Computer simulation of interaction of silicate and phosphate additives by quantum chemical analysis

Abstract

Computer simulation of interaction of silicate and phosphate additives by quantum chemical analysis

Mayba I. A., Migal ' Yu. F., Glazunov, D. V., Nikitina M. I., Nikitin E. I.

Incoming article date: 05.09.2018

This paper presents two methods of computer simulation (quantum chemical analysis and molecular dynamics) of the interaction of additives with the iron surface. Quantum chemical interaction of silicate and phosphate additives with iron surface was carried out. The plate model was used for quantum chemical analysis, calculations were carried out in the DFT approximation. The method of molecular dynamics is based on the calculation of the evolution of the system of interacting particles of atoms and molecules by integrating the equations of their motion. It is shown that the oxidation of the surface leads to a decrease in the adhesion energy of both individual additives and their combinations, allowing to find the influencing factors on the behavior of tribosystems.

Keywords: lubricant, method, quantum chemical analysis, molecular dynamics, tribology, friction, computer simulation