What is CHEMKIN 2 and Why You Need It for Your Chemical Kinetics Modeling Projects

CHEMKIN 2 DOWNLOAD: A Guide to the Chemical Kinetics Software

CHEMKIN 2 is a software package that allows you to model complex chemical kinetics problems involving gas-phase reactions, equilibrium, and transport properties. It is widely used in various fields such as combustion, chemical processing, microelectronics, automotive, and atmospheric science. In this article, you will learn what CHEMKIN 2 is, how to download and install it, how to use it, and how to compare it with other versions of CHEMKIN.

CHEMKIN 2 DOWNLOAD

What is CHEMKIN 2?

CHEMKIN 2 is a collection of data bases and subroutines written in text files and FORTRAN code that can be used to solve problems involving gas-phase kinetics, equilibrium, and transport properties. It was originally developed at Sandia National Laboratories in the 1980s and has been updated and improved over the years. It consists of the core library named cklib for homogeneous gas-phase reaction/transport, as well as several programs and utilities for different types of problems.

The history and development of CHEMKIN 2

CHEMKIN was first developed in the late 1970s at Sandia National Laboratories as a tool for modeling combustion processes. It was based on the work of Dixon-Lewis, Warnatz, Kee, Rupley, Miller, Coltrin, Grcar, Smooke, Mitchell, Pitz, Westbrook, Dryer, Petersen, Hanson, Gardiner Jr., Lutz, Kee-Rupley-Miller (KRM) mechanism format, GRI-Mech mechanism format, etc. .

CHEMKIN was later extended to include other types of chemical kinetics problems such as chemical vapor deposition (CVD), surface chemistry, plasma chemistry, etc. . It also incorporated new features such as real-gas models, mechanism reduction and optimization, uncertainty analysis, surrogate fuel blend formulation, etc. .

CHEMKIN 2 is the second generation of CHEMKIN that was released in the early 1990s. It includes several improvements over the original version such as faster simulation time, more robust numerical methods, more flexible input formats, more user-friendly interface, more comprehensive documentation, etc. . It also includes several new programs and utilities such as senkin (0-dimensional kinetic simulation & sensitivity analysis), premix (1-dimensional laminar premixed flame), equil (equilibrium calculation), psr (partially stirred reactor), flame1d (1-dimensional laminar diffusion flame), etc. .

The features and capabilities of CHEMKIN 2

CHEMKIN 2 has many features and capabilities that make it a powerful and versatile tool for chemical kinetics modeling. Some of the main features and capabilities are:

• It can handle complex reaction mechanisms with hundreds or thousands of species and reactions, including reversible, irreversible, elementary, global, pressure-dependent, third-body, falloff, chemically activated, etc. reactions.

• It can calculate thermodynamic and transport properties of gas-phase species using various models such as ideal gas, real gas, NASA polynomials, JANAF tables, Wilke's method, etc.

• It can solve various types of problems involving homogeneous or heterogeneous gas-phase kinetics, equilibrium, or transport phenomena using different numerical methods such as implicit/explicit integration, stiff/non-stiff solvers, adaptive time-stepping, Newton-Raphson iteration, etc.

• It can perform sensitivity analysis to identify the most influential parameters or reactions on the output variables such as temperature, pressure, species concentrations, reaction rates, etc.

• It can generate output files and plots in various formats such as ASCII text, binary data, PostScript graphics, etc.

• It can be interfaced with other software packages such as MATLAB, Excel, Tecplot, etc. for data analysis and visualization.

The applications and benefits of CHEMKIN 2

CHEMKIN 2 has many applications and benefits in various fields and industries that involve chemical kinetics modeling. Some of the main applications and benefits are:

• It can help you understand the fundamental mechanisms and dynamics of chemical reactions and processes such as combustion, pyrolysis, oxidation, reduction, cracking, reforming, etc.

• It can help you design and optimize the performance and efficiency of devices and systems such as engines, turbines, burners, boilers, furnaces, reactors, catalysts, etc.

• It can help you predict and control the emissions and pollutants from chemical processes such as NOx, COx, SOx, HCx, PMx, etc.

