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96
doc/doxygen/cantera.bib
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@ -1,3 +1,25 @@
@incollection{bilger1979,
author = {R.~W.~Bilger},
title = {Turbulent Jet Diffusion Flames},
booktitle = {Energy and Combustion Science},
editor = {N.~A.~Chigier},
publisher = {Pergamon},
pages = {109-131},
url = {https://doi.org/10.1016/B978-0-08-024780-9.50011-3},
doi = {10.1016/B978-0-08-024780-9.50011-3},
isbn = {978-0-08-024780-9},
year = {1979}}
@article{bisetti2012,
author = {F.~Bisetti and M.~El Morsli},
title = {Calculation and analysis of the mobility and diffusion coefficient
of thermal electrons in methane/air premixed flames},
journal = {Combustion and Flame},
volume = {159},
pages = {3518--3521},
number = {12},
url = {https://doi.org/10.1016/j.combustflame.2012.08.002},
doi = {10.1016/j.combustflame.2012.08.002},
year = {2012}}
@article{blowers2004,
author = {P.~Blowers and R.~Masel},
journal = {AIChE Journal},
@ -20,6 +42,14 @@
url = {https://dx.doi.org/10.1063/1.871019},
volume = {2},
year = {1995}}
@book{denbigh1981,
author = {K.~Denbigh},
title = {The Principles of Chemical Equilibrium},
publisher = {Cambridge University Press},
address = {Cambridge},
edition = {Fourth},
isbn = {0-521-23682-7},
year = {1981}}
@article{dixon-lewis1968,
author = {G.~Dixon-Lewis},
title = {Flame structure and flame reaction kinetics II. Transport phenomena in multicomponent systems},
@ -82,6 +112,31 @@
url = {https://dx.doi.org/10.1080/13647830.2015.1090018},
volume = {19},
year = {2015}}
@article{harvie1980,
author = {C.~E.~Harvie and J.~H.~Weare},
title = {The prediction of mineral solubilities in natural waters: the
{Na}–{K}-{Mg}-{Ca}-{Cl}-{SO4}-{H2O} system from zero to high
concentration at 25° {C}},
journal = {Geochimica et Cosmochimica Acta},
volume = {44},
number = {7},
month = jul,
url = {https://doi.org/10.1016/0016-7037(80)90287-2},
doi = {10.1016/0016-7037(80)90287-2},
pages = {981--997},
year = {1980}}
@article{johnson1992,
author = {J.~W.~Johnson and E.~H.~Oelkers and H.~C.~Helgeson},
title = {{SUPCRT92}: {A} software package for calculating the standard molal
thermodynamic properties of minerals, gases, aqueous species, and reactions
from 1 to 5000 bar and 0 to 1000°{C}},
journal = {Computers \& Geosciences},
volume = {18},
number = {7},
pages = {899--947},
url = {https://doi.org/10.1016/0098-3004(92)90029-Q},
doi = {10.1016/0098-3004(92)90029-Q},
year = {1992}}
@techreport{kee1989,
author = {R.~J.~Kee and F.~M.~Rupley and J.~A.~Miller},
institution = {Sandia National Laboratories},
@ -205,6 +260,16 @@
month = {11},
doi = {10.1063/1.1732130},
url = {https://doi.org/10.1063/1.1732130}}
@article{nickalls1993,
author = {R.~W.~D.~Nickalls},
title = {A New Approach to Solving the Cubic: Cardan's Solution Revealed},
journal = {The Mathematical Gazette},
volume = {77},
number = {480},
pages = {354--359},
URL = {https://doi.org/10.2307/3619777},
doi = {10.2307/3619777},
year = {1993}}
@article{niemeyer2017,
author = {K.~E.~Niemeyer and N.~J.~Curtis and C.-J.~Sung},
journal = {Journal of Computational Science},
@ -214,6 +279,16 @@
url = {https://dx.doi.org/10.1016/j.cpc.2017.02.004},
volume = {21},
year = {2017}}
@article{pedersen1993,
author = {T.~Pedersen and R.~.C.~Brown},
title = {Simulation of electric field effects in premixed methane flames},
journal = {Combustion and Flame},
volume = {94},
number = {4},
pages = {433--448},
url = {https://doi.org/10.1016/0010-2180(93)90125-M},
doi = {10.1016/0010-2180(93)90125-M},
year = {1993}}
@article{perini2012,
author = {F.~Perini and E.~Galligani and R.~D.~Reitz},
journal = {Energy \& Fuels},
@ -226,6 +301,17 @@
url = {https://dx.doi.org/10.1021/ef300747n},
volume = {26},
year = {2012}}
@article{pitzer1975,
author = {K.~S.~Pitzer},
title = {Thermodynamics of electrolytes. {V}. effects of higher-order electrostatic
terms},
journal = {Journal of Solution Chemistry},
volume = {4},
number = {3},
pages = {249--265},
url = {https://doi.org/10.1007/BF00646562},
doi = {10.1007/BF00646562},
year = {1975}}
@book{poling2001,
author = {B.~E.~Poling and J.~M.~Prausnitz and J.~P.~O'Connell},
title = {The Properties of Gases and Liquids},
@ -280,6 +366,16 @@
year = {1986},
%doi = {10.1063/1.555763},
}
@article{silvester1977,
author = {L.~F.~Silvester and K.~S.~Pitzer},
title = {Thermodynamics of electrolytes. 8. High-temperature properties, including
enthalpy and heat capacity, with application to sodium chloride},
journal = {Journal of Physical Chemistry},
volume = {81},
number = {19},
pages = {1822--1828},
url = {https://doi.org/10.1021/j100534a007},
year = {1977}}
@book{smith1982,
author = {W.~R.~Smith and R.~W.~Missen},
publisher = {Wiley},

