Complex process activation energy evaluated by combined utilization of differential and integral isoconversional methods

Svoboda, Roman; Luciano, Giorgio

doi:10.1016/j.jnoncrysol.2020.120003

Cited by 6 publications

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References 43 publications

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“…Our simulation software is described in [58] (links to repositories and free download therein) and extensively tested for the solid-state kinetic simulations e.g. in [51,[59][60][61]. Regarding the precision and accuracy of the simulation method, we have not identified any problems since these methods are well-known in the literature, controlled and rechecked, and implemented for several years.…”

Section: Theoretical Simulations Of the Kinetic Data-curvesmentioning

confidence: 99%

Simulation and non-linear optimization of kinetic models for solid-state processes

Luciano,

Svoboda

2024

Modelling Simul. Mater. Sci. Eng.

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Numerical simulations and optimizations methods are increasingly used in the field of kinetic analysis of solid-state processes, such as the crystallization of glassy materials. The influence of the simulations accuracy (with the two main factors being the initial value of conversion rate and the density of points) on the kinetic distortions was tested for the major solid-state kinetic models: nucleation-growth Johnson-Mehl-Avrami model, nth order reaction model, autocatalyzed nth order reaction model, diffusion models, contracting cylinder and contracting sphere models. The simulations were performed using a self-developed software based on the LSODA initial-value-problem-solver; the evaluation of the changes in the shape of the kinetic peaks was done using a commercial software that utilizes a standardized multivariate kinetic analysis approach. The accuracy was found to be influenced mainly by initial value of conversion rate. For majority of the tested kinetic models, the simulation accuracy had negligible effect on the consequently determined values activation energy, pre-exponential factor, integrated area of the kinetic peaks, or the asymmetry-determining values of the models kinetic exponents. Significant influence of the simulation accuracy was observed for the models with active autocatalytic features, which were identified to be the main source of the deviations introduced and propagated through the simulation algorithm. Contrary to the previous research, the deviations of the simulated peaks shape cannot be associated solely with the positive asymmetry of the kinetic peaks.

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