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Automated construction of pressure-dependent gas-phase kinetic models : new pathways for old problems

(2003)
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Abstract
Advancement in the understanding and design of such important gas-phase processes as light hydrocarbon cracking, combustion, and partial oxidn. hinges, in part, on the development of correct, detailed chem. kinetic models. But the size and complexity of the required chem. mechanisms makes them extremely difficult to construct by hand. Chemists and engineers have thus turned to software tools that attempt to build these large mechanisms automatically. But these tools cannot treat pressure-dependent reaction networks, nor do they systematically terminate the otherwise combinatorial growth of a computer-generated chem. mechanism -- limiting their usefulness. We present a new, elementary-step-based mechanism generation algorithm which combines an integrated approach to pressure-dependent reactions with a rational, flux-based criteria for truncating mechanism growth. Examples for methane and ethane pyrolysis reveal important new pathways, not previously considered by other researchers, and suggest the power of explicit, elementary-step based mechanism generation in solving industrially relevant problems. [on SciFinder(R)]

Citation

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Chicago
Matheu, David, Jeffrey M. Grenda, Mark Saeys, and Jr. Green, William H. 2003. “Automated Construction of Pressure-dependent Gas-phase Kinetic Models : New Pathways for Old Problems.” In American Chemical Society.
APA
Matheu, D., Grenda, J. M., Saeys, M., & Green, William H., J. (2003). Automated construction of pressure-dependent gas-phase kinetic models : new pathways for old problems. Presented at the 226th National Meeting of the American-Chemical-Society, American Chemical Society.
Vancouver
1.
Matheu D, Grenda JM, Saeys M, Green, William H. J. Automated construction of pressure-dependent gas-phase kinetic models : new pathways for old problems. American Chemical Society; 2003.
MLA
Matheu, David, Jeffrey M. Grenda, Mark Saeys, et al. “Automated Construction of Pressure-dependent Gas-phase Kinetic Models : New Pathways for Old Problems.” American Chemical Society, 2003. Print.
@inproceedings{8534086,
  abstract     = {Advancement in the understanding and design of such important gas-phase processes as light hydrocarbon cracking, combustion, and partial oxidn. hinges, in part, on the development of correct, detailed chem. kinetic models.  But the size and complexity of the required chem. mechanisms makes them extremely difficult to construct by hand.  Chemists and engineers have thus turned to software tools that attempt to build these large mechanisms automatically.  But these tools cannot treat pressure-dependent reaction networks, nor do they systematically terminate the otherwise combinatorial growth of a computer-generated chem. mechanism -- limiting their usefulness.  We present a new, elementary-step-based mechanism generation algorithm which combines an integrated approach to pressure-dependent reactions with a rational, flux-based criteria for truncating mechanism growth.  Examples for methane and ethane pyrolysis reveal important new pathways, not previously considered by other researchers, and suggest the power of explicit, elementary-step based mechanism generation in solving industrially relevant problems. [on SciFinder(R)]},
  author       = {Matheu, David and Grenda, Jeffrey M. and Saeys, Mark and Green, William H., Jr.},
  issn         = {0065-7727 },
  language     = {eng},
  location     = {NEW YORK, NY},
  publisher    = {American Chemical Society},
  title        = {Automated construction of pressure-dependent gas-phase kinetic models : new pathways for old problems},
  year         = {2003},
}