THE QUANTUM-CHEMICAL INVESTIGATION OF INTERMOLECULAR INTERACTIONS IN COMPLEX SYSTEMS «POLYAMIDE-SILICA GEL»
DOI:
https://doi.org/10.15421/082021Keywords:
ab initio calculations, intermolecular interaction, hydrogen bond, stabilization energy, vibrational spectraAbstract
The paper presents the results of quantum-chemical studies of polymer composite materials based on aromatic polyamide phenylon C1 filled with silica gel. Structural models of initial compounds with indication of charges on atoms and interatomic distances are offered. The theoretical models of complexes in «polyamide-silica gel» systems have been constructed, which describe the most probable intermolecular interactions of the polymer matrix with the filler. The adequacy of the obtained models was confirmed by the results of IR spectroscopy. It has been found that the chemical interaction of polymer molecules with the filler is carried out mainly due to the formation of strong hydrogen bonds that occur between oxygen atoms of carbonyl groups in polymer molecules and active hydroxyl groups on the surface of silica gel particles. The chemical nature for intermolecular interactions of polymer with filler has also been confirmed with preliminary physico-mechanical and thermophysical studies of polymer composite materials, as a result of which it was found, that the introduction of fine silica gel particles into the structure of phenylon C1 contributes to a significant increase of the level of stress at the yield strength, modulus of elasticity in compression and hardness with a shift of the corresponding values of heat and heat resistance of the obtained polymer composites in the area of higher temperatures.References
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