arXiv subjects

Astrid S. de Wijn

Publications and source records attributed to Astrid S. de Wijn.

At least 19 recordsLinked to original sources

arXiv2026

Directional commensurability stabilizes structural superlubricity in patterned mesoscale interfaces

Structural superlubricity, arising from lattice incommensurability, offers a promising route to eliminate friction and associated energy losses in mechanical systems. In real-world systems, roughness and wear currently pose severe limitations on its robustness and especially the contact size. Here, we consider patterned surfaces as a possible route to overcome some of these limitations. We show that the simplest choice of patterning, contacts made up of two incommensurate triangular-triangular patterns, fails at elevated loads because of the small number of load-bearing contacts, causing the maximum local contact pressure to exceed the strength of the superlubric coating. We introduce a square-triangular patterned interface that increases the number of load-bearing contacts and organizes them into continuous contact lines. When sliding along specific directions relative to these lines, superlubricity is maintained at significantly higher loads by reducing pressure-induced coating failure while also remaining somewhat tolerant to surface imperfections. These findings establish a mechanism for stabilizing structural superlubricity against coating failure and a design principle for engineering low-friction interfaces with enhanced load-bearing capacity and defect tolerance.

cond-mat.mtrl-sci↗

arXiv2026

Kinetic Theory for the Shear Viscosity of Dense Binary Dipolar Fluid Mixtures

We construct a kinetic theory for the shear viscosity of dense binary fluid mixtures of strongly-interacting dipolar hard spheres. We derive an expression for the pairwise correlations in the binary mixtures that is accurate up to packing fractions around 0.35. The approach is based on Enskog-Thorne theory, and inspired by the theory for dense pure fluids developed by Pousaneh and de Wijn. It relies on effective coupling parameters obtained from the pure fluids combined with mixing rules and a heuristic expression for the collision integral. We compare our results to viscosities obtained numerically from molecular-dynamics simulations of dipolar hard-sphere fluids. Our expression for the shear viscosity of the binary mixtures captures the density and composition dependent behavior of the binary dipolar fluids up to packing fraction of $ξ\lesssim 0.3$ without any mixture-derived fit parameters.

cond-mat.soft↗

arXiv2026

Nonuniform pressure helps structural superlubricity

Structural superlubricity, nearly vanishing friction between two structurally incommensurate crystalline surfaces, is a promising avenue for reducing friction in applications, but requires very specific and well-controlled conditions. One of those conditions is perfectly uniform atomically flat surfaces. Real-world surfaces are generally rough, leading to nonuniform pressure distributions. We investigate the effects of nonuniform pressure distributions on structural superlubricity, using analytical calculations for rigid contacts as a basis, and molecular-dynamics simulations for a simple model to include the crucial effects of elasticity. We show that a key ingredient is the vanishing pressure at the edge of the contact, and that this leads to improved scaling depinning and scaling behaviour, leading to lower friction. We thus show that nonuniform pressure distributions actually help structural superlubricity, rather than hinder it.

cond-mat.mtrl-sci↗

arXiv2026

Thermodynamic Approach to Momentum Transport in Dense Fluids

We present a new framework for extending Chapman-Enskog theory beyond the hard-sphere fluid model. Rather than relying on effective hard sphere diameters, the approach makes use of on an exchange function which can be related to the thermodynamic properties of the system. We show that two existing extensions, including modified Enskog theory (MET), fit into this new framework. Based on our approach, we propose an alternative to MET that takes into account the potential interaction energy associated with the inter-particle interactions in the fluid. The proposed expression is applied to predicting the shear viscosity of several different simulated fluid models across a wide set of densities $0.05 \leq ρ^* \leq 0.8$ and temperatures $1.5 \leq T^* \leq 4.0$ in Lennard-Jones units. The fluid models considered include both the Weeks-Chandler-Anderson (WCA) fluid and the Lennard-Jones (LJ) fluid. At low and intermediate density, here taken to be $ρ^* \leq 0.3$, we report mean relative prediction errors between $2\%$ and $4\%$ for both these. Across all densities considered, the largest mean relative errors reported are $4.4\%$ and $8.1\%$ for the WCA fluid and LJ fluid respectively. We also investigate other interaction models, including a diatomic molecular model, in order to better understand the limitations of our approach.

cond-mat.stat-mech↗

arXiv2025

Molecular Dynamics Simulations of Nanoscale Friction on Illite Clay: Effects of Solvent Salt Ions and Electric Double Layer

Quick clay is a highly sensitive soil that transforms rapidly from solid to liquid under minor stress, as a result of long-term salt leaching that drastically reduces shear strength. Stabilizing it is both costly and carbon-intensive, significantly impacting construction emissions in regions like Norway. Developing greener stabilization methods is challenging due to limited understanding of the weakening mechanisms and the specific roles of different salts. In this study, we use molecular dynamics (MD) simulations to investigate the sliding behavior of illite platelets, the key component in Norwegian quick clay, and how it is affected by the different ions in the solution surrounding the surface. We examine the impact of monovalent (NaCl, KCl, CsCl) and divalent (MgCl2 and CaCl2) salts on platelet-surface interactions, focusing on the friction enhancement brought by divalent salts and how the electric double layer (EDL) structure mediates frictional behavior. We find that divalent cations sit higher on top of the surface, and lead to an increase in friction, while monovalent cations sit closer to the surface. By providing a detailed analysis of these interactions, the study offers a novel framework for understanding the role of salts in clay mechanics and highlights opportunities to design environmentally friendly stabilizers as alternatives to traditional lime and cement.

