Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

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 e...

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Bibliographic Details
Published in:Friction 2018-12, Vol.6 (4), p.349-386
Main Authors: Ewen, J. P., Heyes, D. M., Dini, D.
Format: Article
Language:English
Subjects:
Additives
boundary lubrication
confined fluids
Corrosion and Coatings
Coupling (molecular)
elastohydrodynamic lubrication
Engineering
Fluid dynamics
Lubricants
Lubricants & lubrication
Mechanical Engineering
Molecular dynamics
Nanotechnology
nonequilibrium systems
Physical Chemistry
Review Article
Simulation
Surfaces and Interfaces
Thin Films
Tribology
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Summary: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.
ISSN:2223-7690
2223-7704
DOI:10.1007/s40544-018-0207-9