Science & Theory

While Cantera’s documentation gives insight into the various classes and functions that constitute Cantera’s capabilities, software documentation does not always provide a great format for diving into scientific theory. This section describes the equations and models Cantera uses to represent the real world.

Chemical Kinetic Theory

These sections describe some of the theory underpinning the various ways that Cantera models phases of matter. This involves calculations for thermodynamic and transport properties and chemical reaction rates. The above information gives some insight into the basic constitutive models available in Cantera: capabilities for calculating the basic properties of phases of matter, which can be extended to model a wide range of science and technology applications.

The theory behind some of Cantera’s phase models.
The models Cantera uses to calculate species properties (thermodynamic and transport).
The models that Cantera uses to calculate chemical reaction rates.

Cantera Reactor and Flame Models

Cantera comes with a number of zero- and one-dimensional models: reactor and flame models for a number of well-defined and commonly encountered phenomena. Below we give an overview of the theory and and function of these models. You can also see the Cantera examples to see how these models might be used.

Cantera provides a range of generalized zero-dimensional models that can be given a range of initial and boundary conditions and can also be linked to form reactor networks.
Cantera includes a set of models for representing steady-state, quasi-one-dimensional reacting flows, which can be used to simulate a number of common flames.

Note that this information is simply an overview. For a thorough, comprehensive description of chemical kinetic theory and the associated governing equations for a variety of systems, a very useful reference is R. J. Kee, M. E. Coltrin, P. Glarborg, and H. Zhu. Chemically Reacting Flow: Theory and Practice. 2nd Ed. John Wiley and Sons, 2017.