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Evaluation of activation energy of thermally stimulated solid‐state reactions under arbitrary variation of temperature
Author(s) -
Vyazovkin Sergey
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199702)18:3<393::aid-jcc9>3.0.co;2-p
Subject(s) - activation energy , variation (astronomy) , thermodynamics , reliability (semiconductor) , kinetic energy , energy (signal processing) , thermal , solid state , temperature coefficient , chemistry , mathematics , materials science , computer science , statistical physics , physics , statistics , quantum mechanics , astrophysics , power (physics)
The thermal effect of a reaction makes the temperature inside the reaction system deviate from a prescribed heating program. To take into account the effect of such temperature deviations on kinetic evaluations, a computational method applicable to an arbitrary variation in temperature has been developed. The method combines the isoconversional principle of evaluating the activation energy with numerical integration of the equation, dα/dt = k[T(t)]f(α), over the actual variation of the temperature with the time, T(t). Details of the numerical algorithm are reported. A model example has been used to verify the reliability of this method as compared to an analogous method which does not account for the deviations of the temperature from a prescribed program. The method has been tested for tolerance for noise in the temperature. © 1997 by John Wiley & Sons, Inc.