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

REFERENCES

• Dickert , J. J. and Rowe , C. N. 1967 . Thermal Decomposition of Metal O, O-Dialkyl Phosphorodithioates . J. Org. Chem. , 32 : 647
   Web of Science ®Google Scholar
• Willermet , P. A. , Dailey , D. P. , Carter , R. O. , Schmitz , P. J. and Zhu , W. 1995 . Mechanism of Formation of Antiwear Films from Zinc Dialkyldithiophosphates . Trib. Int. , 28 ( 3 ) : 177 – 187 .
   Web of Science ®Google Scholar
• Eglin , M. , Rossi , A. and Spencer , N. D. 2003 . X-ray Photoelectron Spectroscopy Analysis of Tribostressed Samples in the Presence of ZnDTP: A Combinatorial Approach . Trib. Let. , 15 ( 3 ) : 199 – 209 .
   Web of Science ®Google Scholar
• Martin , J. M. 1999 . Antiwear Mechanisms of Zinc Dithiophosphate: A Chemical Hardness Approach . Trib. Let. , 6 ( 1 ) : 1 – 8 .
   Web of Science ®Google Scholar
• Smith , G. C. and Bell , J. C. 1999 . Multi-technique Surface Analytical Studies of Automotive Anti-Wear Films . App. Surf. Sci. , 144-145 : 222 – 227 .
   Web of Science ®Google Scholar
• Spikes , H. 2004 . The History and Mechanisms of ZDDP . Trib. Let. , 17 ( 3 ) : 469 – 489 .
   Web of Science ®Google Scholar
• Zhang , Z. , Yamaguchi , E. S. , Kasrai , M. and Bancroft , G. M. 2005 . Tribofilms Generated from ZDDP and DDP on Steel Surfaces: Part 1, Growth, Wear and Morphology . Trib. Let. , 19 ( 3 ) : 211 – 220 .
   Web of Science ®Google Scholar
• Martin , J. M. , Mansot , J. L. , Berbezier , I. and Belin , M. 1986 . Microstructural Aspects of Lubricated Mild Wear With Zinc Dialkyldithiophosphate . Wear , 107 ( 4 ) : 355 – 366 .
   Web of Science ®Google Scholar
• Minfray , C. , Martin , J. M. , Esnouf , C. , Le Mogne , T. , Kersting , R. and Hagenhoff , B. 2004 . A Multi-technique Approach of Tribofilm Characterisation . Thin Solid Film , 447-448 : 272 – 277 .
   Web of Science ®Google Scholar
• Rossi , A. , Eglin , M. , Piras , F. M. , Matsumoto , K. and Spencer , N. D. 2004 . Surface Analytical Studies of Surface-Additive Interactions, by Means of In Situ and Combinatorial Approaches . Wear , 256 ( 6 ) : 578 – 584 .
   Web of Science ®Google Scholar
• Martin , J. M. , Grossiord , C. , Le Mogne , T. , Bec , S. and Tonck , A. 2001 . The Two-Layer Structure of Zndtp Tribofilms Part I: AES, XPS and XANES Analyses . Trib. Int. , 34 : 523 – 530 .
   Web of Science ®Google Scholar
• Piras , F. M. , Rossi , A. and Spencer , N. D. 2003 . Combined in situ (ATR FT-IR) and ex situ (XPS) Study of the ZnDTP-Iron Surface Interaction . Trib. Let. , 15 ( 3 ) : 181 – 191 .
   Web of Science ®Google Scholar
• Bell , J. C. , Delargy , K. M. and Seeney , A. M. 1992 . “ The Removal of Substrate Material through Thick Zinc Dithiophosphate Anti-Wear Films ” . In Proc. 18th Leeds/Lyon Symp. Tribology series 21 Wear Particles: From the Cradle to the Grave , 387 – 396 . Lyon, , France : Elsevier .
   Google Scholar
• Yin , Z. , Kasrai , M. , Fuller , M. , Bancroft , G. M. , Fyfe , K. and Tan , K. H. 1997 . Application of Soft X-ray Absorption Spectroscopy in Chemical Characterization of Antiwear Films Generated by ZDDP Part I: The Effects of Physical Parameters . Wear , 202 ( 2 ) : 172 – 191 .
   Web of Science ®Google Scholar
• Belin , M. , Martin , J. M. and Mansot , J. L. 1989 . Role of Iron in the Amorphization Process in Friction-induced Phosphate Glasses . Trib. Trans. , 32 ( 3 ) : 410
   Web of Science ®Google Scholar
• Martin , J. M. , Belin , M. , Le Mogne , T. and Millet , J. M. 1995 . “ Towards the In situ Analysis of Tribological Surfaces ” . 9 – 13 . ECASIA 95 . Montreux, Suisse
   Google Scholar
• Hallouis , M. , Belin , M. and Martin , J. M. 1990 . The Role of Sulphur in ZDDP-induced Reaction Films Formed in Presence of ZDDP: Contribution of Electron Spectroscopic Imaging Technique . Lub. Sci. , 2 ( 4 ) : 337 – 349 .
