z_n;
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}
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doublereal Phase::molarDensity() const
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{
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return density()/meanMolecularWeight();
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