National Academies Press: OpenBook

Transforming Combustion Research through Cyberinfrastructure (2011)

Chapter: Appendix B: CHEMKIN Chemical Kinetics Software

« Previous: Appendix A: The GRIMech Model
Suggested Citation:"Appendix B: CHEMKIN Chemical Kinetics Software." National Research Council. 2011. Transforming Combustion Research through Cyberinfrastructure. Washington, DC: The National Academies Press. doi: 10.17226/13049.
×

Appendix B
CHEMKIN Chemical Kinetics Software

To provide insight into the role of various parameters and components of idealized combustion systems, software tools have been developed to simulate these systems. For example, models for premixed laminar flames started to appear in the 1960s at about the same time that research was revealing insights about chemical kinetic reaction mechanisms. Much of the new understanding about kinetics at the time was a result of the give-and-take between laminar premixed flame experiments and models.

The initial laminar flame models were inefficient and difficult to use, until a group of researchers (experimental and theoretical chemists and applied mathematicians) at the Sandia National Laboratories in Livermore, California, developed a significantly better flame model. That group also developed models for other common, idealized zero-dimensional combustion problems, including the plug-flow reactor, the jet-stirred reactor, the constant-volume reactor, and the rapid-compression machine. The group’s full software package was entitled “CHEMKIN—A Chemical Kinetics Software Package.”

The CHEMKIN software package provided a very convenient interface for specifying chemical kinetic reaction mechanisms, thermochemical data, and transport parameters, together with the computer software necessary to evaluate the various properties needed in the governing equations. Each of the individual system models was as good as, or significantly better than, any comparable models available at the time, and the authors made the entire package available to the general combustion community at no cost. In addition to the broad functionality of the

Suggested Citation:"Appendix B: CHEMKIN Chemical Kinetics Software." National Research Council. 2011. Transforming Combustion Research through Cyberinfrastructure. Washington, DC: The National Academies Press. doi: 10.17226/13049.
×

software, distribution of the source code for CHEMKIN made it easy for others to modify the codes to suit any special needs of individual groups, greatly accelerating the growth in combustion-simulation capabilities in new directions.

This attractive combination of significant functionality, convenience, and zero cost rapidly made CHEMKIN the software tool of choice throughout the technical combustion world, and it rapidly became effectively an industry standard. This result had far-reaching and somewhat unexpected effects. It was no longer necessary for each research group to develop its own computational tools, especially the highly specialized models required for the challenging, stiff differential equations characteristic of chemical kinetic systems. It became easy for researchers anywhere to reproduce computational results carried out elsewhere. In addition, CHEMKIN enabled researchers with virtually no modeling expertise to build a computational component into their projects almost overnight. Most importantly, an individual researcher could go to another research organization anywhere in the world and quickly become completely functional because the new organization was using exactly the same modeling tools. Model improvements and new capabilities within the CHEMKIN family of models simultaneously provided the entire research community with the same new tools, with no cost or development expenses to anyone outside the core development group.

After 16 years, with minimal specified funding for its development, the CHEMKIN project at the Sandia National Laboratories ended, and the code itself was taken over by Reaction Design, a commercial company that has continued to improve the functionality and computational solvers in the CHEMKIN package (Reaction Design, 2009). However, Reaction Design started selling licenses for the software at costs that began to discourage some groups that were using these models. In addition, the codes were no longer open-source codes, so their flexibility in facilitating modifications was lost. As a result, although the CHEMKIN codes are still widely used, some users have changed to different modeling tools, while others continue to use the last free versions, which are now more than 10 years old.

The CHEMKIN history represents a case study of the enormous and far-reaching benefits made possible by a combustion cyberinfrastructure. There is enormous value in high-quality, practical, easily used software tools that simulate most of the common problems of importance to most research projects and that are constantly being refined and improved. In many cases, graduate students would learn how to use these computational tools during their master’s and doctoral research and then carry that new expertise with them into their jobs, and current professionals could change jobs and continue to use the same software tools with-

Suggested Citation:"Appendix B: CHEMKIN Chemical Kinetics Software." National Research Council. 2011. Transforming Combustion Research through Cyberinfrastructure. Washington, DC: The National Academies Press. doi: 10.17226/13049.
×

out further training. The same history also illustrates that the easy, free availability of the software is an essential piece of any cyberinfrastructure—the CHEMKIN codes are no longer an industry standard owing to increased cost, even though they have actually been improved following their privatization.