13
include/cantera/oneD/IonFlow.h
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@ -21,11 +21,8 @@ namespace Cantera
* The second stage evaluates drift flux from electric field calculated from
* Poisson's equation, which is solved together with other equations. Poisson's
* equation is coupled because the total charge densities depends on the species'
* concentration.
* Reference:
* Pederson, Timothy, and R. C. Brown.
* "Simulation of electric field effects in premixed methane flames."
* Combustion and Flames 94.4(1993): 433-448.
* concentration. See Pedersen and Brown @cite pedersen1993 for details.
*
* @ingroup flowGroup
*/
class IonFlow : public StFlow
@ -61,11 +58,7 @@ public:
/**
* Sometimes it is desired to carry out the simulation using a specified
* electron transport profile, rather than assuming it as a constant (0.4).
* Reference:
* Bisetti, Fabrizio, and Mbark El Morsli.
* "Calculation and analysis of the mobility and diffusion coefficient
* of thermal electrons in methane/air premixed flames."
* Combustion and flame 159.12 (2012): 3518-3521.
* See Bisetti and El Morsli @cite bisetti2012.
* If in the future the class GasTransport is improved, this method may
* be discarded. This method specifies this profile.
*/

14
include/cantera/thermo/HMWSoln.h
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@ -435,8 +435,8 @@ class WaterProps;
* dependence of these coefficients strongly influence the value of the excess
* Enthalpy and excess Volumes of Pitzer solutions. Therefore, these are readily
* measurable quantities. HMWSoln provides several different methods for putting
* these dependencies into the coefficients. HMWSoln has an implementation
* described by Silverter and Pitzer (1977), which was used to fit experimental
* these dependencies into the coefficients. HMWSoln has an implementation described
* by Silvester and Pitzer @cite silvester1977, which was used to fit experimental
* data for NaCl over an extensive range, below the critical temperature of
* water. They found a temperature functional form for fitting the 3 following
* coefficients that describe the Pitzer parameterization for a single salt to
@ -543,8 +543,8 @@ class WaterProps;
* constant and density of the solvent. This seems to be a relatively well-
* documented part of the theory. They theory below comes from Pitzer summation
* (Pitzer) in the appendix. It's also mentioned in Bethke's book (Bethke), and
* the equations are summarized in Harvie & Weare (1980). Within the code, @f$
* \,^E\Theta_{ij}(I) @f$ is evaluated according to the algorithm described in
* the equations are summarized in Harvie & Weare @cite harvie1980. Within the code,
* @f$ \,^E\Theta_{ij}(I) @f$ is evaluated according to the algorithm described in
* Appendix B [Pitzer] as
*
* @f[
@ -1277,8 +1277,8 @@ public:
//! activity coefficients at the current solution temperature,
//! pressure, and solution concentration.
/*!
* See Denbigh p. 278 for a thorough discussion. This class must be
* overridden in classes which derive from MolalityVPSSTP. This function
* See Denbigh p. 278 @cite denbigh1981 for a thorough discussion. This method must
* be overridden in classes which derive from MolalityVPSSTP. This function
* takes over from the molar-based activity coefficient calculation,
* getActivityCoefficients(), in derived classes.
*
@ -2017,7 +2017,7 @@ private:
//! Calculate the lambda interactions.
/*!
* Calculate E-lambda terms for charge combinations of like sign, using
* method of Pitzer (1975). This implementation is based on Bethke,
* method of Pitzer @cite pitzer1975. This implementation is based on Bethke,
* Appendix 2.
*
* @param is Ionic strength

