Shock & Detonation Toolbox


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The Shock & Detonation Toolbox is a software collection that enables the computation of standard problems for gas-phase explosions using realistic thermochemistry and detailed chemical kinetics. The SD Toolbox uses Dave Goodwin's Cantera software for the chemistry functionality and Python (and related libraries) for scripting. The Cantera package provides conversion utilities from legacy formats in order to make use of existing databases of chemical kinetics and thermochemistry. The focus of the SD Toolbox is not computational fluid dynamics, which is outside the scope of our project at the present time.

The SD Toolbox includes: This toolbox has been implemented in Matlab and Python for Windows and Linux operating systems. There are different releases of the toolbox as described below for each system. Note that due to the differences of Cantera in Matlab, Python, and C++, not all releases offer the same functions. The SD Toolbox programs are available free of charge but are subject to the same license agreement as Cantera.

For the theoretical background, details on the algorithms, and implementations for the SD Toolbox, please read
Installation and Cantera versions: The SD Toolbox requires Cantera, Python, and various Python libraries. If you want to use the Matlab versions, an up-to-date installation of Matlab is needed. Detailed instructions are given for each installation. The version of Cantera that you will install depends on what software and operating system you are using.
Mechanism Files for Cantera: Cantera requires a mechanism (.cti) file with thermodynamic and reaction rate data for the species of interest. Some files are provided in the original Cantera distribution files and we provide additional files that have been modified by our group for application to shock and detonation problems. The species thermodynamic data in these files have coefficients that are valid to much higher temperatures (5000-6000 K in most cases) than the orginal data sets supplied with Cantera. They are also below in the following zipped file Creating and Converting Mechanism Files Information about generating .cti files by converting exiting data from other formats is given in the following links: Programs for creating thermo data from scratch and extralpolating data from low to higher temperature ranges can be found here
Getting Started: We have provided a number of demonstration scripts or 'demos' that illustrate how to use the SD Toolbox. The built-in help functions in Matlab and Python describe the usuage and arguments for each function. For more details, see the 'Demos' links for each installation.

Installation for Matlab in Windows

  1. Install Cantera (V1.7)
  2. Install fixes
  3. Test Cantera Installation
  4. Install Shock & Detonation Toolbox (Installation Instructions)
  5. Demos

Installation for Python in Windows

For Cantera V1.7
  1. Installation Instructions for Cantera, Python, SDToolbox, etc... (txt) (pdf)
  2. Necessary Zipped Files:
  3. Demos

Installation for Python in Linux

For Cantera V1.7
  1. Installation Instructions for Cantera, Python, SDToolbox, etc...
  2. Demos
Note: Not all Python scripts for Linux run in the Windows' environment.

ZND in Linux

ZND has been implemented in C++ using Cantera. Simulations are run using an input file or from a Python script.

For Cantera V1.7
  1. Cantera V1.7 Installation Instructions
  2. Compilation Instructions and Input File Description
  3. Demos

Examples of Research Carried out with the SD Toolbox


Thermodynamic Data Creation and Input File Manipulation

Thermodynamic data used in the .cti files must either be created from scratch or imported from existing files that are in other formats. See Windows or Linux for conversion information. We provide two programs (described below) to generate and extrapolate thermodynamic data based on molecular structure and statistical mechanics.

Fitting Thermodynamic Data to Create New Mechanisms We have implemented a Matlab demonstration program to fit tabular thermodynamic data with a constrained least squares fit. With this program, output for direct use in a Cantera mechanism and in the CHEMKIN format are created. A user may create new mechanisms or append this output to existing mechanisms, replacing or creating thermodynamic coefficients for a species.
Extrapolating Thermodynamic Data to Higher Temperatures In detonation and shock computations, we often need thermodynamic data that extends to higher temperatures than the upper limit of 3000 K used by many researchers today. Sometimes it is possible to find older specific heat data that extends to 6000 K but in some cases this is not available. The user must either recompute the specific heat functions and carry out new curve fits to obtain polynomial coefficients. Since most specific heat data vary smooth between 3000 and 6000 K, an alternative is to extrapolate the low temperature data to higher temperatures. This is how we generated the high temperature data supplied with the SD Toolbox. The following pages describe how to do this by using a Fortran program developed by Hai Wang. For ease of use, this Fortran program has been wrapped in a perl script by Shannon Browne.

Notes and Acknowledgments

The SD ToolBox was originally conceived as a way to replace our workhorse Fortran programs and scripts that we have used for the last 25 years and provided to other researchers free of charge. The original Fortran programs CV and ZND were developed at Sandia National Labs by Joe Shepherd in the early 1980s and were based on Bob Kee's gas-phase chemistry software libraries. One motivation for writing new programs was to develop open source versions since the underlying chemical kinetics software was commercialized in the 1990s. Another motivation was to modernize the approach and make it easier to carry out complex sequential computations. In the past, we had relied on two legacy programs, CEC76 and STANJAN, for equilibrium computations and manipulating the input and output required extensive file parsing and complex scripts. With the emergence of open source software in the last five years, it became feasible to replace all the legacy software with modules that can easily scripted and combined.

Foremost, we thank Dave Goodwin for writing Cantera, supporting his users, and making this all possible. The SD Toolbox was written by Shannon Browne with contributions from Jack Ziegler and Joe Shepherd. Vaughan Thomas patiently explained the mysteries of using Cantera with C++ and made our ZND project working software instead of a debugger example. Hai Wang generously shared his Fortran code and approach to extrapolating polynomial fits. Mohsin Mohd Sies of the Faculty of Mechanical Engineering, Universiti Teknologi Malaysia. showed us how easy it was to port the Python to Windows and that version is based on his notes.

We benefited from the efforts of two researchers that are no longer with us. We borrowed heavily from the algorithms Bill Reynolds developed for STANJAN and in checking our work, used the thermo libraries and equilibrium programs provided by Bonnie McBride of NASA.

Contact Information

The toolbox administrator can be contacted via email at