A computer-aided technique for the molecular design of machine friendly and environmentally friendly oil additives　

A study conducted by Patrick A. Bonnaud et al. was published in Tribology International.

Reducing the wear of metal parts constituting gears and rolling bearings is an important issue for extending the life of machines and contributing to the achievement of a more sustainable society. It necessitates the design and the optimization of new environmentally friendly organic additives for lubricating oils. Until very recently, engineering new additives required tremendous amounts of experiments with a lot of trials and errors. In this article, we employed molecular simulations for speeding up the process since it allowed us to quickly predict the energy of adsorption of organic additives on steel surfaces and, ultimately, find a suitable molecular design for reducing wear. We clarified how surface-active end groups of additives influence the strength of adsorption. From predictions with molecular simulations, we found a promising candidate that was synthesized and evaluated with wear-test experiments. The additive enabled the quick formation of adsorbed films on steel surfaces and, therefore, prevented wear. Our simulation approach and findings are expected to be useful for the design of new, efficient oil additives used in, for example, drivetrain units of electric vehicles.

Title: Improving the Adsorption Strength of Amine-based Organic Additives for Reducing Wear
Authors: Bonnaud, P. A., Moritani, H., Kinjo, T., Sato, N., Tohyama, M.
Journal Name: Tribology International
Published: June 8, 2023
https://doi.org/10.1016/j.triboint.2023.108675