Study of Mathematical Models Describing the Thermal Decomposition of Polymers Using Numerical Methods
Gaziza M Zhumanazarova1, Akmaral Zh Sarsenbekova2, Lyazzat K Abulyaissova2
1Department of Chemical Technology and Ecology, Karaganda Industrial University, Temirtau 101400, Kazakhstan.
Polymers
|May 14, 2025
Summary
This study models polymer thermal decomposition using numerical methods and quantum chemistry. Results show polymer structure dictates thermal stability, crucial for developing new heat-resistant materials.
Area of Science:
- Polymer Science
- Materials Chemistry
- Computational Chemistry
Background:
- Thermal decomposition of polymers is vital for waste recycling, energy recovery, and new material development.
- Understanding degradation kinetics is essential for predicting material performance and designing advanced polymers.
Purpose of the Study:
- To model the thermal decomposition kinetics of polypropylene glycol fumarate phthalate copolymers.
- To determine activation energy using various numerical methods and quantum chemical calculations.
- To investigate the influence of functional groups and chemical bonds on polymer thermal stability.
Main Methods:
- Thermogravimetric analysis (TGA) data.
- Matrix-based numerical methods including QR, SVD, and Cholesky decomposition for solving systems of linear algebraic equations (SLAEs).
- Quantum chemical calculations using density functional theory (DFT) at the B3LYP/6-31G(d) level.
Main Results:
- Activation energy values were determined using Cholesky, normal equations, SVD, and QR decomposition, showing minor variations.
- Quantum chemical calculations provided insights into molecular structure and IR spectra interpretation.
- Functional group content (ether, ester) and chemical bond types significantly influence decomposition mechanisms and thermal parameters.
Conclusions:
- The polymer's structural architecture is the primary determinant of its thermal stability.
- The integration of numerical approximation and quantum chemical analysis offers a novel approach to studying polymer thermal behavior.
- This methodology can guide the design of heat-resistant polymers for agricultural and environmental applications.
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