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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20501 - Materials engineering

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

1361-651X

Volume of the periodical

32

Issue of the periodical within the volume

3

Country of publishing house

GB - UNITED KINGDOM

Number of pages

21

Pages from-to

035014

UT code for WoS article

001168944300001

EID of the result in the Scopus database

2-s2.0-85185939716