• It can help you simulate and test the effects of different operating conditions and parameters such as temperature, pressure, fuel/air ratio, residence time, flow rate, geometry, etc.

• It can help you develop and validate new or improved reaction mechanisms and models for various fuels and chemicals such as gasoline, diesel, jet fuel, natural gas, biomass, hydrogen, ethanol, methanol, etc.

• It can help you explore and discover new or alternative fuels and chemicals that have lower environmental impact, higher energy density, or better compatibility with existing infrastructure.

How to download and install CHEMKIN 2?

CHEMKIN 2 is a commercial software package that requires a license to use. You can obtain a license from Reaction Design, the company that owns and distributes CHEMKIN 2. You can also download a free trial version of CHEMKIN 2 from their website for evaluation purposes. Here are the steps to download and install CHEMKIN 2 on your computer.

The system requirements and license information for CHEMKIN 2

CHEMKIN 2 is compatible with Windows, Linux, and Mac OS operating systems. It requires a minimum of 512 MB of RAM and 100 MB of disk space. It also requires a FORTRAN compiler such as Intel Fortran or GNU Fortran to compile the source code. You can use any text editor or IDE to edit the input files and data files for CHEMKIN 2.

To use CHEMKIN 2, you need a valid license file that contains your user name, host name, host ID, expiration date, and encryption key. You can request a license file from Reaction Design by filling out an online form or contacting their sales team. You can also request a free trial license file that is valid for 30 days. You need to place the license file in the same directory as the CHEMKIN 2 executable files or set an environment variable named CK_LICENSE to point to the license file location.

The steps to download and install CHEMKIN 2 on Windows, Linux, or Mac OS

The steps to download and install CHEMKIN 2 are similar for Windows, Linux, or Mac OS. Here are the general steps:

• Go to the Reaction Design website and register for an account or log in with your existing account.

• Go to the Downloads section and select CHEMKIN 2 from the list of products.

• Choose the version and platform that match your system and click on the Download button.

• Save the zip file to your preferred location and extract it using a zip utility such as WinZip or 7-Zip.

• Open a command prompt or terminal window and navigate to the extracted folder.

• Run the install script by typing "install" (without quotes) and follow the instructions on the screen.

• Specify the location where you want to install CHEMKIN 2 and confirm the installation.

• Copy your license file to the installation directory or set the CK_LICENSE environment variable.

• Test your installation by running one of the example problems included in the installation directory.

The troubleshooting tips and support resources for CHEMKIN 2

If you encounter any problems or errors while downloading, installing, or using CHEMKIN 2, you can try some of these troubleshooting tips:

• Check your system requirements and make sure they meet the minimum specifications for CHEMKIN 2.

• Check your license file and make sure it is valid, not expired, and matches your user name, host name, and host ID.

• Check your input files and data files and make sure they are formatted correctly and do not contain any syntax errors or missing values.

• Check your output files and plots and make sure they are consistent with your expectations and do not contain any anomalies or discrepancies.

• Check your FORTRAN compiler and make sure it is compatible with CHEMKIN 2 and has the necessary libraries and options enabled.

If you still need help or have any questions or feedback about CHEMKIN 2, you can contact Reaction Design by email, phone, or online form. You can also visit their website for more information and resources such as documentation, tutorials, FAQs, forums, webinars, etc.

How to use CHEMKIN 2?

CHEMKIN 2 is a user-friendly and flexible software package that allows you to model various types of chemical kinetics problems. To use CHEMKIN 2, you need to prepare some input files and data files that specify the problem parameters, the reaction mechanism, the thermodynamic and transport properties, and the output options. Then, you need to run one of the programs or utilities included in CHEMKIN 2 that can solve the problem type you are interested in. Finally, you need to analyze and visualize the output files and plots generated by CHEMKIN 2. Here are some of the basic concepts and terminology of CHEMKIN 2, as well as the input files and data formats, the programs and utilities, and the examples and tutorials for CHEMKIN 2.