   Google Scholar
• De Barros , M. I. , Bouchet , J. , Raoult , I. , Le Mogne , T. , Martin , J. M. , Kasrai , M. and Yamada , Y. 2003 . Friction Reduction by Metal Sulfides in Boundary Lubrication Studied by XPS and XANES Analyses . Wear , 254 ( 9 ) : 863 – 870 .
   Web of Science ®Google Scholar
• Jahanmir , S. 1987 . Wear Reduction and Surface Layer Formation by a ZDDP Additive . J. Trib. , 109 : 577 – 584 .
   Web of Science ®Google Scholar
• Georges , J. M. , Martin , J. M. , Mathia , T. , Kapsa , P. , Meille , G. and H. Montes , G. 1979 . Mechanism of Boundary Lubrication with Zinc Dithiophosphate . Wear , 53 : 9 – 34 .
   Web of Science ®Google Scholar
• Heinike , G. 1984 . Tribochemistry , Berlin : Carl Hansen Publishing .
   Google Scholar
• Minfray , C. , Le Mogne , T. , Lubrecht , T. and Martin , J. M. 2006 . Experimental Simulation of Chemical Reactions between ZDDP Tribofilms and Steel Surfaces during Friction Processes . Trib. Let. , 21 ( 1 ) : 65 – 76 .
   Web of Science ®Google Scholar
• Pearson , R. G. 1997 . Chemical Hardness , Weinheim : WILEY-VCH .
   Google Scholar
• Nicholls , M. A. , Bancroft , G. M. , Norton , P. R. , Kasrai , M. , De Stasio , G. , Frazer , H. and Wiese , L. M. 2004 . Chemomechanical Properties of Antiwear Films Using X-ray Absorption Microscopy and Nanoindentation Techniques . Trib. Let. , 17 ( 2 ) : 245 – 259 .
   Web of Science ®Google Scholar
• Bec , S. , Tonck , A. , Georges , J. M. , Coy , R. C. , Bell , J. C. and Roper , G. W. 1999 . Relationship between Mechanical Properties and Structures of Zinc Dithiophosphate Anti-Wear Films . Royal Soc. London , 455 : 4181 – 4203 .
   Google Scholar
• Mosey , N. J. , Müser , M. H. and Woo , T. K. 2005 . Molecular Mechanisms for the Functionality of Lubricant Additives . Science , 307 ( 5715 ) : 1612 – 1615 .
   PubMed Web of Science ®Google Scholar
• Le Mogne , T. , Martin , J. M. and Grossiord , C. 1999 . Imaging the Chemistry of Transfer Films in the AES/XPS analytical UHV Tribotester . in Proc. 25th Leeds-Lyon Symposium on Tribology Lubrication at the Frontier: The Role of the Interface and Surface Layers in the Thin Film and Boundary Regime , 36 : 413 – 421 .
   Google Scholar
• Porankiewicz , B. and Chamot , E. 2005 . Tribochemical Reactions of Steel in Cutting Edge Material during Secondary Wood Products Cutting . Trib. Let. , 19 ( 2 ) : 73 – 82 .
   Web of Science ®Google Scholar
• Koskilinna , J. O. , Linnolahti , M. and Pakkanen , T. A. 2005 . Tribochemical Reactions between Methylated Diamond (111) Surfaces: A Theoretical Study . Trib. Let. , 20 ( 2 ) : 157 – 161 .
   Web of Science ®Google Scholar
• Ivashchenko , V. I. , Turchi , P. E. A. , Gonis , A. , Shevchenko , V. I. and Ivashchenko , L. A. 2005 . Tribology of Amorphous, Nanocrystalline, and Crystalline Slabs of Si, C, and Sic . Phy. Rev. B , 72 Art. No. 115202
   Web of Science ®Google Scholar
• Jeng , Y. R. , Tsai , P. C. and Fang , T. H. 2005 . Molecular Dynamics Studies of Atomic-scale Tribological Characteristics for Different Sliding Systems . Trib. Let. , 18 ( 3 ) : 315 – 330 .
   Web of Science ®Google Scholar
• Gao , G. T. , Mikulski , P. T. and Harrison , J. A. 2002 . Molecular-Scale Tribology of Amorphous Carbon Coatings: Effects of Film Thickness, Adhesion, and Long-rand Interactions . J. Amer. Chem. Soc. , 124 : 7202 – 7209 .
