Study of Mathematical Models Describing the Thermal Decomposition of Polymers Using Numerical Methods

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F25%3A10510010" target="_blank" >RIV/00216208:11310/25:10510010 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KkD0NB0TFn" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KkD0NB0TFn</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/polym17091197" target="_blank" >10.3390/polym17091197</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Study of Mathematical Models Describing the Thermal Decomposition of Polymers Using Numerical Methods

Popis výsledku v původním jazyce

This research presents the results of a combined numerical and experimental study of the thermal decomposition behavior of copolymers based on polypropylene glycol fumarate phthalate. The thermal decomposition of polymers plays a key role in various fields, such as waste recycling and energy recovery, and in the development of new materials. The objective of this study is to model the degradation kinetics using thermogravimetric data, matrix-based numerical methods, and quantum chemical calculations. To solve the resulting systems of linear algebraic equations (SLAEs), matrix decomposition algorithms (QR, SVD, and Cholesky) were employed, which enabled the determination of activation energy values for the process. Comparison of the activation energy (Ea) results obtained using the decomposition method of Cholesky (207.21 kJ/mol), normal equations (205.22 kJ/mol), singular value decomposition (206.23 kJ/mol), and QR decomposition (206.23 kJ/mol) showed minor changes that were associated with the features of each method. Quantum chemical calculations based on density functional theory (DFT) at the B3LYP/6-31G(d) level were performed to analyze the molecular structure and interpret the IR spectra. This study establishes that the content of functional groups (ether and ester) and the type of chemical bonds exert critical influences on the decomposition mechanism and associated thermal parameters. The results confirm that the polymer&apos;s structural architecture governs its thermal stability. The scientific novelty of this work lies in the integration of numerical approximation methods and quantum chemical analysis for investigating the thermal behavior of polymers. This approach is applied for the first time to copolymers of this composition and may be employed in the design of heat-resistant materials for agricultural and environmental applications.

Název v anglickém jazyce

Study of Mathematical Models Describing the Thermal Decomposition of Polymers Using Numerical Methods

Popis výsledku anglicky

This research presents the results of a combined numerical and experimental study of the thermal decomposition behavior of copolymers based on polypropylene glycol fumarate phthalate. The thermal decomposition of polymers plays a key role in various fields, such as waste recycling and energy recovery, and in the development of new materials. The objective of this study is to model the degradation kinetics using thermogravimetric data, matrix-based numerical methods, and quantum chemical calculations. To solve the resulting systems of linear algebraic equations (SLAEs), matrix decomposition algorithms (QR, SVD, and Cholesky) were employed, which enabled the determination of activation energy values for the process. Comparison of the activation energy (Ea) results obtained using the decomposition method of Cholesky (207.21 kJ/mol), normal equations (205.22 kJ/mol), singular value decomposition (206.23 kJ/mol), and QR decomposition (206.23 kJ/mol) showed minor changes that were associated with the features of each method. Quantum chemical calculations based on density functional theory (DFT) at the B3LYP/6-31G(d) level were performed to analyze the molecular structure and interpret the IR spectra. This study establishes that the content of functional groups (ether and ester) and the type of chemical bonds exert critical influences on the decomposition mechanism and associated thermal parameters. The results confirm that the polymer&apos;s structural architecture governs its thermal stability. The scientific novelty of this work lies in the integration of numerical approximation methods and quantum chemical analysis for investigating the thermal behavior of polymers. This approach is applied for the first time to copolymers of this composition and may be employed in the design of heat-resistant materials for agricultural and environmental applications.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Polymers

ISSN

2073-4360

e-ISSN

2073-4360

Svazek periodika

17

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

34

Strana od-do

1197

Kód UT WoS článku

001486183600001

EID výsledku v databázi Scopus

2-s2.0-105004792968