Modeling Phases in Cantera¶
Here, we describe some of the most commonly-used phase models in Cantera.
Bulk, Three-Dimensional Phases¶
Ideal Gas Mixtures¶
Far and away, the most commonly-used phase model in Cantera is the ideal gas model. Many combustion and CVD simulations make use of reacting ideal gas mixtures. The Cantera ideal gas model allows any number of species, and any number of reactions among them. It supports all of the options in the widely-used model described by Kee et al. 1, plus some additional options for species thermodynamic properties and reaction rate expressions.
A stoichiometric solid is one that is modeled as having a precise, fixed composition, given by the composition of the one species present. A stoichiometric solid can be used to define a condensed phase that can participate in heterogeneous reactions. (Of course, there cannot be homogeneous reactions, since the composition is fixed.)
Cantera presently implements a simple model for an interface between phases that treats it as a two-dimensional ideal solution of interfacial species. There is a fixed site density \(n^0\), and each site may be occupied by one of several adsorbates, or may be empty. The chemical potential of each species is computed using the expression for an ideal solution:
where \(\theta_k\) is the coverage of species \(k\) on the surface. The coverage is related to the surface concentration \(C_k\) by
where \(n_k\) is the number of sites covered or blocked by species \(k\).
R. J. Kee, F. M. Rupley, and J. A. Miller. Chemkin-II: A Fortran chemical kinetics package for the analysis of gasphase chemical kinetics. Technical Report SAND89-8009, Sandia National Laboratories, 1989.
G. Dixon-Lewis. Flame structure and flame reaction kinetics, II: Transport phenomena in multicomponent systems. Proc. Roy. Soc. A, 307:111—135, 1968.
R. J. Kee, M. E. Coltrin, P. Glarborg, and H. Zhu. Chemically Reacting Flow: Theory and Practice. 2nd Ed. John Wiley and Sons, 2017.