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Mechanochemistry of phosphate esters confined between sliding iron surfaces

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Title: Mechanochemistry of phosphate esters confined between sliding iron surfaces
Authors: Ayestaran Latorre, C
Moore, J
Remias, J
Spikes, H
Dini, D
Ewen, J
Item Type: Journal Article
Abstract: The molecular structure of lubricant additives controls not only their adsorption and dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at the macroscale. Here, we show using nonequilibrium molecular dynamics simulations with a reactive force field that tri(s-butyl)phosphate dissociates much faster than tri(n-butyl)phosphate when heated and compressed between sliding iron surfaces. For both molecules, dissociative chemisorption proceeds through cleavage of carbon−oxygen bonds. The dissociation rate increases exponentially with temperature and stress. When the rate−temperature−stress data are fitted with the Bell model, both molecules have similar activation energies and activation volumes and the higher reactivity of tri(s-butyl)phosphate is due to a larger pre-exponential factor. These observations are consistent with experiments using the antiwear additive zinc dialkyldithiophosphate. This study represents a crucial step towards the virtual screening of lubricant additives with different substituents to optimise tribological performance.
Issue Date: 16-Dec-2021
Date of Acceptance: 26-Nov-2021
URI: http://hdl.handle.net/10044/1/92997
DOI: 10.1038/s42004-021-00615-x
ISSN: 2399-3669
Publisher: Nature Research
Start Page: 1
End Page: 11
Journal / Book Title: Communications Chemistry
Volume: 4
Issue: 178
Copyright Statement: © The Author(s) 2021. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as 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. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Sponsor/Funder: Royal Academy Of Engineering
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: RF\201920\19\269
Publication Status: Published
Online Publication Date: 2021-12-16
Appears in Collections:Mechanical Engineering
Faculty of Natural Sciences
Faculty of Engineering

This item is licensed under a Creative Commons License Creative Commons