Open Access Received:   |   Accepted:   |   Published:

DENSITY FUNCTIONAL THEORY STUDY OF THE MOLECULAR INTERACTIONS IN POLYETHYLENE–GELATIN–WATER BIOCOMPOSITES

Burkhanova N.J., Nurgaliev I.N., Normuradov N.F.

Institute of Polymer Chemistry and Physics, Tashkent, Uzbekistan

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Abstract. This study investigates the molecular interactions within polyethylene–gelatin–glycerol biocomposites using density functional theory (DFT) calculations. The research focuses on inter-molecular interactions, adsorption behavior, and electronic properties to evaluate the compatibility and stability of the composite system. FTIR spectral analysis identifies characteristic peaks for gelatin, glycerol, and maleic anhydride-grafted polyethylene (MPE), confirming the formation of hydrogen bonds and interfacial crosslinking. Calculated interaction energies and electronic structure analysis indicate strong molecular interactions, particularly between gelatin’s amide groups and MPE’s maleic anhydride moieties. The role of glycerol and triglycerides as plasticizers is also examined, revealing their impact on composite morphology and mechanical properties. These findings contribute to a deeper understanding of biopolymer–synthetic polymer interactions, supporting the development of biodegradable materials with enhanced mechanical performance and environmental sustainability.

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Key words. polyethylene, gelatin, glycerol, biocomposite, DFT modeling, molecular interactions, hydrogen bonding, biodegradable materials.


DOI: http://uzpolymerjournal.com/articles/article.php?id=250101

*Corresponding author: Nurgaliev I.N.,Institute of Polymer Chemistry and Physics, Tashkent, Uzbekistan

Citation: Burkhanova N.J., Nurgaliev I.N., Normuradov N.F., DENSITY FUNCTIONAL THEORY STUDY OF THE MOLECULAR INTERACTIONS IN POLYETHYLENE–GELATIN–WATER BIOCOMPOSITES. Uzbekistan Journal of Polymers, Vol. 4(1) 2025: pp.5-16. DOI: http://uzpolymerjournal.com/articles/article.php?id=250101

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