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Evaluation of kinetic parameters from TVA data. A computer simulation approach
Author(s) -
Roche Rodney S.
Publication year - 1974
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.1974.070181206
Subject(s) - activation energy , arrhenius equation , kinetic energy , order of reaction , simple (philosophy) , thermodynamics , position (finance) , thermal , computer science , reaction rate , mathematics , materials science , algorithm , chemistry , kinetics , physics , reaction rate constant , philosophy , epistemology , quantum mechanics , finance , economics , catalysis , biochemistry
A simple computer simulation of linear temperature‐programmed thermal volatilization analysis (TVA) provides useful insights into the effects of the order of reaction n , the Arrhenius preexponential factor A , the overall activation energy δ E , and the linear rate of heating β on the position and shape of TVA thermograms. Analysis of the numerical results of simulation experiments leads to a method for evaluating Δ E , A , and n from TVA data. The computer‐simulation approach can easily incorporte mechanistic complexity. The latter possibility is applied to cases where n and Δ E are changing during the course of reaction, and it is shown that the proposed method gives good recovery of Δ E for such reactions.