Some of these programs, as well as many others, may be found and retrieved from the Internet by performing a search using keywords such as “chemical kinetics computer codes” or by visiting the homepage of various laboratories and universities, e.g., the homepage of the National Institute of Standards and Technology (NIST).

RADICALC: Bozzelli JW, Ritter ER. Chemical and physical processes in combustion. Pittsburgh, PA: The Combustion Institute; 1993, p. 453. A computer code to calculate entropy and heat capacity contributions to transition states and radical species from the changes in vibrational frequencies, barriers, moments of inertia, and internal rotations.

FITDAT: Kee RJ, Rupley F, Miller JA. Livermore, CA 94550: Sandia National Laboratories. A fortran computer code (fitdat.f) that is part of the CHEMKIN package for fitting of species thermodynamic data (c_p, h, s) to polynomials in NASA format for usage in computer programs.

CHEMACT: Dean AM, Bozzelli JW, Ritter ER. A computer code to estimate rate constants for chemically-activated reactions. Combust Sci Tech 1991;80:63–85. A computer code based on the QRRK (Quantum Rice-Ramsperger-Kassel) treatment of chemical activation reactions to estimate apparent rate constants for the various channels that can result in addition, recombination, and insertion reactions.

Mallard NG, Westley F, Herron JT, Hampson RF, Frizzell DH. NIST chemical kinetics database. Gaithersburg, MD 20899: National Institute of Standards and Technology, NIST Standard Reference Data; 1993. A computer program for IBM PC and compatibles for reviewing kinetic data by reactant, product, author, and citation searches and for comparing existing data with newly evaluated data.

CHEMRATE: Mokrushin V, Tsang W. A calculational database for unimolecular reaction. Gaithersburg, MD: National Institute of Standards and Technology, http://kinetics.nist.gov/ChemRate/or http://mokrushin.com/ChemRate/chemrate.html/. CHEMRATE is a program that contains data bases of experimental results on unimolecular reactions, information pertaining to transition state and molecular structures necessary for the calculation of high-pressure rate constants and thermal functions, respectively. A master equation solver is included so that rate constants for unimolecular reactions in the energy transfer region and chemical activation processes under steady and non-steady state conditions can be evaluated based on RRKM theory.

CHEMKIN is now maintained and distributed by Reaction Design, Inc., which is a software company licensed by Sandia National Laboratories. CHEMKIN-PRO is the latest commercial version of the CHEMKIN software suite from Reaction Design. The software suite has all the application modules of CHEMKIN II and III (such as SURFACE CHENKIN, EQUIL, SENKIN, PSR, and PREMIX), and has been extended to include many more. Refer to the Web site http://www.reactiondesign.com/products/chemkin/ for more information.

SURFACE CHEMKIN: Coltrin ME, Kee RJ, Rupley FM. A fortran package for analyzing heterogeneous chemical kinetics at a solid-surface–gas-phase interface. Livermore, CA 94550: Sandia National Laboratories, Sandia Report SAND90-8003C; 1990. A Fortran computer program (sklib.f and skinterp.f) used with CHEMKIN-II/III for the formation, solution, and interpretation of problems involving elementary heterogeneous and gas-phase chemical kinetics in the presence of a solid surface. The user format is similar to CHEMKIN-II/III.

SURFTHERM: Coltrin ME, Moffat HK. Sandia National Laboratories. SURFTHERM is a fortran program (surftherm.f) that is used in combination with CHEMKIN (and SURFACE CHEMKIN) to aid in the development and analysis of chemical mechanisms by presenting, in tabular form, detailed information about the temperature and pressure dependence of chemical reaction rate constants and their reverse rate constants, reaction equilibrium constants, reaction thermochemistry, chemical species thermochemistry and transport properties.

CHEMKIN REAL-GAS: Schmitt RG, Butler PB, French NB. A fortran package for analysis of thermodynamic properties and chemical kinetics in nonideal systems. Iowa, Iowa City, Iowa 52242: The University of. Report UIME PBB 93-006; 1993. A fortran program (rglib.f and rginterp.f) used in connection with CHEMKIN-II that incorporates several real-gas equations of state into kinetic and thermodynamic calculations. The real-gas equations of state provided include the van der Waals, Redlich–Kwong, Soave, Peng–Robinson, Becker–Kistiakowsky–Wilson, and Nobel–Abel.

