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Tribology Letters
Published in: Tribology Letters 1/2021

01-03-2021 | Original Paper

Interaction Models and Molecular Simulation Systems of Steel–Organic Friction Modifier Interfaces

Authors: Arkadii Pominov, Johannes Müller-Hillebrand, Johannes Träg, Dirk Zahn

Published in: Tribology Letters | Issue 1/2021

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Abstract

Ab-initio based benchmarking and improvements of molecular mechanics models for organic friction modifier (OFM) additives used in lubricants are presented. We found the generalized amber force field (GAFF2) appears well suited to model oil-steel interfaces moderated by fatty acids. However, explicit refinements are needed for describing the interactions of fatty acid glycerol esters with steel surfaces and were thus implemented into our OilF force field suite. Apart from analyzing single OFM molecule association to steel, we present a systematic scheme for elucidating the association of additive films to oil-hematite interfaces from molecular dynamics simulations. On this basis, ‘saturated’ interface models of densely packed OFMs are suggested.

Graphic Abstract

previous article Modeling of Formation and Removal of ZDDP Tribofilm on Rough Surfaces
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Appendix
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Literature
1.
2.
3.
Wells, H., Southcombe, J.: The theory and practice of lubrication: the ”Germ” process. J. Soc. Chem. Ind. 39, 51T-60T (1920)CrossRef
4.
Langmuir, I.: The mechanism of the surface phenomena of flotation. J. Chem. Soc. Faraday Trans. 15, 62 (1920)CrossRef
5.
Ovcharenko, R., Voloshina, E., Sauer, J.: Water adsorption and O-defect formation on Fe2O3(0001) surfaces. Phys. Chem. Chem. Phys. 18, 25560–25568 (2016)CrossRef
6.
Wang, R.B., Hellman, A.: Surface terminations of hematite (α-Fe2O3) exposed to oxygen, hydrogen, or water dependence on the density functional theory methodology. J. Phys. Condens. Matter 30, 275002 (2018)CrossRef
7.
Gattinoni, C., Ewen, J.P., Dini, D.: Adsorption of Surfactants on α-Fe2O3(0001): A Density Functional Theory Study. J. Phys. Chem. C 122, 20817–20826 (2018)CrossRef
8.
Ewen, J.P., Gattinoni, C., Morgan, N., Spikes, H.A., Dini, D.: Nonequilibrium Molecular Dynamics Simulations of Organic Friction Modifiers Adsorbed on Iron Oxide Surfaces. Langmuir 32, 4450–4463 (2016)CrossRef
9.
Schöttner, L., Ovcharenko, R., Nefedov, A., Voloshina, E., Wang, Y., Sauer, J., Wöll, C.: Interaction of water molecules with the α-fe2o3 0001 surface a combined experimental and computational study. J. Phys. Chem. C 123, 8324–8335 (2019)CrossRef
10.
Ewen, J.P., Gattinoni, G., Thakkar, F., Morgan, N.: A comparison of classical force-fields for molecular dynamics simulations of lubricants. Materials 9, 651 (2016)CrossRef
11.
Ectors, P., Zahn, D.: Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives. J. Mol. Model 25, 100 (2019)CrossRef
12.
Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., Case, D.A.: Development and testing of a general amber force field. J. Comput. Chem. 25, 1157 (2004)CrossRef
13.
14.
Gwoździk, M.: Characteristic of Crystallite Sizes and Lattice Deformations Changes in the Oxide Layer Formed on Steel Operated for a Long Time at an Elevated Temperature. Solid State Phenom. 203–204, 204–207 (2013)CrossRef
15.
Bertrand, N., Desgranges, C., Poquillon, D.M., Lafont, C., Monceau, D.: Iron Oxidation at Low Temperature (260–500 °C) in Air and the Effect of Water Vapor. Oxid Met 73, 139–162 (2010)CrossRef
16.
Hartman, P.: The effect of surface relaxation on crystal habit: Cases of corundum (α-Al 2 O 3) and Hematite (α-Fe 2 O 3). J. Cryst. Growth 96, 667–672 (1989)CrossRef
17.
Plimpton, S.: Fast parallel algorithms for short-range molecular-dynamics. J. Comput. Phys. 117, 1–19 (1995)CrossRef
18.
Nosé, S.: A Molecular-Dynamics Method for Simulations in the Canonical Ensemble. Mol. Phys. 52, 255–268 (1984)CrossRef
19.
Hoover, W.G.: Canonical Dynamics: Equilibrium Phase-Space Distributions. Phys. Rev. A. 31, 1695–1697 (1985)CrossRef
20.
Harvey, S.C., Tan, R.K.-Z., Cheatham, T.E.: The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition. J. Comput. Chem. 19, 726–740 (1998)CrossRef
21.
Catlow, C.R.A.: Point defect and electronic properties of uranium dioxide Proc. R. Soc. Lond. A353533–561 (1977).
22.
Lewis, G.V., Catlow, C.R.A.: Potential models for ionic oxides. J. Phys. C Solid State Phys. 18, 1149–1161 (1985)CrossRef
23.
Debus, C., Wu, B., Kollmann, T., Duchstein, P., Siglreitmeier, M., Herrera, S., Benke, D., Kisailus, D., Schwahn, D., Pipich, V., Faivre, D., Zahn, D., Cölfen, H.: Bio-inspired Multifunctional Layered Magnetic Hybrid Materials. Bioinspir. Biomim. Nan. 8, 1–66 (2019)
24.
Li, P., Song, L., Merz, F.: Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water. J. Phys. Chem. B 119, 883–895 (2015)CrossRef
25.
Frisch, M.J. et al.: Gaussian 09 Revision C.01, Gaussian Inc., Wallingford CT (2010)
26.
Doig, M., Warrens, C.P., Camp, P.J.: Structure and Friction of Stearic Acid and Oleic Acid Films Adsorbed on Iron Oxide Surfaces in Squalane. Langmuir 30, 186–195 (2014)CrossRef
27.
Wood, M.H., Casford, M.T., Steitz, R., Zarbakhsh, A., Welbourn, R.J.L., Clarke, S.M.: Comparative Adsorption of Saturated and Unsaturated Fatty Acids at the Iron Oxide/Oil Interface. Langmuir 32, 534–540 (2016)CrossRef
28.
Stukowski, A.: Visualization and analysis of atomistic simulation data with OVITO - the Open Visualization Tool. Modelling Simul. Mater. Sci. Eng. 18, 015012 (2010)CrossRef
Metadata
Title
Interaction Models and Molecular Simulation Systems of Steel–Organic Friction Modifier Interfaces
Authors
Arkadii Pominov
Johannes Müller-Hillebrand
Johannes Träg
Dirk Zahn
Publication date
01-03-2021
Publisher
Springer US
Published in
Tribology Letters / Issue 1/2021
Print ISSN: 1023-8883
Electronic ISSN: 1573-2711
DOI
https://doi.org/10.1007/s11249-020-01384-9

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