QUANTUM-CHEMICAL AND EXPERIMENTAL STUDIES OF THE FEATURES OF INTERMOLECULAR INTERACTIONS IN COMPLEX SYSTEMS «AROMATIC POLYAMIDE-ARAMID FIBER-SILICA GEL»
DOI:
https://doi.org/10.15421/jchemtech.v33i3.337894Keywords:
aromatic polyamide, aramid fiber, silica gel, in situ, intermolecular interaction, hydrogen bond, absorption spectrumAbstract
The article presents the results of quantum-chemical studies of polymer composite materials based on aromatic polyamide modified with silica gel and aramid fiber. Structural models of the initial components with the distribution of electrostatic charges on atoms and the determination of characteristic interatomic distances are proposed. Theoretical models of complexes in the «polyamide-silica gel» system are constructed, reflecting the most probable intermolecular interactions of the polymer matrix with the filler. The reliability of the results is confirmed by IR spectroscopy data. It was established that the main contribution to the stabilization of the polymer-filler structure is provided by the formation of hydrogen bonds between the oxygen atoms of the carbonyl groups of polyamide and hydroxyl groups on the surface of the silica gel. It is shown that composite materials obtained by in situ combining the initial components of polymer compositions showed an improvement in properties of up to 10% in individual parameters compared to materials obtained using traditional technology, which indicates more effective interfacial interaction in these systems.
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