Simulation and non-linear optimization of Sestak-Berggren kinetics
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Simulation and non-linear optimization of Sestak-Berggren kinetics
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Simulation and non-linear optimization of Sestak-Berggren kinetics
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
20501 - Materials engineering
Návaznosti výsledku
Projekt
<a href="/cs/project/GA17-11753S" target="_blank" >GA17-11753S: Kinetická analýza komplexních fyzikálně chemických procesů</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Non-Crystalline Solids
ISSN
0022-3093
e-ISSN
—
Svazek periodika
550
Číslo periodika v rámci svazku
December
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
8
Strana od-do
"120391-1"-"120391-8"
Kód UT WoS článku
000589930600008
EID výsledku v databázi Scopus
2-s2.0-85091983344