RMG, Reaction Mechanism Generation: Van Geem K, Reyniers MF, Marin G, Song J, Matheu DM, Green WH. Automatic reaction network generation using RMG for steam cracking of n-hexane. J A.I.Ch.E 2006;52(2):718–730 and Song J. Building robust chemical reaction mechanisms: next generation automatic model construction software [Ph.D. thesis]. MIT; 2004.The MIT RMG software package is a program that combines an extensive functional-group tree database with kinetic rate estimation and thermodynamic estimation parameters to generate a complete chemical kinetic model for a given chemical mixture. For more information, refer to the Web site http://rmg.sourceforge.net/.

CHEMClean and CHEMDiffs: Rolland S, Simmie JM. The comparison of detailed chemical kinetic mechanisms: application to the combustion of methane. Int J Chem Kinet 2004;36(9):467–471. These programs may be used with CHEMKIN to (1) cleanup an input mechanism file and (2) to compare two “clean” mechanisms. Refer to the Web site http://c3.nuigalway.ie/software.html for more information.

CHEMRev: Rolland S, Simmie JM. The comparison of detailed chemical kinetic mechanisms; forward versus reverse rates with CHEMRev. Int J Chem Kinet 2005;37(3):119–125. This program makes use of CHEMKIN input files and computes the reverse rate constant, k(r), from the forward rate constant and the equilibrium constant at a specific temperature and the corresponding Arrhenius equation is statistically fitted, either over a user-supplied temperature range or else over temperatures defined by the range of temperatures in the thermodynamic database for the relevant species. Refer to the Web site http://c3.nuigalway.ie/software.html for more information.

CHEMThermo: Simmie JM, Rolland S, Ryder E. Automatic comparison of thermodynamic data for species in detailed chemical kinetic modeling. Int J Chem Kinet 2005;37(6):341–345. CHEMThermo analyses the differences between two thermodynamic databases in CHEMKIN format, calculates the specific heat (C_p), the enthalpy (H^o), and the entropy (S^o) of a species at any given temperature, and compares the values of C_p, H^o, S^o at three different temperatures, for the species in common. Refer to the Web site http://c3.nuigalway.ie/software.html for more information.

MECHMOD: A utility program written by T. Turányi (Eötvös University, Budapest, Hungary) that manipulates reaction mechanisms to convert rate parameters from one unit to another, to calculate reverse rate parameters from the forward rate constant parameters and thermodynamic data, or to systematically eliminate selected species from the mechanism. Thermodynamic data can be printed at the beginning of the mechanism and the room-temperature heat of formation and entropy data may be modified in the NASA polynomials. MECHMOD requires the usage of either CHEMKIN-II or CHEMKIN-III software. Details of the software may be obtained at http://garfield.chem.elte.hu/Combustion/mechmod.htm.

CEC: Gordon S, McBride BJ. Computer program for calculation of complex chemical equilibrium compositions, rocket performance, incident and reflected shocks, and chapman-jouguet detonations. NASA, Washington, D.C.: NASA Lewis Research Center, NASA Report NASA SP-273. A fortran computer program preceding CEA for calculating (1) chemical equilibrium for assigned thermodynamic states (T,P), (H,P), (S,P), (T,V), (U,V), or (S,V), (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman–Jouguet detonation properties. The approach is based on minimization of free energy and considers condensed phase as well as gaseous species. A useful program for obtaining thermodynamic input is given in the report McBride BJ, Gordon S. Computer program for calculating and fitting thermodynamic functions. NASA, Washington, D.C.: NASA Lewis Research Center, NASA RP-1271; 1992.

STANJAN: Reynolds WC. The element potential method for chemical equilibrium analysis: implementation in the interactive program STANJAN. Stanford, CA 94305: Thermosciences Division, Department of Mechanical Engineering, Stanford University; 1986. A computer program for IBM PC and compatibles for making chemical equilibrium calculations in an interactive environment. The equilibrium calculations use a version of the method of element potentials in which exact equations for the gas-phase mole fractions are derived in terms of Lagrange multipliers associated with the atomic constraints. The Lagrange multipliers (the “element potentials”) and the total number of moles are adjusted to meet the constraints and to render the sum of mole fractions unity. If condensed phases are present, their populations also are adjusted to achieve phase equilibrium. However, the condensed-phase species need not be present in the gas-phase, and this enables the method to deal with problems in which the gas-phase mole fraction of a condensed-phase species is extremely low, as with the formation of carbon particulates.

