Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate–Iron Oxide Reaction

Minfray, Clotilde; Mogne, Thierry Le; Martin, Jean Michel; Onodera, Tomohiro; Nara, Sayaka; Takahashi, Shuko; Tsuboi, Hideyuki; Koyama, Michihisa; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Carpio, Carlos A. Del; Miyamoto, Akira

doi:10.1080/10402000802011737

Cited by 49 publications

(45 citation statements)

References 59 publications

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“…The function of many lubricant additives depends on chemical reactions, which are generally not considered in classical MD simulations. Despite this, classical MD simulations have given unique insights into the behaviour of a range of lubricant additives including detergents [207,208], dispersants [209,210], viscosity modifiers [91,92,211], anti-wear additives [212][213][214][215], and corrosion inhibitors [216][217][218]. The most widely studied class of lubricant additives with MD are friction modifiers [219], which are a wellsuited application of confined NEMD simulations.…”

Section: Nemd Simulations Of Lubricant Additivesmentioning

confidence: 99%

“…Examples of this include CarParrinello MD (CP-MD) [287][288][289][290][291] [214,[292][293][294][295], which have given important insights into the reactivity of common friction modifier (molybdenum disulphide, molybdenum dithiocarbamate) and anti-wear (zinc dialkyldithiophosphate) additives. Ab initio NEMD simulations have also been performed on additive systems subjected to confinement and shear.…”

Section: Linking MD To Smaller Scalesmentioning

confidence: 99%

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Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

2018

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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.

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Section: Nemd Simulations Of Lubricant Additivesmentioning

confidence: 99%

Section: Linking MD To Smaller Scalesmentioning

confidence: 99%

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

2018

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“…The exact mechanism of its growth and anti-wear action is however still under debate [10]. According to the hard and soft acids and bases theory (HSAB), hard abrasive iron oxide wear particles react with phosphate glasses to form softer less abrasive iron sulfides [13], thus preventing severe wear.…”

Section: Introductionmentioning

confidence: 99%

“…In the case of steels, it mainly consists of oxygen, phosphate, sulfide, zinc, and iron, with an increase in the concentration of iron closer to the bulk material [1,9]. The top surface may be covered by an iron-free zinc polyphosphate glass, which has a highly amorphous structure, while the bulk is composed of pyro-or orthophosphate glasses [10].…”

Section: Introductionmentioning

confidence: 99%

A Deterministic Stress-Activated Model for Tribo-Film Growth and Wear Simulation

Akchurin

Bosman

2017

Tribol Lett

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A new model was developed for the simulation of growth and wear of tribo-chemical films by combining a boundary element method-based contact model and a stress-activated Arrhenius tribo-film growth equation. Using this methodology, it is possible to predict the evolution and steady-state thickness of the tribo-film (selflimitation) at various operating conditions. The model was validated using two cases for which experimental data were available in the literature. The first case is a single microscopic contact consisting of a DLC-coated AFM tip and an iron-coated substrate. The second case is a macroscale contact between a bearing steel ball and disk. Subsequently, mild wear (wear after running-in) was modeled by assuming diffusion of the substrate atoms into the tribofilm.

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“…Because of the fact that the environmental regulations are becoming more restrictive concerning phosphorous and sulphur containing additives [6], the usage of ZDDP is restricted more and more. This results in the fact that a lot of research is currently done in understanding the mechanism behind the excellent antiwear properties of this additive [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] to eventually produce a more environment-friendly additive with the same excellent wear protection like ZDDP. These studies give a good overview of the film formed by this specific additive package; however, up to now, only little of this information is indeed used to model mild wear present in systems lubricated using a lubricant containing ZDDP.…”

Section: Introductionmentioning

confidence: 99%

Mild Wear Prediction of Boundary-Lubricated Contacts

Bosman

Schipper

2011

Tribol Lett

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In this paper, a wear model is introduced for the mild wear present in boundary-lubricated systems protected by additive-rich lubricants. The model is based on the hypothesis that the mild wear is mainly originating from the removal of the sacrificial layer formed by a chemical reaction between the base material and the additive packages present in the lubricant. By removing a part of this layer, the chemical balance of the system is disturbed and the system will try to restore the balance for which it uses base material. In this study, mechanical properties reported throughout literature are included into the wear model based on observed phenomena for this type of systems. The model is validated by model experiments and the results are in very good agreement, suggesting that the model is able to simulate wear having a predictive nature rather than on empirical-based relationships as Archard's linear wear model. Also a proposal is made to include the transition from mild to severe wear into the model creating a complete wear map.

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Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate–Iron Oxide Reaction

Cited by 49 publications

References 59 publications

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

A Deterministic Stress-Activated Model for Tribo-Film Growth and Wear Simulation

Mild Wear Prediction of Boundary-Lubricated Contacts

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