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At the molecular scale, there are strong attractive interactions between surfaces, yet few macroscopic surfaces are sticky. Extensive simulations of contact by adhesive surfaces with roughness on nanometer to micrometer scales are used to determine how roughness reduces the area where atoms contact and thus weakens adhesion. The material properties, adhesive strength, and roughness parameters are varied by orders of magnitude. In all cases, the area of atomic contact is initially proportional to the load. The prefactor rises linearly with adhesive strength for weak attractions. Above a threshold adhesive strength, the prefactor changes sign, the surfaces become sticky, and a finite force is required to separate them. A parameter-free analytic theory is presented that describes changes in these numerical results over up to five orders of magnitude in load. It relates the threshold adhesive strength to roughness and material properties, explaining why most macroscopic surfaces do not stick. The numerical results are qualitatively and quantitatively inconsistent with classical theories based on the Greenwood−Williamson approach that neglect the range of adhesion and do not include asperity interactions.

The only way diamond can be polished is by pressing it against small diamond crystals, but this works well only for certain crystallographic orientations. The details of this wear mechanism have now been uncovered in simulations that suggest wear occurs via a thin amorphous layer on the diamond surface. Diamond is the hardest material on Earth 1 . Nevertheless, polishing diamond is possible with a process that has remained unaltered for centuries and is still used for jewellery and coatings: the diamond is pressed against a rotating disc with embedded diamond grit 2 . When polishing polycrystalline diamond, surface topographies become non-uniform because wear rates depend on crystal orientations 3 . This anisotropy is not fully understood 4 and impedes diamond’s widespread use in applications that require planar polycrystalline films, ranging from cutting tools 5 to confinement fusion 6 . Here, we use molecular dynamics to show that polished diamond undergoes an sp 3 – sp 2 order–disorder transition resulting in an amorphous adlayer with a growth rate that strongly depends on surface orientation and sliding direction, in excellent correlation with experimental wear rates 7 . This anisotropy originates in mechanically steered dissociation of individual crystal bonds 8 . Similarly to other planarization processes 9 , the diamond surface is chemically activated by mechanical means. Final removal of the amorphous interlayer proceeds either mechanically or through etching by ambient oxygen 10 .

A mechanistic understanding of adhesion in soft materials is critical in the fields of transportation (tires, gaskets, and seals), biomaterials, microcontact printing, and soft robotics. Measurements have long demonstrated that the apparent work of adhesion coming into contact is consistently lower than the intrinsic work of adhesion for the materials, and that there is adhesion hysteresis during separation, commonly explained by viscoelastic dissipation. Still lacking is a quantitative experimentally validated link between adhesion and measured topography. Here, we used in situ measurements of contact size to investigate the adhesion behavior of soft elastic polydimethylsiloxane hemispheres (modulus ranging from 0.7 to 10 MPa) on 4 different polycrystalline diamond substrates with topography characterized across 8 orders of magnitude, including down to the angstrom scale. The results show that the reduction in apparent work of adhesion is equal to the energy required to achieve conformal contact. Further, the energy loss during contact and removal is equal to the product of the intrinsic work of adhesion and the true contact area. These findings provide a simple mechanism to quantitatively link the widely observed adhesion hysteresis to roughness rather than viscoelastic dissipation.

Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to reproduce elastic properties, defect energies, bond breaking, bond formation, and even redox reactions. We discuss popular two-body potentials, embedded-atom models for metals, bond-order potentials for covalently bonded systems, polarizable potentials including charge-transfer approaches for ionic systems and quantum-Drude oscillator models mimicking higher-order and many-body dispersion. Particular emphasis is laid on the question what constraints ensue from the functional form of a potential, e.g., in what way Cauchy relations for elastic tensor elements can be violated and what this entails for the ratio of defect and cohesive energies, or why the ratio of boiling to melting temperature tends to be large for potentials describing metals but small for short-ranged pair potentials. The review is meant to be pedagogical rather than encyclopedic. This is why we highlight potentials with functional forms sufficiently simple to remain amenable to analytical treatments. Our main objective is to provide a stimulus for how existing approaches can be advanced or meaningfully combined to extent the scope of simulations based on empirical potentials.

