The OpenSMOKE++ Suite a collection of standard solvers for modeling the typical systems of interest in developing and testing detailed kinetic mechanisms (including thousands of species and reactions).
The solvers are based on the OpenSMOKE++ framework, whose source code can be downloaded from here.
The current version of OpenSMOKE++ includes the following solvers:
1. Kinetic preprocessor
Fully compatible with CHEMKIN standard
2. Ideal reactors
Batch, plug flow, CSTR, shock-tube, rapid compression machine
3. Laminar flames
1D premixed flat flames, counterflow diffusion flames, burner stabilized stagnation flames
4. Laminar flamelets
Steady-state flamelet generator, look-up table generator (compatible with flameletSMOKE++)
5. Graphical Post-Processor (GPP)
software to conveniently post-process and visualize the results of the numerical simulations.
Each solver works according to the CHEMKIN-like style. In the preprocessing phase, thermodynamics, kinetics and (optionally) transport properties are preprocessed to generate a XML file which can be used by every solver available in the OpenSMOKE++ Suite. Each solver produces two types of output files: plain text files which are available on the fly and useful for monitoring the solution; and XML files which can be imported into the Graphical Post Processor, for post-processing analyses.
The OpenSMOKE++ framework is also equipped with a Graphical Post-Processor, i.e. a software to conveniently post-process and visualize the results of the numerical simulations, which is especially useful for the kinetic analysis of very large mechanisms. The most interesting and useful features are reported in the following:
The OpenSMOKE++ Suite was specifically conceived to manage the huge kinetic mechanisms which are today available, with thousands of species and reactions. This means that the core of OpenSMOKE++ Suite (storage of data, numerical algorithms, etc.) is based on advanced programming techniques particularly efficient in managing large amount of data.
List of relevant features
- Fully compatible with CHEMKIN format
- Detailed transport properties
- Species bundling (efficient calculations of diffusion coefficients)
- Semi-analytical Jacobian evaluation
- Dense and sparse (direct and iterative) linear solvers
- Coupling to a wide range of external ODE, DAE, and NLS solvers
- On-the-fly sensitivity and rate of production analyses
Work in progress
- Stefan-Maxwell approach for estimation of transport properties
- On-the-fly mechanism reduction (through DRG)
- On-the-fly stiffness removal
- Parallelization of ODE and DAE solvers (based on OpenMP®)
Cuoci, A., Frassoldati, A., Faravelli, T., Ranzi, E., OpenSMOKE++: An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms (2015) Computer Physics Communications, 192, pp. 237-264, DOI: 10.1016/j.cpc.2015.02.014