The basic concepts and terminology of CHEMKIN 2

CHEMKIN 2 is based on some basic concepts and terminology that you need to understand before using it. Some of the main concepts and terminology are:

• A species is a chemical entity that can participate in a reaction or transport process. A species can be an atom, a molecule, a radical, an ion, etc. A species has a name, a formula, a molecular weight, a charge, etc.

• A reaction is a process that involves the transformation of one or more species into one or more other species. A reaction can be reversible or irreversible, elementary or global, pressure-dependent or pressure-independent, etc. A reaction has a rate coefficient, a stoichiometry, an order, etc.

• A mechanism is a set of reactions that describe the kinetics of a system of interest. A mechanism can be detailed or reduced, comprehensive or skeletal, validated or hypothetical, etc. A mechanism has a name, a source, a size, etc.

• A thermo file is a data file that contains the thermodynamic properties of the species involved in a mechanism. A thermo file can be based on different models such as NASA polynomials, JANAF tables, etc. A thermo file has a format, a header, a footer, etc.

• A transport file is a data file that contains the transport properties of the species involved in a mechanism. A transport file can be based on different models such as Wilke's method, etc. A transport file has a format, a header, a footer, etc.

• An input file is a text file that contains the problem parameters and options for running a CHEMKIN 2 program or utility. An input file can have different sections such as title, reactor type, initial conditions, boundary conditions, output options, etc. An input file has a format, a name, a extension, etc.

• An output file is a text or binary file that contains the results and information from running a CHEMKIN 2 program or utility. An output file can have different sections such as summary, history, sensitivity, error, etc. An output file has a format, a name, a extension, etc.

• A plot file is a graphic file that contains the plots and charts from running a CHEMKIN 2 program or utility. A plot file can have different types such as line, contour, surface, etc. A plot file has a format, a name, a extension, etc.

The input files and data formats for CHEMKIN 2

CHEMKIN 2 uses various input files and data formats to specify the problem parameters and options for running a CHEMKIN 2 program or utility. Some of the main input files and data formats are:

• A mechanism file is a text file that contains the reaction mechanism for the system of interest. A mechanism file can be written in different formats such as KRM format, GRI-Mech format, etc. A mechanism file has a name such as mech.dat or mech.inp.

• A thermo file is a text file that contains the thermodynamic properties of the species involved in the mechanism. A thermo file can be written in different formats such as NASA polynomial format, JANAF table format, etc. A thermo file has a name such as therm.dat or therm.inp.

• A transport file is a text file that contains the transport properties of the species involved in the mechanism. A transport file can be written in different formats such as Wilke's method format, etc. A transport file has a name such as tran.dat or tran.inp.

• An input file is a text file that contains the problem parameters and options for running a CHEMKIN 2 program or utility. An input file can be written in different formats depending on the program or utility being used. For example, senkin uses SENKIN format, premix uses PREMIX format, equil uses EQUIL format, etc. An input file has a name such as senkin.inp or premix.inp.

The programs and utilities included in CHEMKIN 2

CHEMKIN 2 includes several programs and utilities that can solve different types of problems involving chemical kinetics, equilibrium, and transport phenomena. Some of the main programs and utilities are:

• senkin is a program that can perform 0-dimensional kinetic simulation and sensitivity analysis for homogeneous gas-phase systems under constant volume or constant pressure conditions.

• premix is a program that can perform 1-dimensional laminar premixed flame simulation for homogeneous gas-phase systems under adiabatic or non-adiabatic conditions.

• equil is a program that can perform equilibrium calculation for homogeneous gas-phase systems under given temperature and pressure conditions.

• psr is a program that can perform partially stirred reactor simulation for homogeneous gas-phase systems under constant volume or constant pressure conditions.

• flame1d is a program that can perform 1-dimensional laminar diffusion flame simulation for heterogeneous gas-phase systems under adiabatic or non-adiabatic conditions.

• cklib is the core library of subroutines that can be used to solve problems involving homogeneous gas-phase reaction/transport phenomena. It can be linked with user-written codes or other software packages to create customized applications.

• ckinterp is a utility that can convert thermo files from one format to another format such as NASA polynomial format to JANAF table format.

