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A Molecular Dynamics Study of the Transition from Ultra-Thin Film Lubrication Toward Local Film Breakdown

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Abstract

The transition from ultra-thin lubrication to dry friction under high pressure and shear is studied using molecular dynamics: the quantity of lubricant in the confined film is progressively reduced toward solid-body contact. A quantized layer structure is observed for n-alkanes confined between smooth, wettable walls, featuring an alternation of well-layered, low friction configurations, and disordered ones, characterized by high friction, and heat generation. The molecular structure influences the ordering of the fluid and the resulting shear stress. In fact, Lennard-Jones fluids are characterized by low friction due to the absence of interlayer bridges, opposed to the always entangled states and high shear stresses for branched molecules. Surface geometry and wettability also affect the behavior of the confined lubricant. The presence of nanometer-scale roughness frustrates the ordering of the fluid molecules, leading to high friction states. Furthermore, local film breakdown can be observed when the asperities come into contact, with strong wall–wall interactions causing the maximum in shear stress. Finally, friction is limited to a small, constant value by the presence of smooth, non-wettable surfaces in the system due to the occurrence of wall slip.

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Abbreviations

a, b, c :

Lattice constants in the x-, y- and z- directions

λ, A :

Amplitude and wavelength of the nanometer-scale roughness

c θ , θ :

Spring stiffness and equilibrium angle of the angle bending potential

h :

Surface separation

k b, l 0 :

Half spring stiffness and equilibrium length of the bond stretching potential

k φ , n, d :

Dihedral force constant, multiplicity and phase shift of the CHARMM torsion potential

L x , L y :

System dimensions in length and width

m :

Molecular mass

n C :

Number of CH x groups per surface unit

\( n_{{{\text{CH}}_{x} ,{\text{mol}}}} \) :

Number of CH x groups per alkane molecule

n mol :

Number of fluid molecules in the system

P :

External pressure

P adh :

Normal pressure due to adhesion

r :

Interatomic distance

S :

Area of the contact patch

T f :

Fluid temperature

T w :

Wall temperature

u 1, u 2 :

Velocities of the upper and lower walls

V b, V θ , V φ :

Potentials for the bonded interactions: covalent bond stretching, angle bending, and torsion

V LJ :

Lennard-Jones potential for the non-bonded interactions

ɛ, σ :

Energy and characteristic distance for the Lennard-Jones potential

ρ :

Lubricant density

τ zx :

Shear stress measured at the walls

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Acknowledgments

The authors would to thank Mr. Alexander de Vries, Director SKF Group Product Development, for his kind permission to publish this article. This work was supported by SKF ERC, the Netherlands, and SKF Aeroengine France.

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Authors and Affiliations

  1. Université de Lyon, CNRS, UMR5259, INSA-Lyon, LaMCoS, 69621, Villeurbanne, France

    D. Savio, N. Fillot & P. Vergne

  2. SKF Aeroengine France, Z. I. no. 2, Rouvignies, 59309, Valenciennes, France

    D. Savio

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Correspondence to D. Savio.

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Savio, D., Fillot, N. & Vergne, P. A Molecular Dynamics Study of the Transition from Ultra-Thin Film Lubrication Toward Local Film Breakdown. Tribol Lett 50, 207–220 (2013). https://doi.org/10.1007/s11249-013-0113-2

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