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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F24%3A39922018" target="_blank" >RIV/00216275:25310/24:39922018 - isvavai.cz</a>

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-651X/ad2788" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-651X/ad2788</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-651X/ad2788" target="_blank" >10.1088/1361-651X/ad2788</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

1361-651X

Svazek periodika

32

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

21

Strana od-do

035014

Kód UT WoS článku

001168944300001

EID výsledku v databázi Scopus

2-s2.0-85185939716