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Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

  • Review Article
  • Open access
  • Published: 12 February 2018
  • Volume 6, pages 349–386, (2018)
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Friction Aims and scope
Advances in nonequilibrium molecular dynamics simulations of lubricants and additives
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  • J. P. Ewen1,
  • D. M. Heyes1 &
  • D. Dini1 

  • 4746 Accesses

  • 2 Altmetric

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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.

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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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  1. Department of Mechanical Engineering, Imperial College London, Exhibition Road, South Kensington, London, SW7 2AZ, UK

    J. P. Ewen, D. M. Heyes & D. Dini

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James P. EWEN. He is an EPSRC Doctoral Prize Fellow in the Tribology Group at Imperial College London. He gained his master degree in chemistry from the University of Bath in 2014 and his PhD degree from Imperial College in 2017 with a Thesis entitled “Molecular dynamics simulations of lubricants and additives”. His research involves utilising molecular simulations to investigate the structure, flow, and friction behaviour of a range of tribological systems.

David. M HEYES. He is a Principal Research Fellow in the Tribology Group at Imperial College London. He received his PhD degree from the University of Manchester in 1977. He has held postdoctoral research positions in the Vitreous State Laboratory, Department of Physics, Catholic University of America, Washington DC, USA, Department of Physical Chemistry at the University of Amsterdam, and at the Department of Chemistry, Royal Holloway, University of London. He was a Royal Society (London) University Research Fellow between 1983 and 1992, first at Royal Holloway. His research interests are in the development of computer-based theoretical and modelling techniques applied to condensed matter liquid systems, principally in the areas of phase equilibria, and structural and transport properties of bulk and confined systems.

Daniele DINI. He is Head of the Tribology Group at Imperial College London. Prior to joining Imperial College in 2006, Professor Dini received the DPhil degree from the Department of Engineering Science at the University of Oxford in 2004. He now leads the advanced modelling research within the Tribology Group and collaborates closely with its experimentalists. His current individual research portfolio supports a large team of researchers focused on studies related to the modelling of tribological systems and materials. Most of these projects are multidisciplinary and range from atomic and molecular simulation of lubricant, additives and surfaces to the modelling of machine or biomechanical components. His group performs fundamental research, while successfully supporting the application of tribology in industry; the strong links with industrial partners have been recently recognised by the Imperial College President’s Award and Medal for Excellence in External Collaboration and Partnerships (2017). Professor Dini has also been the recipient of a number of other individual awards, he has also been elected a Fellow of the IMechE in 2014, and is the recipient of the prestigious EPSRC Established Career Fellowship, awarded in 2016.

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Ewen, J.P., Heyes, D.M. & Dini, D. Advances in nonequilibrium molecular dynamics simulations of lubricants and additives. Friction 6, 349–386 (2018). https://doi.org/10.1007/s40544-018-0207-9

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  • Received: 12 September 2017

  • Revised: 13 December 2017

  • Accepted: 26 December 2017

  • Published: 12 February 2018

  • Issue Date: December 2018

  • DOI: https://doi.org/10.1007/s40544-018-0207-9

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Keywords

  • molecular dynamics
  • nonequilibrium systems
  • confined fluids
  • boundary lubrication
  • elastohydrodynamic lubrication
  • tribology
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