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The chemistry model now solves a system of mass fractions, temperature and pressure, rather than a system of concentrations, temperature and pressure. The new form now accounts for the change in reaction rate associated with thermal expansion. Thermal expansion (or contraction) can dilute (or concentrate) the species concentrations, thereby reducing (or increasing) the reaction rates. Previously it was not possible to include this term because it was not computationally feasible to evaluate it in a system in which the state variable was concentration. The reaction rate interface has been simplified with respect to the generation of derivatives. Reactions are defined as k*C, where k is the reaction rate and C is the product of concentrations (raised to their stoichiomentric coefficients and/or specified powers). Reaction rate classes now provide two logical functions governing the derivatives of k; i.e., ddT (derivative w.r.t. temperature) and ddc (derivative w.r.t. concentration). Previously the reaction rate interface was closely related to the form of third-body reactions, which made it inconvenient to implement rates that were not very third-body-like. It is now possible to verify the implementations of the jacobian methods by comparison with finite-difference based evaluations of the rate methods. This has been done and a number of bugs have been found and fixed in the reaction rate classes.
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About OpenFOAM
OpenFOAM is a free, open source computational fluid dynamics (CFD) software package released by the OpenFOAM Foundation. It has a large user base across most areas of engineering and science, from both commercial and academic organisations. OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to solid dynamics and electromagnetics.
Copyright
OpenFOAM is free software: you can redistribute it and/or modify it under the
terms of the GNU General Public License as published by the Free Software
Foundation, either version 3 of the License, or (at your option) any later
version. See the file COPYING in this directory or
http://www.gnu.org/licenses/, for a description of the GNU General Public
License terms under which you can copy the files.