CANTERA Tutorials - Cerfacs

1 CANTERA TutorialsA series of Tutorials to get started with the python interfaceof CANTERA version FeldenNovember 201516th November 2015iiIntroductionCantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermody-namics, and/or transport processes. CANTERA provides types (or classes) of objects representing phasesof matter, interfaces between these phases, reaction managers, time-dependent reactor networks, andsteady one-dimensional reacting is currently used for applications including combustion,detonations, electrochemical energy conversion and storage, fuel cells, batteries, aqueous electrolytesolutions, plasmas, and thin film version of CANTERA that we will present and use in this tutorial is the version As wewill work with a precompiled version.

2 The installation requirements and guidelines will not be recalledhereafter, but can be found on the official website : can be used from both Python and Matlab interfaces, or in applications written in C++and Fortran 90. There are several advantages in choosing the Python interface. First of all, it offersmost of the features of the C++ core in a much more flexible environment. Its most obvious advantageover the Matlab toolbox is that it can be downloaded free of charge. Furthermore, Python assistancecan be easily found online thanks to a broad community of users.

3 As such, the Python module isnowadays the most commonly used, so that online help and scripts can be easily found, adapted toyour needs and discussed with experimented users. To be consistent with this trend, the Tutorials willfocus on this user-friendly interface as get started, you only need to open a terminal and type :module load cantera16th November 2015iiiContentsList of Figuresviii1 Tutorial 1 : An example to start with .. Introduction .. Exercises .. a single gas object through a script .. a single gas object through the Python terminal.

4 Your simple script: modify the state of your gas object .. and discussion about gaseous phases .. To go further .. s CTI format for mechanism files .. : Generating a CTI input file from CHEMKIN input files ..62 Tutorial 2 : All there is to know about input Introduction .. Data files syntax .. and directives .. specific syntaxing rules .. units .. Processing the data file .. the .cti file to the .xml file .. pre-processor error printing .. Summary: General structure of a data file.

5 Exercises .. a CTML data file and run your first script ! .. second example .. submechanisms with a special processing option (OPTIONAL) ..1916th November 2015iv3 Tutorial 3 : Equilibrium Equilibrium calculations .. equilibrate function .. Exercises .. your first equilibrium script ! .. elementpotential solver .. different solvers (OPTIONAL).. adiabatic flame calculations .. About convergence, failures of equilibrium calculations ..354 Tutorial 4 : Reactor The Reactor object with CANTERA .

6 ReactorBase class .. FlowDevice class .. evolution inside a Reactor .. Exercises .. simple clossed vessel .. simple constant pressure reactor .. example of application : mixing two streams (OPTIONAL) .. timing ..555 Tutorial 5 : 1D Introduction .. General structure of a 1D simulation with CANTERA .. domains and discretization .. objects .. conditions .. and restart your computation : the xml format .. About transport properties in 1D simulations .. Solver properties .. of equations to solve.

7 Integration ..7016th November Exercises .. premixed flat flame simulation .. burner stabilized flat flame simulation .. counterflow diffusion flame simulation ..83A Appendix: Standard entries and fields found in CANTERA s data Introduction .. Phases and interfaces .. Elements .. Species .. Reactions ..94B Appendix: Standard Python commands for Generalities .. Indented commands .. Comment your results .. Import packages .. String tricks .. Variables .. Loops .. Storage.

8 Storage variables .. Save and display relevant information : loops .. Save and display relevant information : the %arg operator .. Save relevant information : the csv package .. Display tricks .. Plots with Matplotlib .. 106C Appendix: Solution to the Tutorial 2 .. List of errors .. Tutorial 3 .. Tutorial 4 .. 11416th November .. Modified .. Autoignition scripts .. Tutorial 5 .. 13516th November 2015viiList of Adiabatic flame temperature for different equivalence ratios ofH2/Air mixture, com-puted with the mechanism of San Diego, version of 2011 and shortened as in Petrovaand Williams, C&F 2005.

9 Adiabatic flame temperature for different equivalence ratios, computed withthe mechanism of aromatics formation and growth in laminar premixed acetylene andethylene flames, by Wang and Frenklach.. Equilibrium composition of major species for different equivalence ratios ofC2H4/Airmixture, computed with the mechanism of aromatics formation and growth in laminarpremixed acetylene and ethylene flames, by Wang and Frenklach.. Autoignition of a methane/air mixture at stoichiometry and 1000K, with the .. Constant pressure autoignition of a methane/air mixture at stoichiometry and 1000K,with the mechanism.

10 Constant volume mixing of two streams of air and methane, with the .. Autoignition time of a methane-air mixture at stoichiometry and under atmosphericpressure, for different initial temperatures.. Flame speed versus equivalence ratio at 300 K, for three pressures (1, 3 and 12 atm).Comparison between a reduced scheme (from Luche s thesis, 991 reactions and 91 spe-cies) and a global scheme (2 SKEROBFER developped by Benedetta Franzelli at CER-FACS, 2 global steps and 6 species) .. Temperature and important species mole fractions evolution through a free premixedflat flame, computed for a methane-air mixture at stoichimometry and under atmo-spheric conditions with the mechanism.