REFERENCE

Reaction Design. 2009. Chemkin MFC-3.5. San Diego, Calif.

Suggested Citation:"Appendix B: CHEMKIN Chemical Kinetics Software." National Research Council. 2011. Transforming Combustion Research through Cyberinfrastructure. Washington, DC: The National Academies Press. doi: 10.17226/13049.
×
Page 83
Suggested Citation:"Appendix B: CHEMKIN Chemical Kinetics Software." National Research Council. 2011. Transforming Combustion Research through Cyberinfrastructure. Washington, DC: The National Academies Press. doi: 10.17226/13049.
×
Page 84
Suggested Citation:"Appendix B: CHEMKIN Chemical Kinetics Software." National Research Council. 2011. Transforming Combustion Research through Cyberinfrastructure. Washington, DC: The National Academies Press. doi: 10.17226/13049.
×
Page 85
Next: Appendix C: Direct Numerical Simulations »
Transforming Combustion Research through Cyberinfrastructure Get This Book
×
Buy Paperback | $31.00 Buy Ebook | $24.99
MyNAP members save 10% online.
Login or Register to save!
Download Free PDF

Combustion has provided society with most of its energy needs for millenia, from igniting the fires of cave dwellers to propelling the rockets that traveled to the Moon. Even in the face of climate change and the increasing availability of alternative energy sources, fossil fuels will continue to be used for many decades. However, they will likely become more expensive, and pressure to minimize undesired combustion by-products (pollutants) will likely increase.

The trends in the continued use of fossil fuels and likely use of alternative combustion fuels call for more rapid development of improved combustion systems. In January 2009, the Multi-Agency Coordinating Committee on Combustion Research (MACCCR) requested that the National Research Council (NRC) conduct a study of the structure and use of a cyberinfrastructure (CI) for combustion research. The charge to the authoring committee of Transforming Combustion Research through Cyberinfrastructure was to: identify opportunities to improve combustion research through computational infrastructure (CI) and the potential benefits to applications; identify necessary CI elements and evaluate the accessibility, sustainability, and economic models for various approaches; identify CI that is needed for education in combustion science and engineering; identify human, cultural, institutional, and policy challenges and how other fields are addressing them. Transforming Combustion Research through Cyberinfrastructure also estimates the resources needed to provide stable, long-term CI for research in combustion and recommends a plan for enhanced exploitation of CI for combustion research.

  1. ×

    Welcome to OpenBook!

    You're looking at OpenBook, NAP.edu's online reading room since 1999. Based on feedback from you, our users, we've made some improvements that make it easier than ever to read thousands of publications on our website.

    Do you want to take a quick tour of the OpenBook's features?

    No Thanks Take a Tour »
  2. ×

    Show this book's table of contents, where you can jump to any chapter by name.

    « Back Next »
  3. ×

    ...or use these buttons to go back to the previous chapter or skip to the next one.

    « Back Next »
  4. ×

    Jump up to the previous page or down to the next one. Also, you can type in a page number and press Enter to go directly to that page in the book.

    « Back Next »
  5. ×

    Switch between the Original Pages, where you can read the report as it appeared in print, and Text Pages for the web version, where you can highlight and search the text.

    « Back Next »
  6. ×

    To search the entire text of this book, type in your search term here and press Enter.

    « Back Next »
  7. ×

    Share a link to this book page on your preferred social network or via email.

    « Back Next »
  8. ×

    View our suggested citation for this chapter.

    « Back Next »
  9. ×

    Ready to take your reading offline? Click here to buy this book in print or download it as a free PDF, if available.

    « Back Next »
Stay Connected!