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Research Article

Linear and Nonlinear Procedures in Isoconversional Computations of the Activation Energy of Nonisothermal Reactions in Solids

Sergey Vyazovkin* and David Dollimore

Department of Chemistry, The University of Toledo, Ohio 43606

J. Chem. Inf. Comput. Sci., 1996, 36 (1), pp 42–45

DOI: 10.1021/ci950062m

Publication Date (Web): January 24, 1996

To whom correspondence should be addressed. Present address: Department of Chemistry, The University of Utah, Salt Lake City, UT 84112.

Abstract

An integral isoconversional method provides a linear procedure to estimate the activation energy (E_α) at a given conversion (α) but only when an oversimplified approximation of the temperature integral (p(x), where x = E/RT, R is the gas constant and T is the temperature) is used. Although the relative error in E_α is several times less than the relative error in p(x) it happens to be substantial at x < 13. In the present study a nonlinear procedure to estimate E_α has been developed. It shows very low relative errors in E_α which are practically independent of x. The computations have been performed for model reactions as well as for the thermal decomposition of Cu₄OCl₆(triphenylphosphine oxide)₄.