THE INFLUENCE OF SURFACE HYDROXYLATION OF OXIDIZED ALUMINUM ON THE MECHANISM OF ADHESIVE INTERACTION WITH POLAR AND NON-POLAR POLYMERS: MOLECULAR DYNAMICS MODELING
Rubrics: 1. CHEMISTRY
Authors:
1.
Kazan National Research Technological University
2.
KNITU
3.
Kazan National Research Technological University
4.
Kazan National Research Technological University
5.
KNITU
6.
KNITU; KNRTU
7.
KNITU
Type:
Article
Pages:
from 42
to 55
Status:
Published
Received:
14.01.2026
Accepted:
09.02.2026
Published:
26.02.2026
Language:
Russian
Keywords:
ADHESIVE INTERACTIONS, HYDROXYLATED ALUMINUM SURFACE, MOLECULAR DYNAMICS, OXIDIZED ALUMINUM SURFACE, ADHESIVE-SUBSTRATE SYSTEM, FUNCTIONAL GROUPS
Abstract:
Adhesive interactions between polymers (adhesives) and an aluminum surface (substrate) were investigated using molecular dynamics methods. Polyethylene terephthalate (PET) and atactic polypropylene (PP), characterized by different acid-base properties, were considered as adhesives. Oxidized (γ-Al2O3) and hydroxylated (γ-Al2O3-OH) aluminum surfaces were used as substrates. The mechanisms and strength of adhesive interaction in the adhesive-substrate systems were analyzed using radial distribution functions and the work of adhesion. It was established that PET models with a degree of polymerization n=90 and PP models with n=20 are the most representative of real adhesives, as their calculated density and glass transition temperature values are in good agreement with experimental data. It was shown that the PET-γ-Al2O3 system is formed due to specific interactions between the functional groups of PET (oxygen atoms of the ester group and carbon atoms of the aromatic fragment) and the atoms of the γ-Al2O3 surface. In contrast, in the PP-γ-Al2O3 system, non-specific (hydrogen bonding) intermolecular interactions provide the main contribution to the formation of the adhesive-substrate system. It was found that hydroxylation of the γ-Al2O3surface leads to a change in the adhesive interaction mechanism: for PET, the interaction strength decreases due to the formation of only hydrogen bonds between PET atoms and γ-Al2O3-OH, whereas for PP, the adhesive interaction strength increases due to an increase in the number of hydrogen bonds.
Adhesive interactions between polymers (adhesives) and an aluminum surface (substrate) were investigated using molecular dynamics methods. Polyethylene terephthalate (PET) and atactic polypropylene (PP), characterized by different acid-base properties, were considered as adhesives. Oxidized (γ-Al2O3) and hydroxylated (γ-Al2O3-OH) aluminum surfaces were used as substrates. The mechanisms and strength of adhesive interaction in the adhesive-substrate systems were analyzed using radial distribution functions and the work of adhesion. It was established that PET models with a degree of polymerization n=90 and PP models with n=20 are the most representative of real adhesives, as their calculated density and glass transition temperature values are in good agreement with experimental data. It was shown that the PET-γ-Al2O3 system is formed due to specific interactions between the functional groups of PET (oxygen atoms of the ester group and carbon atoms of the aromatic fragment) and the atoms of the γ-Al2O3 surface. In contrast, in the PP-γ-Al2O3 system, non-specific (hydrogen bonding) intermolecular interactions provide the main contribution to the formation of the adhesive-substrate system. It was found that hydroxylation of the γ-Al2O3surface leads to a change in the adhesive interaction mechanism: for PET, the interaction strength decreases due to the formation of only hydrogen bonds between PET atoms and γ-Al2O3-OH, whereas for PP, the adhesive interaction strength increases due to an increase in the number of hydrogen bonds.
Keywords:
ADHESIVE INTERACTIONS, HYDROXYLATED ALUMINUM SURFACE, MOLECULAR DYNAMICS, OXIDIZED ALUMINUM SURFACE, ADHESIVE-SUBSTRATE SYSTEM, FUNCTIONAL GROUPS
ADHESIVE INTERACTIONS, HYDROXYLATED ALUMINUM SURFACE, MOLECULAR DYNAMICS, OXIDIZED ALUMINUM SURFACE, ADHESIVE-SUBSTRATE SYSTEM, FUNCTIONAL GROUPS
