Abstract
Molecular modeling calculations for the design and improvement of next-generation additives for motor oils have reached a level that can support and improve experimental results. The regulation of insoluble sludge nanoparticle aggregations within oil and on engine pistons is a critical performance metric for lubricant oil additives. There is a general agreement regarding the mechanism of deposit formation which is attributed to the self-aggregation of nano-sized carbon rich insoluble structures. Dispersants are a primary category of additives employed to inhibit aggregation in lubricant formulations. Along with the base oil, they are crucial in dispersing and stabilizing insoluble particles to manage the formation of deposits. In this study, multiscale modeling methods were used to elucidate molecular mechanism of deposit control via polyisobutylene-bis-succinimide (PIBSI) dispersants by using density functional theory (DFT), molecular dynamics (MD) simulations of cells constructed by statistical sampling of molecular configurations, and coarse-grained (CG) simulations. The aim of this study was to understand the role of different groups such as succinimide, amine center, and two polyisobutylene (PIB) tails in PIBSI dispersants. It was demonstrated that the mechanism of deposit control by the polymer-based PIBSI dispersant can be elucidated through the interactions among various constituents, including hydrogen bonding and hydrophilic-hydrophobic interactions. We showed that sludge type nanoparticle aggregation is mitigated by intercalation of polar amine central groups of dispersant between the nanoparticles followed by the extension of two hydrophobic PIB chains into the oil phase that decreases coalesce further by forming a hydrophobic repulsive layer.