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Published:
12 February 2018
Advances in nonequilibrium molecular dynamics simulations of lubricants and additives
D. DINI(
)
)
Keywords:
boundary lubrication, tribology, elastohydrodynamic lubrication, molecular dynamics, nonequilibrium systems, confined fluids
Cite this article:
EWEN JP, HEYES DM, DINI D.
Advances in nonequilibrium molecular dynamics simulations of lubricants and additives.
Friction,
2018, 6(4): 349-386.
https://doi.org/10.1007/s40544-018-0207-9
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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.
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Advances in nonequilibrium molecular dynamics simulations of lubricants and additives
D. DINI(
)
)
Abstract
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.
Keywords:
boundary lubrication, tribology, elastohydrodynamic lubrication, molecular dynamics, nonequilibrium systems, confined fluids
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Publication history
Received: 12 September 2017
Revised: 13 December 2017
Accepted: 26 December 2017
Published:
12 February 2018
Issue date: December 2018
Copyright
© The author(s) 2018
Acknowledgements
J. P. E thanks the Engineering and Physical Sciences Research Council (EPSRC) for financial support through a Doctoral Prize Fellowship. D. D. acknowledges the EPSRC for an Established Career Fellowship EP/ N025954/1. The authors also thank Hugh A. Spikes and B. D. Todd for helpful discussions.
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