Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 30 March 2018 / Approved: 30 March 2018 / Online: 30 March 2018 (09:57:07 CEST)

A peer-reviewed article of this Preprint also exists.

Loehlé, S.; Righi, M.C. Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces. Lubricants 2018, 6, 31. Loehlé, S.; Righi, M.C. Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces. Lubricants 2018, 6, 31.

Journal reference: Lubricants 2018, 6, 31
DOI: 10.3390/lubricants6020031

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.

Subject Areas

lubricant additives; boundary lubrication; ab initio molecular dynamics; tribochemistry; organophosphorus additives

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