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Lubricants 2018, 6(2), 31; https://doi.org/10.3390/lubricants6020031

Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces

1
Total Marketing and Services, Chemin du Canal BP 22, 69360 Solaize, France
2
Department of Physics, Informatics and Mathematics, University of Modena and Reggio Emilia, Via Campi 213/a, 41124 Modena, Italy
3
CNR Institute od Nanoscience, Via Campi 213/a, 41124 Modena, Italy
*
Author to whom correspondence should be addressed.
Received: 22 March 2018 / Revised: 30 March 2018 / Accepted: 4 April 2018 / Published: 5 April 2018
(This article belongs to the Special Issue Selected Papers in the Sixth World Tribology Congress (WTC 2017))
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Abstract

We performed, for the first time to our knowledge, fully ab initio molecular dynamics simulations of additive tribochemistry in boundary lubrication conditions. We consider an organophosphourus additive that has been experimentally shown to reduce friction in steel-on-steel sliding contacts thanks to the tribologically-induced formation of an iron phosphide tribofilm. The simulations allow us to observe in real time the molecular dissociation at the sliding iron interface under pressure and to understand the mechanism of iron phosphide formation. We discuss the role played by the mechanical stress by comparing the activation times for molecular dissociation observed in the tribological simulations at different applied loads with that expected on the basis of the dissociation barrier. View Full-Text
Keywords: lubricant additives; boundary lubrication; ab initio molecular dynamics; tribochemistry; organophosphorus additives lubricant additives; boundary lubrication; ab initio molecular dynamics; tribochemistry; organophosphorus additives
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Loehlé, S.; Righi, M.C. Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces. Lubricants 2018, 6, 31.

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