A Comparison of Isoconversional and Model-Fitting Approaches to Kinetic Parameter Estimation and Application Predictions

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Chemical kinetic modeling has been used for many years in process optimization, estimating real-time material performance, and lifetime prediction. Chemists have tended towards developing detailed mechanistic models, while engineers have tended towards global or lumped models. Many, if not most, applications use global models by necessity, since it is impractical or impossible to develop a rigorous mechanistic model. Model fitting acquired a bad name in the thermal analysis community after that community realized a decade after other disciplines that deriving kinetic parameters for an assumed model from a single heating rate produced unreliable and sometimes nonsensical results. In its place, ... continued below

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12 p. (0.5 MB)

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Burnham, A K May 17, 2006.

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Chemical kinetic modeling has been used for many years in process optimization, estimating real-time material performance, and lifetime prediction. Chemists have tended towards developing detailed mechanistic models, while engineers have tended towards global or lumped models. Many, if not most, applications use global models by necessity, since it is impractical or impossible to develop a rigorous mechanistic model. Model fitting acquired a bad name in the thermal analysis community after that community realized a decade after other disciplines that deriving kinetic parameters for an assumed model from a single heating rate produced unreliable and sometimes nonsensical results. In its place, advanced isoconversional methods (1), which have their roots in the Friedman (2) and Ozawa-Flynn-Wall (3) methods of the 1960s, have become increasingly popular. In fact, as pointed out by the ICTAC kinetics project in 2000 (4), valid kinetic parameters can be derived by both isoconversional and model fitting methods as long as a diverse set of thermal histories are used to derive the kinetic parameters. The current paper extends the understanding from that project to give a better appreciation of the strengths and weaknesses of isoconversional and model-fitting approaches. Examples are given from a variety of sources, including the former and current ICTAC round-robin exercises, data sets for materials of interest, and simulated data sets.

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12 p. (0.5 MB)

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  • Presented at: NATAS 34th Annual conference, Bowling Green, KY, United States, Aug 06 - Aug 09, 2006

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  • Report No.: UCRL-CONF-221685
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 900446
  • Archival Resource Key: ark:/67531/metadc889320

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  • May 17, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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  • April 13, 2017, 3:44 p.m.

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Burnham, A K. A Comparison of Isoconversional and Model-Fitting Approaches to Kinetic Parameter Estimation and Application Predictions, article, May 17, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc889320/: accessed December 9, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.