Cylinder-flat-surface contact mechanics during sliding.

Using molecular dynamics we study the dependency of the contact mechanics on the sliding speed when an elastic block (cylinder) with a cos(q_{0}x) surface height profile is sliding in adhesive contact on a rigid flat substrate. The atoms on the block interact with the substrate atoms by Lennard-Jones potentials, and we consider both commensurate and (nearly) incommensurate contacts. For the incommensurate system the friction force fluctuates between positive and negative values, with an amplitude proportional to the sliding speed, but with the average close to zero. For the commensurate system the (time-averaged) friction force is much larger and nearly velocity independent. For both types of systems the width of the contact region is velocity independent even when, for the commensurate case, the frictional shear stress increases from zero (before sliding) to ≈0.1MPa during sliding. This frictional shear stress, and the elastic modulus used, are typical for polydimethylsiloxane rubber sliding on a glass surface, and we conclude that the reduction in the contact area observed in some experiments when increasing the tangential force must be due to effects not included in our model study, such as viscoelasticity or elastic nonlinearity.

The effect of surface nano-corrugation on the squeeze-out of molecular thin hydrocarbon films between curved surfaces with long range elasticity.

The properties of linear alkane lubricants confined between two approaching solids are investigated by a model that accounts for the roughness, curvature and elastic properties of the solid surfaces. We consider linear alkanes of different chain lengths from [Formula: see text] to [Formula: see text], confined between corrugated solid walls. The pressure necessary to squeeze out the lubricant increases rapidly with the alkane chain length, but is always much lower than in the case of smooth surfaces. The longest alkanes form domains of ordered chains and the squeeze-out appears to nucleate in the more disordered regions between these domains. The short alkanes stay fluid-like during the entire squeeze out process which result in a very small squeeze-out pressure which is almost constant during the squeeze-out of the last monolayer of the fluid. In all cases we observe lubricant trapped in the valley of the surface roughness, which cannot be removed independent of the magnitude of the squeezing pressures.

Effective viscosity of confined hydrocarbons.

We present molecular dynamics friction calculations for confined hydrocarbon films with molecular lengths from 20 to 1400 carbon atoms. We find that the logarithm of the effective viscosity η(eff) for nanometer-thin films depends linearly on the logarithm of the shear rate: log η(eff)=C-nlog ̇γ, where n varies from 1 (solidlike friction) at very low temperatures to 0 (Newtonian liquid) at very high temperatures, following an inverse sigmoidal curve. Only the shortest chain molecules melt, whereas the longer ones only show a softening in the studied temperature interval 0

Frictional properties of confined polymers.

We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to the squeezing pressure and finite at zero load, indicating an adhesional contribution to the friction force. The friction decreases when the sliding distance is of the order of the molecular length indicating a strong influence of molecular alignment during run-in. The results of our calculations show good correlation with experimental work.

Impact of molecular structure on the lubricant squeeze-out between curved surfaces with long range elasticity.

The properties of butane (C4H10) lubricants confined between two approaching solids are investigated by a model that accounts for the curvature and elastic properties of the solid surfaces. We consider the linear n-butane and the branched isobutane. For the linear molecule, well defined molecular layers develop in the lubricant film when the width is of the order of a few atomic diameters. The branched isobutane forms more disordered structures which permit it to stay liquidlike at smaller surface separations. During squeezing the solvation forces show oscillations corresponding to the width of a molecule. At low speeds (<0.1 ms) the last layers of isobutane are squeezed out before those of n-butane. Since the (interfacial) squeezing velocity in most practical applications is very low when the lubricant layer has molecular thickness, one expects n-butane to be a better boundary lubricant than isobutane. With n-butane possessing a slightly lower viscosity at high pressures, our result refutes the view that squeeze-out should be harder for higher viscosities; on the other hand our results are consistent with wear experiments in which n-butane were shown to protect steel surfaces better than isobutane.

The effect of surface roughness on the adhesion of solid surfaces for systems with and without liquid lubricant.

We present molecular dynamics results for the interaction between two solid elastic walls during pull-off for systems with and without octane (C(8)H(18)) lubricant. We used two types of substrate--flat and corrugated--and varied the lubricant coverage from approximately 1/8 to approximately 4 ML (monolayers) of octane. For the flat substrate without lubricant the maximum adhesion was found to be approximately three times larger than for the system with the corrugated substrate. As a function of the octane coverage (for the corrugated substrate) the pull-off force first increases as the coverage increases from 0 to approximately 1 ML, and then decreases as the coverage is increased beyond monolayer coverage. It is shown that at low octane coverage, the octane molecules located in the substrate corrugation wells during squeezing are pulled out of the wells during pull-off, forming a network of nanocapillary bridges around the substrate nanoasperities, thus increasing the adhesion between two surfaces. For greater lubricant coverages a single capillary bridge is formed. The adhesion force saturates for lubricant coverages greater than 3 ML. For the flat substrate, during pull-off we observe discontinuous, thermally activated changes in the number n of lubricant layers (n-1-->n layering transitions), whereas for the corrugated substrate these transitions are "averaged" by the substrate surface roughness.