OpenSMOKE++ Suite

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.

General use of OpenSMOKE++ Suite

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:

1. Post-processing of sensitivity analysis

the raw sensitivity coefficients are normalized according to different options (local versus global normalization), sorted according to their values and plotted using bar charts. Moreover, proles of most important sensitivity coefficients can be also plotted in 2D charts.

2. Rate of production analysis

the production and destruction coefficients are automatically calculated (either locally or over a user-defined region), sorted and plotted using bar charts.

3. Reaction path analysis

the reaction path analysis is automatically performed (either locally or integrated over a user-defined region) for any species with respect to any atomic element available in the kinetic mechanism and the corresponding reaction path diagram is automatically generated and drawn, using the open-source GraphViz graph visualization software. Starting from the requested species and atomic element, the reaction path diagram is drawn according to the width and the depth parameters specified by the user, which are used to control its complexity and the level of detail. The Figure shows an example to better illustrate the capabilities of the reaction path diagram generator.

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®)

Bibliographic references

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

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