Analysis of Tribology Properties of Trimethylolpropane-based Lubricant by Molecular Dynamics

Abstract

Currently, it is crucial for the lubricant formulation industry to explore cost-effective and environmentally friendly methodologies for analyzing the tribological properties of engine aviation lubricants under high-temperature and high-pressure operating conditions. This study demonstrates the feasibility of employing molecular dynamic simulations to gain essential insights into the evolution of the tribological properties of lubricants during operation. A three-layer molecular model was devised, comprising nickel aluminide molecules in the top and bottom layers, and polyol ester in the core. The impact of sliding velocities ranging from 20 km/h to 100 km/h was investigated under varying temperature and pressure conditions. Concentration, temperature and velocity profiles, radial distribution function, mean square displacement, and friction coefficient were calculated and analyzed in detail. Notably, the highest friction coefficients – ranging from 2.5 to 0.75 - were observed at the lowest temperature and pressure conditions tested. Conversely, other sections of the gas turbine exhibited substantially lower friction coefficients – ranging from 0 to 0.01.Simulations demonstrate that increasing pressure and temperature reduce polymer chain mobility, leading to stronger internal interactions within the lubricant. Consequently, lubricant adsorption onto metal surfaces decreases. Furthermore, the lubricant performs exceptionally well when its molecules encounter higher velocities and temperatures. Based on the results obtained, the research demonstrates that the presented technique provides both quantitative and qualitative tribological information essential for understanding a system molecular behavior, serving as a guiding framework for researchers in the field.

Key words
Lubricant; tribology; trimethylolpropane; aviation engine; dynamic molecular; materials studio