LAUSR

Abstract Alternatives multifunctional lubricant additives have been proposed by many researchers to replace long-time use of multifunctional lubricant additive, Zinc-dialkyl-dithiophosphate (ZDDP). Quantitative Structure Properties Relationships (QSPR) and dynamics molecular simulations are in-silico methods used for preserving resources and accelerate the process of designing better molecules that can halt the wearing and friction of sliding interfaces by serving as wear and friction-resistant. Six novel anti-wear and anti-friction (multifunctional) lubricant additives with improved properties were successfully designed. The dynamic binding energies and dynamic binding temperatures calculated from the dynamics molecular simulations investigation uncovered that all the designed compounds can bind dynamically to the surface of the steel and DLC during the lubrication process thereby protecting the steel or DLC surfaces against wearing under high temperatures. Therefore, QSPR and dynamic simulation studies could give directions toward designing better anti-wear and anti-friction lubricant additives with improved properties and minimal side effects during the wearing and friction process in the chemical lubrication laboratory.