KINETICS: A computer program to analyze chemical reaction data. Revision 2

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KINETICS (Version 3.2) is a copyrighted, user-friendly kinetics analysis computer program designed for reactions such-as kerogen or polymer decomposition. It can fit rate parameters to chemical reaction data (rate or cumulative reacted) measured at a series of constant temperatures, constant heating rates, or arbitrary thermal histories. The program uses two models with conversion-dependent Azrhenius parameters and two models with activation energy distributions. The discrete distribution model fits an average frequency factor and relative fractions and activation energies for up to 25 parallel, fast-order reactions. The Gaussian distribution model fits a frequency factor, activation energy, Gaussian distribution parameter, and reaction order ... continued below

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14 p.

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Braun, R.L. & Burnham, A.K. September 1, 1994.

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Description

KINETICS (Version 3.2) is a copyrighted, user-friendly kinetics analysis computer program designed for reactions such-as kerogen or polymer decomposition. It can fit rate parameters to chemical reaction data (rate or cumulative reacted) measured at a series of constant temperatures, constant heating rates, or arbitrary thermal histories. The program uses two models with conversion-dependent Azrhenius parameters and two models with activation energy distributions. The discrete distribution model fits an average frequency factor and relative fractions and activation energies for up to 25 parallel, fast-order reactions. The Gaussian distribution model fits a frequency factor, activation energy, Gaussian distribution parameter, and reaction order for up to 3 parallel reactions. For both distribution models, if the experiments are at a series of constant heating rates, the program uses a very fast approximate fitting procedure to determine possible initial parameter-estimates for the subsequent nonlinear regression analysis. This increases the probability that the regression analysis will properly. converge with a minimum of computer time. Once convergence is reached by the discrete model, the parameter space is further systematically searched to achieve global convergence. With the Gaussian model, the calculated rates or integrals can be convoluted with an experimental tracer signal during the nonlinear regression to account for dispersion effects often found in real chemical reaction data. KINETICS can also be used in an application mode to calculate reaction rates and integrals for previously determined Gaussian or discrete, parameters, using an arbitrary thermal history. Four additional models have been incorporated for the kinetics analysis of polymers and other materials, including some kerogens, which have a reaction-rate profile that is narrower than that for a single first-order reaction.

Physical Description

14 p.

Notes

OSTI as DE95015986

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  • Other Information: PBD: Sep 1994

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  • Other: DE95015986
  • Report No.: UCID--21588-Rev.2
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/103091 | External Link
  • Office of Scientific & Technical Information Report Number: 103091
  • Archival Resource Key: ark:/67531/metadc626788

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  • September 1, 1994

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • Feb. 17, 2016, 12:52 p.m.

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Braun, R.L. & Burnham, A.K. KINETICS: A computer program to analyze chemical reaction data. Revision 2, report, September 1, 1994; California. (digital.library.unt.edu/ark:/67531/metadc626788/: accessed October 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.