4
include/cantera/thermo/MixtureFugacityTP.h
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@ -506,9 +506,7 @@ protected:
* a positive number (1 or 2). If it only finds the liquid branch solution,
* it will return -1 or -2 instead of 1 or 2.
* If it returns 0, then there is an error.
* The cubic equation is solved using Nickall's method
* (Ref: The Mathematical Gazette(1993), 77(November), 354--359,
* https://www.jstor.org/stable/3619777)
* The cubic equation is solved using Nickalls' method @cite nickalls1993.
*
* @param T temperature (kelvin)
* @param pres pressure (Pa)

10
include/cantera/thermo/MolalityVPSSTP.h
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@ -413,7 +413,7 @@ public:
* These are mole-fraction based activity coefficients. In this
* object, their calculation is based on translating the values
* of the molality-based activity coefficients.
* See Denbigh p. 278 for a thorough discussion.
* See Denbigh p. 278 @cite denbigh1981 for a thorough discussion.
*
* The molar-based activity coefficients @f$ \gamma_k @f$ may be calculated
* from the molality-based activity coefficients, @f$ \gamma_k^\triangle @f$
@ -441,8 +441,8 @@ public:
//! Get the array of non-dimensional molality based activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!
* See Denbigh p. 278 for a thorough discussion. This class must be
* overridden in classes which derive from MolalityVPSSTP. This function
* See Denbigh p. 278 @cite denbigh1981 for a thorough discussion. This method must
* be overridden in classes which derive from MolalityVPSSTP. This function
* takes over from the molar-based activity coefficient calculation,
* getActivityCoefficients(), in derived classes.
*
@ -546,8 +546,8 @@ protected:
//! coefficients at the current solution temperature, pressure, and solution
//! concentration.
/*!
* See Denbigh p. 278 for a thorough discussion. This class must be
* overridden in classes which derive from MolalityVPSSTP. This function
* See Denbigh p. 278 @cite denbigh1981 for a thorough discussion. This method must
* be overridden in classes which derive from MolalityVPSSTP. This function
* takes over from the molar-based activity coefficient calculation,
* getActivityCoefficients(), in derived classes.
*

11
include/cantera/thermo/PDSS_HKFT.h
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@ -144,14 +144,14 @@ private:
//! Main routine that actually calculates the Gibbs free energy difference
//! between the reference state at Tr, Pr and T,P
/*!
* This is eEqn. 59 in Johnson et al. (1992).
* This is Eqn. 59 in Johnson et al. @cite johnson1992.
*/
double deltaG() const;
//! Main routine that actually calculates the entropy difference
//! between the reference state at Tr, Pr and T,P
/*!
* This is Eqn. 61 in Johnson et al. (1992). Actually, there appears to
* This is Eqn. 61 in Johnson et al. @cite johnson1992. Actually, there appears to
* be an error in the latter. This is a correction.
*/
double deltaS() const;
@ -192,7 +192,8 @@ private:
//! function g appearing in the formulation
/*!
* Function g appearing in the Johnson et al formulation
* Function @f$ g @f$ (Eqn. 49) appearing in the Johnson et al. @cite johnson1992
* formulation.
*
* @param temp Temperature kelvin
* @param pres Pressure (pascal)
@ -206,8 +207,8 @@ private:
//! Difference function f appearing in the formulation
/*!
* Function f appearing in the Johnson et al formulation of omega_j
* Eqn. 33 ref
* Function @f$ f @f$ (Eqn. 52) appearing in the Johnson et al. @cite johnson1992
* formulation of @f$ \omega_j @f$ (Eqn. 46).
*
* @param temp Temperature kelvin
* @param pres Pressure (pascal)

5
include/cantera/thermo/ThermoPhase.h
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@ -1554,8 +1554,7 @@ public:
* in the mixture, and @f$ Z_{\mathrm{mass},m,\mathrm{ox}} @f$ and
* @f$ Z_{\mathrm{mass},m,\mathrm{fuel}} @f$ are the elemental mass fractions
* of the oxidizer and fuel, or from the Bilger mixture fraction,
* which considers the elements C, S, H and O (R. W. Bilger, "Turbulent jet
* diffusion flames," Prog. Energy Combust. Sci., 109-131 (1979))
* which considers the elements C, S, H and O @cite bilger1979
* @f[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}}
* {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} @f]
* with @f$ \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H}
@ -1620,7 +1619,7 @@ public:
/*!
* The equivalence ratio @f$ \phi @f$ is computed from
* @f[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} @f]
* where @f$ Z @f$ is the Bilger mixture fraction of the mixture
* where @f$ Z @f$ is the Bilger mixture fraction @cite bilger1979 of the mixture
* given the specified fuel and oxidizer compositions
* @f$ Z_{\mathrm{st}} @f$ is the mixture fraction at stoichiometric
* conditions. Fuel and oxidizer compositions are given either as