   PubMed Web of Science ®Google Scholar
• Gao , G. T. , Mikulski , P. T. , Chateauneuf , G. M. and Harrison , J. A. 2003 . The Effects of Film Structure and Surface Hydrogen on the Properties of Amorphous Carbon Films . J. Phys. Chem. B. , 107 : 11082 – 11090 .
   Web of Science ®Google Scholar
• Zhou , Y. H. , Jiang , S. Y. , Cagin , T. , Yamaguchi , E. S. , Frazier , R. , Ho , A. , Tang , Y. C. and Goddard , W. A. 2000 . Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors . J. Phys. Chem. A. , 104 ( 110 ) : 2508 – 2524 .
   Google Scholar
• Jiang , S. Y. , Frazier , R. , Yamaguchi , E. S. , Blanco , M. , Dasgupta , S. , Zhou , Y. H. , Cagin , T. , Tang , Y. C. and Goddard , W. A. 1997 . The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide . J. Phys. Chem. B. , 101 ( 39 ) : 7702 – 7709 .
   Web of Science ®Google Scholar
• Kamei , D. , Zhou , H. , Suzuki , K. , Konno , K. , Takami , S. , Kubo , M. and Miyamoto , A. 2003 . Computational Chemistry Study on the Dynamics of Lubricant Molecules under Shear Conditions . Trib. Int. , 36 ( 4-6 ) : 297 – 303 .
   Web of Science ®Google Scholar
• Konno , K. , Kamei , D. , Yokosuka , T. , Takami , S. , Kubo , M. and Miyamoto , A. 2003 . The Development of Computational Chemistry Approach to Predict the Viscosity of Lubricants . Trib. Inter. , 36 ( 4-6 ) : 455 – 458 .
   Web of Science ®Google Scholar
• Mart , U. , Jung , C. , Koyama , M. , Kubo , M. and Miyamoto , A. 2005 . Computational Chemistry Study of Solid and Aqueous Solution Interface . App. Surf. Sc. , 244 ( 1-4 ) : 640 – 643 .
   Web of Science ®Google Scholar
• Endou , A. , Terasaki , K. , Yajima , K. , Yoshizawa , K. , Ohashi , N. , Takami , S. , Kubo , M. , Miyamoto and A. Broclawik , E. 2000 . Potential Energy Surface and Dynamics of Pd/MgO (001) System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations . Jap. J. App. Phys. , 39 : 4255 – 4260 .
   Web of Science ®Google Scholar
• Onozu , T. , Miura , R. , Takami , S. , Kubo , M. , Miyamoto , A. , Iyechika , Y. and Maeda , T. 2000 . Investigation of Thermal Annealing Process of GaN Layer on Sapphire by Molecular Dynamics . Jap. J. App. Phys. , 39 : 4400 – 4403 .
   Web of Science ®Google Scholar
• Onozu , T. , Gunji , I. , Miura , R. , Ammal , S. S. C. , Kubo , M. , Terasaki , K. , Miyamoto , A. , Iyechika , Y. and Maeda , T. 1999 . Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Dynamics . Jap. J. App. Phys. , 38 : 2544 – 2548 .
   Web of Science ®Google Scholar
• Verlet , L. 1967 . Computer Experiments on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules . Phys. Rev. , 159 : 98 – 103 .
   Web of Science ®Google Scholar
• Boiko , G. G. , reev , N. S. and Parkachev , A. V. 1998 . Structure of Pyrophosphate 2ZnO Center Dot P2O5-2Na(2)O Center Dot P2O5 Glasses According to Molecular Dynamics Simulation . Journal of Non-Crystalline Solids , 238 : 175 – 185 .
   Web of Science ®Google Scholar
• Sourial , E. , Peres , T. , Capobianco , J. A. , Speghini , A. and Bettinelli , M. 1999 . A Structural Investigation of Mg(PO3)2, Zn(PO3)2 and Pb(PO3)2 Glasses Using Molecular Dynamics Simulation . Physical Chemistry Chemical Physics , 1 : 2013 – 2018 .
   Web of Science ®Google Scholar
• Tischendorf , B. C. , Alam , T. M. , Cygan , R. T. and Otaigbe , J. U. 2003 . The Structure and Properties of Binary Zinc Phosphate Glasses Studied by Molecular Dynamics Simulations . Journal of Non-Crystalline Solids , 316 : 261 – 272 .
   Web of Science ®Google Scholar
• Ito , O. , Mukaide , M. and Yoshizawa , M. 1995 . Molecular Dynamics Analysis of Impurity Ions Behavior in Beta-Al2O3 . Solid State Ionics , 80 : 181 – 187 .