EQUIL: Lutz AE, Rupley F. Livermore, CA 94,550: Sandia National Laboratories. A fortran computer program (eqlib.f) for calculating chemical equilibrium using a modified solution procedure of STANJAN (stanlib.f, Reynolds WC, Stanford U.) and CHEMKIN data files for input. For the most recent versions, refer to the Reaction Design Web site http://www.reactiondesign.com/products/chemkin/.

CANTERA: “Object-Oriented Software for Reacting Flows.” Cantera is an open-source, object-oriented software package for problems involving chemically reacting flows (http://sourceforge.net/projects/cantera/). Capabilities include multiphase chemical equilibrium, thermodynamic and transport properties, homogeneous and heterogeneous kinetics, reactor networks, constant volume and pressure explosions, stirred reactors, one-dimensional flames, reaction path diagrams, and interfaces for MATLAB, Python, C++, and fortran. The program was developed initially by Goodwin DG. with significant contributions from Moffat H. at Sandia National Laboratories and several others. Cantera can use a variety of mechanism formats and thermodynamic data representations, including those used by CHEMKIN and NASA. Refer to the Web site http://www.cantera.org/docs/sphinx/html/index.html for more information.

GASEQ: “A Chemical Equilibrium Program for Windows.” GASEQ is a PC based equilibrium program written by Morley C. that can solve several different types of problems including: composition at a defined temperature and pressure, adiabatic temperature and composition at constant pressure, composition at a defined temperature and at constant volume, adiabatic temperature and composition at constant volume, adiabatic compression and expansion, equilibrium constant calculations, and shock calculations. More information can found at the Web site http://www.arcl02.dsl.pipex.com/gseqmain.htm.

CONP: Kee RJ, Rupley F, Miller JA. A fortran program (conp.f) that solves the time dependent kinetics of a homogeneous, constant pressure, adiabatic system. Livermore, CA 94550: Sandia National Laboratories. The program runs in conjunction with CHEMKIN and a stiff ordinary differential equation solver such as LSODE (lsode.f, A.C. Hindmarsh, “LSODE and LSODI, Two Initial Value Differential Equation Solvers,” ACM SIGNUM Newsletter, 15, 4, 1980). The simplicity of the code is particularly valuable for those not familiar with CHEMKIN.

HCT (Hydrodynamics, Chemistry, and Transport): Lund CM. A general computer program for calculating time dependent phenomena including one-dimensional hydrodynamics, transport, and detailed chemical kinetics. Livermore, CA: Lawrence Livermore National Laboratory, Report No. UCRL-52,504; 1978, Revised by Chase L.; 1989. A general purpose model capable of modeling in detail one-dimensional time dependent combustion of gases. The physical processes that are modeled are chemical reactions, thermal conduction, species diffusion, and hydrodynamics. Difference equations are solved by a generalized Newton's iteration scheme. Examples of the types of problems which can be solved include homogeneous temporal kinetics, premixed freely propagating flames, and stirred reactors.

LSENS: Radhakrishnan K. A general chemical kinetics and sensitivity analysis code for homogeneous gas-phase reactions. Brook Park, Ohio: NYMA, Inc, Lewis Research Center Group, NASA Reference Publication 1328; 1994. A fortran computer code for homogeneous, gas-phase chemical kinetics computations with sensitivity analysis. A variety of chemical models can be considered: static system; steady, one-dimensional, inviscid flow; reaction behind an incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the assigned states of temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. Any reaction problem can be adiabatic, have an assigned heat transfer profile, or for static and flow problems, have an assigned temperature profile. For static problems, either the density is constant or the pressure-versus-time profile is assigned. For flow problems, either the pressure or area can be assigned as a function of time or distance.

COSILAB: Combustion simulation software is a set of commercial software tools for simulating a variety of laminar flames including unstrained, premixed freely propagating flames, unstrained, premixed burner stabilized flames, strained premixed flames, strained diffusion flames, strained partially premixed flames cylindrically and spherical symmetrical flames. The code can simulate transient spherically expanding and converging flames, droplets and streams of droplets in flames, sprays, tubular flames, combustion and/or evaporation of single spherical drops of liquid fuel, reactions in plug-flow and perfectly stirred reactors, and problems of reactive boundary layers, such as open or enclosed jet flames, or flames in a wall boundary layer. The codes were developed from RUN-1DL, described below, and are now maintained and distributed by SoftPredict. Refer to the Web site http://www.rotexo.com/cms/index.php for more information.

