Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

By J. Ewen, D. Heyes, Daniele Dini. 2018

152 citations recorded by the source corpus.

Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into the nanoscale behaviour of lubricants under shear. This review discusses the early history of NEMD and its progression from a tool to corroborate theories of the liquid state, to an instrument that can directly evaluate important fluid properties, towards a potential design tool in tribology. The key methodological advances which have allowed this evolution are also highlighted. This is followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. The future outlook of NEMD in tribology, including the inclusion of chemical reactivity for additives, and coupling to continuum methods for large systems, is also briefly discussed.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/83bd02e61ee60f25426d7bae460ba86dbc6513c8

Citations in the corpus

• Modeling and simulation in tribology across scales: An overview (2018, unknown): “A detailed overview of modelling methods used in this area is provided in [596].”