Study of Mathematical Models Describing the Thermal Decomposition of Polymers Using Numerical Methods
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Study of Mathematical Models Describing the Thermal Decomposition of Polymers Using Numerical Methods
Original language description
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'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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Polymers
ISSN
2073-4360
e-ISSN
2073-4360
Volume of the periodical
17
Issue of the periodical within the volume
9
Country of publishing house
CH - SWITZERLAND
Number of pages
34
Pages from-to
1197
UT code for WoS article
001486183600001
EID of the result in the Scopus database
2-s2.0-105004792968