• ckwyp is a utility that can generate transport files from thermo files using Wilke's method for calculating transport properties.

• ckcsv is a utility that can convert output files from binary data to ASCII text in comma-separated values (CSV) format.

• ckplot is a utility that can generate plot files from output files using PostScript graphics format.

The examples and tutorials for CHEMKIN 2

CHEMKIN 2 provides several examples and tutorials that can help you learn how to use CHEMKIN 2 for various types of problems. Some of the main examples and tutorials are:

• The examples directory in the installation directory contains several example problems for each program and utility included in CHEMKIN 2. Each example problem has its own subdirectory that contains the input files, data files, output files, plot files, and a README file that explains the problem description, the input parameters, the output results, and the plot instructions. You can run these example problems by following the instructions in the README file or by using the install script.

• The tutorials directory in the installation directory contains several tutorial problems that can guide you through the steps of using CHEMKIN 2 for different types of problems. Each tutorial problem has its own subdirectory that contains the input files, data files, output files, plot files, and a PDF file that explains the problem background, the input preparation, the program execution, the output analysis, and the plot generation. You can follow these tutorial problems by reading the PDF file or by using the install script.

• The documentation directory in the installation directory contains several documents that can provide you with more information and details about CHEMKIN 2. These documents include the User's Manual, the Programmer's Manual, the Reference Manual, and the Release Notes. You can access these documents by opening them with a PDF reader or by using the install script.

How to compare CHEMKIN 2 with other versions of CHEMKIN?

CHEMKIN 2 is not the only version of CHEMKIN available in the market. There are other versions of CHEMKIN that have been developed and released over the years. Some of these versions are CHEMKIN PRO, CHEMKIN III, CHEMKIN CFD, etc. How do you compare CHEMKIN 2 with these other versions of CHEMKIN? What are the differences and similarities between them? What are the advantages and disadvantages of using CHEMKIN 2 over them? What are the recommendations and tips for choosing the best version of CHEMKIN for your needs? Here are some answers to these questions.

The differences and similarities between CHEMKIN 2 and CHEMKIN PRO

CHEMKIN PRO is the latest and most advanced version of CHEMKIN that was released in 2010. It is a software package that combines CHEMKIN 2 with several other software packages such as ENERGICO, FUELSIM, SURFACE CHEMKIN, etc. It also includes several new features and capabilities such as graphical user interface (GUI), parallel computing, mechanism analysis, etc. .

The main differences between CHEMKIN 2 and CHEMKIN PRO are:

• CHEMKIN PRO has a GUI that allows you to create, edit, run, and visualize your problems using a point-and-click approach. CHEMKIN 2 does not have a GUI and requires you to use text files and command lines to perform your tasks.

• CHEMKIN PRO can run on multiple processors or cores using parallel computing techniques that can speed up your simulations and increase your problem size. CHEMKIN 2 can only run on a single processor or core using serial computing techniques that can limit your simulations and problem size.

• CHEMKIN PRO can perform mechanism analysis that can help you reduce, optimize, or validate your reaction mechanisms using various methods such as DRGEP, PSR-RCCEP, QSSAEP, etc. CHEMKIN 2 cannot perform mechanism analysis and requires you to use external tools or manual techniques to manipulate your reaction mechanisms.

• CHEMKIN PRO can handle heterogeneous reaction/transport phenomena involving gas-phase/surface interactions using SURFACE CHEMKIN module that can model various types of surfaces such as catalysts, electrodes, membranes, etc. CHEMKIN 2 can only handle homogeneous reaction/transport phenomena involving gas-phase systems.

• CHEMKIN PRO can handle complex fuel chemistry involving surrogate fuel blends or real fuel components using FUELSIM module that can formulate or analyze various types of fuels such as gasoline, diesel, jet fuel, etc. CHEMKIN 2 cannot handle complex fuel chemistry and requires you to use simplified or idealized fuel models such as methane, propane, etc.

CHEMKIN PRO can handle multiphase reaction/transport phenomena involving gas-phase/liquid-phase interactions using ENERGICO module that can model various types of systems such as spray combustion, droplet evaporation, liquid fuel reforming