   Web of Science ®Google Scholar
• Kubo , M. , Oumi , Y. , Miura , R. , Stirling , A. and Miyamoto , A. 1998 . Layer-by-Layer Heteroepitaxial Growth Process of a BaO Layer on SrTiO3 (001) as Investigated by Molecular Dynamics . Journal of Chemical Physics , 109 : 9148 – 9154 .
   Google Scholar
• Gedeon , O. and Liška , M. 2001 . Molecular Dynamics Modeling of Potassium Transport in a Potassium–Silicate Glass Irradiated by Fast Electrons . Journal of Non-Crystalline Solids , 286 : 181 – 186 .
   Web of Science ®Google Scholar
• Rossano , S. , Farges , F. , Ramos , A. , Delaye , J.-M. and Brown , G. E. Jr. 2002 . Bond Valence in Silicate Glasses . Journal of Non-Crystalline Solids , 304 : 167 – 173 .
   Web of Science ®Google Scholar
• Arima , T. , Yamasaki , S. , Yamahira , K. , Idemitsu , K. , Inagaki , Y. and Degueldre , C. 2006 . Evaluation of Thermal Conductivity of Zirconia-Based Inert Matrix Fuel by Molecular Dynamics Simulation . Journal of Nuclear Materials , 352 : 309 – 317 .
   Web of Science ®Google Scholar
• Ewald , P. P. 1921 . Die Berechnumg Optischer und Elektrostatischer Gitterpotentiale . Annalen der Physik , 64 : 253 – 287 .
   Web of Science ®Google Scholar
• Heyes , D. M. , Barber , M. and Clarke , J. H. R. 1977 . Molecular Dynamics Computer Simulation of Surface Properties of Crystalline Potassium Chloride . Journal of the Chemical Society, Faraday Transitions 2: Molecular and Chemical Physics , 73 : 1485 – 1496 .
   Google Scholar
• Dauber-Osguthorpe , P. , Roberts , V. A. , Osguthorpe , D. J. , Wolff , J. , Genest , M. and Hagler , A. T. 1998 . Structure and Energetics of Ligand Binding to Proteins: E. coli. Dihydrofolate Reductase-Trimethoprim, A Drug-Receptor System . Proteins: Structure, Function, and Genetics , 4 : 31 – 47 .
   Google Scholar
• Dodziuk , H. and Dolgonos , G. 2002 . Molecular Modeling Study of Hydrogen Storage in Carbon Nanotubes . Chem. Phys. Let. , 356 : 79 – 83 .
   Web of Science ®Google Scholar
• Szyja , B. and Szczygiet , J. 2004 . Energetically Preferred Locations of Hydrocarbons in the Structure of a Pt-Sn/-gamma-Al2O3 Catalyst: Docking Method . J. of Mol. Cat. A - Chem. , 219 : 343 – 350 .
   Google Scholar
• Kong , D. S. , Yuan , S. L. , Sun , Y. X. and Yu , Z. Y. 2004 . Self-Assembled Monolayer of O-aminothiophenol on Fe(110) Surface: A Combined Study by Electrochemistry, In Situ STM, and Molecular Simulations . Surface Science , 573 : 272 – 283 .
   Web of Science ®Google Scholar
• Chaffee , A. L. 2005 . Molecular Modeling of HMS Hybrid Materials for CO2 Adsorption . Fuel Processing Technology , 86 : 1473 – 1486 .
   Web of Science ®Google Scholar
• Cao , G. , Chen , X. and Kysar , J. W. 2006 . Thermal Vibration and Apparent Thermal Contraction of Single-Walled Carbon Nanotubes . Journal of the Mechanics and Physics of Solids , 54 : 1206 – 1236 .
   Web of Science ®Google Scholar
• Samsonov , G. V. 1973 . The Oxide Handbook , IFI/Plenum .
   Google Scholar
• Martin , J. M. , Le Mogne , T. , Grossiord , C. and Palermo , T. 1997 . Adsorption and Friction in the UHV Tribometer . Trib. Let. , 3 ( 1 ) : 87 – 94 .
   Web of Science ®Google Scholar
• Khare , R. , Pablo , J. and Yethiraj , A. 1997 . Molecular Simulation and Continuum Mechanics Study of Simple Fluids in Non-Isothermal Planar Couette Flows . Journal of Chemical Physics , 107 : 2589 – 2596 .
   Web of Science ®Google Scholar
• Fujita , H. and Spikes , H. 2004 . The Formation of Zinc Dithiophosphate Antiwear Films . Proceedings of the Institution of Mechanical Engineers Part J—Journal of Engineering Tribology , 218 ( J14 ) : 265 – 277 .
   Google Scholar
• Brow , R. K. , Arens , C. M. , Yu , X. and Day , E. 1993 . An XPS Study of Iron Phosphate Glasses . Physics and Chemistry of Glasses , 35 ( 3 ) : 132 – 136 .
   Google Scholar