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- W3125302071 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." @default.
- W3125302071 created "2021-02-01" @default.
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- W3125302071 date "2018-03-30" @default.
- W3125302071 modified "2023-10-04" @default.
- W3125302071 title "<em>Ab Initio</em> Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces" @default.
- W3125302071 doi "https://doi.org/10.20944/preprints201803.0265.v1" @default.
- W3125302071 hasPublicationYear "2018" @default.
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