Tribological phenomena are governed by events and mechanisms which find their roots at the smallest scales, especially in environments where mechanical and chemical effects are intimately coupled. For example, nano-scale events control the formation of antiwear additive films, neutralisation of acids and combustion products in engines, and crack initiation and wear, which result from the accumulation of strain at dislocations level.
Recent advances made in the area of molecular modelling, from quantum mechanics to classical molecular dynamics and coarse-graining methods, and techniques recently developed by our modelling team and collaborators to capture physical, chemical and mechanical processes and interactions at the smallest scales will be reviewed in this poster.
Modelling methodologies developed and employed to solve problems at specific length- and time-scales will be presented concentrating on links across the scales via multi-physics modelling coupling strategies to be adopted to shed light on macro-scale tribological events while zooming-in to understand their governing mechanisms.