RUN-1DL: Rogg B. The cambridge universal laminar flamelet computer code. In: Peters N, Rog B, editors. Reduced kinetic mechanisms for applications in combustion systems. Berlin–Heidelberg–New York: Springer, 1993 Appendix C (Lecture Notes in Physics m15). A Fortran computer code for the simulation of steady, laminar, one-dimensional and quasi one-dimensional, chemically reacting flows such as (1) unstrained, premixed freely propagating and burner-stabilized flames, (2) strained, premixed flames, diffusion flames, and partially premixed diffusion flames, (3) linearly, cylindrically, and spherically symmetrical flames, (4) tubular flames, and (5) two-phase flames involving single droplets and sprays. The code employs detailed multi-component models of chemistry, thermodynamics, and molecular transport, but simpler models can also be implemented. For example, the code accepts various chemistry models including detailed mechanisms of elementary reactions, systematically reduced kinetic mechanisms, one-step global finite–rate reactions, and the flame-sheet model (diffusion flames). Also implemented are radiation models, viz., a simple model based on the optically thin limit and a detailed model valid for the entire optical range. User-specified transport equations can also be provided to solve the equations for soot volume fraction and number density or the equations for a particle phase in particle laden flames. For more information, see the description under COSILAB.

FlameMaster v3.3: A C++ Computer Program for 0D Combustion and 1D Laminar Flame Calculations. FlameMaster was developed by H. Pitsch. The code includes homogeneous reactor or plug flow reactors, steady counter-flow diffusion flames with potential flow or plug flow boundary conditions, freely propagating premixed flames, and the steady and unsteady flamelet equations. More information can be obtained from http://www.itv.rwth-aachen.de/downloads/flamemaster/.

AIM: Kramer MA, Calo JM, Rabitz H. An improved computational method for sensitivity analysis: Green's function method with AIM. Appl Math Model 1981;5:432. Program for performing sensitivity analysis of temporal chemical kinetic problems. The program allows for the calculation of first and second order sensitivity coefficients as well as for Green's function coefficients. A detailed description of the usage and interpretation of these gradients is given by Yetter RA, Dryer FL, Rabitz H. Some interpretive aspects of elementary sensitivity gradients in combustion kinetics modeling. Combust Flame 1985;59:107–133. The program is used in combination with other computer codes such as CONP.

KINALC: Turanyi T. Comput. Chem 1990;14:253. Central Research Institute for Chemistry H-1525, Budapest, PO Box 17, Hungary (1995). KINALC is a post processor fortran computer program (kinalc.f) for CHEMKIN based simulation programs including SENKIN, PSR, SHOCK, PREMIX, and EQUIL. The program performs three types of analysis: processing sensitivity analysis results, extracting information from reaction rates and stoichiometry, and providing kinetic information about species. Processing of sensitivity information includes calculating the sensitivity of objective functions formed from concentrations of several species. In addition, a principal component analysis of the sensitivity matrix can be performed. This eigenvector-eigenvalue analysis groups the parameters on the basis of their effect on the model output, for example, it will show which parameters have to be changed simultaneously for a maximum change of the concentration of one or several species. KINALC carries out rate-of-production analysis and gives a summary of important reactions. The matrix of normed reaction rate contributions can be considered as the sensitivity of reaction rates, and the principal component analysis of this matrix can be used for mechanism reduction. KINALC can estimate the instantaneous error of assumed steady-state species, and thus guide the selection of such species (Turanyi T, Tomlin A, Pilling MJ. J Phys Chem 1993;97:163). KINALC accepts mechanisms with irreversible reactions only. MECHMOD is a fortran computer program (mechmod.f) that transforms a mechanism with reversible reactions to one with pairs of irreversible reactions.Information on KINALC can be obtained from http://garfield.chem.elte.hu/Combustion/kinalc.htm.

XSENKPLOT: Burgess D. An interactive, graphics postprocessor for numerical simulations of chemical kinetics. Gaithersburg, MD: Reacting Flows Group, Process Measurements Division, NIST. An interactive, graphics postprocessor for numerical simulations of chemical kinetics calculations. This graphics postprocessor allows one to rapidly sort through and display species and reaction information generated in numerical simulations. Such interactive computations facilitate the development of a fundamental understanding of coupled chemically reacting systems by providing the ability to quickly probe the impact of process parameters and proposed mechanisms. The FORTRAN code is configured to be used in conjunction with the SENKIN and CHEMKIN computer codes.