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Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

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Title: Advances in nonequilibrium molecular dynamics simulations of lubricants and additives
Authors: Ewen, J
Heyes, D
Dini, D
Item Type: Journal Article
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.
Issue Date: 1-Dec-2018
Date of Acceptance: 26-Dec-2017
URI: http://hdl.handle.net/10044/1/56095
DOI: https://dx.doi.org/10.1007/s40544-018-0207-9
ISSN: 2223-7704
Publisher: SpringerOpen
Start Page: 349
End Page: 386
Journal / Book Title: Friction
Volume: 6
Issue: 4
Copyright Statement: © The author(s) 2018. The articles published in this journal are distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Sponsor/Funder: Engineering & Physical Science Research Council (E
Lubricants UK Ltd
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Engineering and Physical Sciences Research Council
Funder's Grant Number: EPSRC Fellowship Smith
See further info
EP/N025954/1
CASE Studentship
Publication Status: Published
Open Access location: https://link.springer.com/article/10.1007/s40544-018-0207-9
Online Publication Date: 2018-02-12
Appears in Collections:Mechanical Engineering
Faculty of Natural Sciences
Faculty of Engineering