Computer simulation of the interaction of the surface of an aluminosilicate filler and an organoelement modifier
Geometry optimization and molecular dynamics modeling are performed in the quantum-classical approximation for a phosphorus-boron-containing oligomer and aluminosilicate microspheres. By modeling the phosphorusboron-containing oligomer with the numbers of units of 3—5, the possibility of the appearance of internal cycles in oligomers with the number of chain units more than 3 as a result of the formation of bonds of boron atoms with the oxygen of the phosphorus atom was established. The interaction of the surface of the aluminosilicate filler and the phosphorus-boron-containing oligomer modifier is due to hydrogen bonds between the hydroxyl groups of the silicon atoms of the aluminosilicate filler and the oxygen and hydrogen atoms of the oligomer. Keywords: phosphorus-boron-containing oligomer, aluminosilicate microspheres, computer simulation. [email protected]