Simulation and non-linear optimization of Sestak-Berggren kinetics

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F20%3A39916419" target="_blank" >RIV/00216275:25310/20:39916419 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0022309320305032?via=ihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0022309320305032?via=ihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jnoncrysol.2020.120391" target="_blank" >10.1016/j.jnoncrysol.2020.120391</a>

Result language
angličtina
Original language name
Simulation and non-linear optimization of Sestak-Berggren kinetics
Original language description
The effect of procedural conditions (density of points, initial value of conversion rate) on the accuracy of Sestak-Berggren (AC) simulations was studied. Newly developed software programmed in R-language and using the LSODA initial-value-problem-solver was used to simulate sets of AC kinetic data-sets with increasing precision. Evaluation of the kinetic data-sets was done using the benchmark commercial software, Thermokinetics (Netzsch), to consolidate uniformity of the data treatment. Whereas the points density used during the simulation had no effect on the resulting shape of the kinetic peak (and the corresponding kinetic description), the initial value of conversion rate was found to crucially influence the shape/parameters of the resulting kinetic peak. Importance of utilizing low enough initial values of conversion rate in the AC simulations dramatically increases for positively asymmetric kinetic peaks. Based on the present results, transferability of the kinetic parameters evaluated for the generic/experimental data by different softwares was discussed.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
20501 - Materials engineering

Project
<a href="/en/project/GA17-11753S" target="_blank" >GA17-11753S: Kinetic analysis of complex physico-chemical processes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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