The cornerstone of thin-film flow modeling is the Reynolds equation—a lower-dimensional representation of the Navier–Stokes equation. The derivation of the Reynolds equation is based on explicit assumptions about the constitutive behavior of the fluid that prohibit applications in multiscale scenarios based on measured or atomistically simulated data. Here, we present a method that treats the macroscopic flow evolution and the calculation of local cross-film stresses as separate yet coupled problems—the so-called macro and micro problem. The macro problem considers mass and momentum balance for compressible fluids in a height-averaged sense and is solved using a time-explicit finite-volume scheme. Analytical solutions for the micro problem are derived for common constitutive laws and implemented into the Height-averaged Navier–Stokes (HANS) solver. We demonstrate the validity of our solver on examples, including mass-conserving cavitation, inertial effects, wall slip, and non-Newtonian fluids. The presented method is not limited to these fixed-form relations and may therefore be useful for testing constitutive relations obtained from experiment or simulation.

We study correlations of non-affine displacements during simple shear deformation of Cu-Zr bulk metallic glasses in molecular dynamics calculations. In the elastic regime, our calculations show exponential correlation with a decay length that we interpret as the size of a shear transformation zone in the elastic regime. This correlation length becomes system-size dependent beyond the yield transition as our calculation develops a shear band, indicative of a diverging length scale. We discuss these observations in the context of a recent proposition of yield as a first-order phase transition.

Understanding the distribution of interfacial separations between contacting rough surfaces is integral for providing quantitative estimates for adhesive forces between them. Assuming non-adhesive, frictionless contact of self-affine surfaces, we derive the distribution of separations between surfaces near the contact edge. The distribution exhibits a power-law divergence for small gaps, and we use numerical simulations with fine resolution to confirm the scaling. The characteristic length scale over which the power-law regime persists is given by the product of the rms surface slope and the mean diameter of contacting regions. We show that these results remain valid for weakly adhesive contacts and connect these observations to recent theories for adhesion between rough surfaces.

We study the frictional response of water-lubricated gold electrodes subject to an electrostatic potential difference using molecular dynamics simulations. Contrary to previous studies on electrotunable lubrication that were carried out by fixing the charges, our simulations keep electrodes at fixed electrostatic potential using a variable charge method. For pure water and NaCl solutions, viscosity is independent of the polarization of the electrodes, but wall slip depends on the potential difference. Our findings are in agreement with previous analytical theories of how wall slip is affected by interatomic interactions. The simulations shed light on the role of electrode polarization for wall slip and illustrate a mechanism for controlling friction and nanoscale flow in simple aqueous lubricants.

Making data FAIR— f indable, a ccessible, i nteroperable, r eproducible—has become the recurring theme behind many research data management efforts. dtool is a lightweight data management tool that packages metadata with immutable data to promote a ccessibility, i nteroperability, and r eproducibility. Each dataset is self-contained and does not require metadata to be stored in a centralised system. This decentralised approach means that finding datasets can be difficult. dtool’s lookup server, short dserver , as defined by a REST API, makes dtool datasets f indable, hence rendering the dtool ecosystem fit for a FAIR data management world. Its simplicity, modularity, accessibility and standardisation via API distinguish dtool and dserver from other solutions and enable it to serve as a common denominator for cross-disciplinary research data management. The dtool ecosystem bridges the gap between standardisation-free data management by individuals and FAIR platform solutions with rigid metadata requirements.

Hydrogel-like structures are responsible for the low friction experienced by our joints when we walk or by our eyelids when we blink. At low loads, hydrogel contacts show extremely low friction that rises with velocity beyond a threshold speed. Here we combine mesoscopic simulations and experiments to test the polymer-relaxation hypothesis for this velocity dependence, where a velocity-dependent regime emerges when the perturbation of interfacial polymer chains occurs faster than their relaxation at high velocity. Our simulations quantitatively match the experimental findings, with a friction coefficient that rises with velocity to some power of order unity in the velocity-dependent regime. We show that the velocity-dependent regime is characterized by reorientation and stretching of polymer chains in the direction of shear, leading to an entropic stress that can be quantitatively related to the shear response. The detailed exponent of the power law in the velocity-dependent regime depends on how chains interact: We observe a power close to 1/2 for chains that can stretch, while pure reorientation leads to a power of unity. These results show that the friction of hydrogel interfaces can be engineered by tuning the morphology of near-surface chains.