physics.geo-ph↗

arXiv2024

Kinetic theory applied to pressure-controlled shear flows of frictionless spheres between rigid, bumpy planes

We numerically investigate, through discrete element simulations, the steady flow of identical, frictionless spheres sheared between two parallel, bumpy planes in the absence of gravity and under a fixed normal load. We measure the spatial distributions of solid volume fraction, mean velocity, intensity of agitation and stresses, and confirm previous results on the validity of the equation of state and the viscosity predicted by the kinetic theory of granular gases. In a first, we also directly measure the spatial distributions of the diffusivity and the rate of collisional dissipation of the fluctuation kinetic energy, and successfully test the associated constitutive relations of the kinetic theory. We then phrase and numerically integrate a system of differential equations governing the flow, with suitable boundary conditions, and show a remarkable qualitative and quantitative agreement with the results of the discrete simulations in terms of the dependence of the profiles of the hydrodynamic fields, the ratio of shear stress-to-pressure and the gap between the bumpy planes on the coefficient of collisional restitution, the imposed load and the bumpiness of the planes. Finally, we propose a criterion to predict, on the basis of the solution of the boundary-valued problem, the critical value of the imposed load above which crystallization may occur. This notably reproduces what we observe in the discrete simulations.

cond-mat.soft↗

arXiv2021

Dynamics of collective action to conserve a large common-pool resource

A pressing challenge for coming decades is sustainable and just management of large-scale common-pool resources including the atmosphere, biodiversity and public services. This poses a difficult collective action problem because such resources may not show signs that usage restraint is needed until tragedy is almost inevitable. To solve this problem, a sufficient level of cooperation with a pro-conservation behavioural norm must be achieved, within the prevailing sociopolitical environment, in time for the action taken to be effective. Here we investigate the transient dynamics of behavioural change in an agent-based model on structured networks that are also exposed to a global external influence. We find that polarisation emerges naturally, even without bounded confidence, but that for rationally motivated agents, it is temporary. The speed of convergence to a final consensus is controlled by the rate at which the polarised clusters are dissolved. This depends strongly on the combination of external influences and the network topology. Both high connectivity and a favourable environment are needed to rapidly obtain final consensus.

physics.soc-ph↗

arXiv2021

Thermal effects and spontaneous frictional relaxation in atomically thin layered materials

We study the thermal effects on the frictional properties of atomically thin sheets. We simulate a simple model based on the Prandtl-Tomlinson model that reproduces the layer dependence of friction and strengthening effects seen in AFM experiments. We investigate sliding at constant speed as well as reversing direction. We also investigate contact aging: the changes that occur to the contact when the sliding stops completely. We compare the numerical results to analytical calculations based on Kramers rates. We find that there is a slower than exponential contact aging that weakens the contact and that we expect will be observable in experiments. We discuss the implications for sliding as well as aging experiments.

cond-mat.mes-hall↗

arXiv2020

Kinetic theory and shear viscosity of dense dipolar hard sphere liquids

Transport properties of dense fluids are fundamentally challenging, because the powerful approaches of equilibrium statistical physics cannot be applied. Polar fluids compound this problem, because the long-range interactions preclude the use of a simple effect-diameter approach based solely on hard spheres. Here, we develop a kinetic theory for dipolar hard-sphere fluids that is valid up to high density. We derive a mathematical approximation for the radial distribution function at contact directly from the equation of state, and use it to obtain the shear viscosity. We also perform molecular-dynamics simulations of this system and extract the shear viscosity numerically. The theoretical results compare favorably to the simulations.

cond-mat.soft↗

arXiv2020

The vanishing water/oil interface in the presence of antagonistic salt

Antagonistic salts are salts which consist of hydrophilic and hydrophobic ions. In a binary mixture of water and organic solvent, these ions preferentially dissolve into different phases. We investigate the effect of an antagonistic salt, tetraphenylphosphonium chloride PPh$_4$Cl, in a mixture of water and 2,6-lutidine by means of Molecular Dynamics (MD) Simulations. For increasing concentrations of the salt the two-phase region is shrunk and the interfacial tension in reduced, in contrast to what happens when a normal salt is added to such a mixture. The MD simulations allow us to investigate in detail the mechanism behind the reduction of the surface tension. We obtain the ion and composition distributions around the interface and determine the hydrogen bonds in the system and conclude that the addition of salt alter the hydrogen bonding.

cond-mat.soft↗

arXiv2020

Understanding the friction of atomically thin layered materials

Friction is a ubiquitous phenomenon that greatly affects our everyday lives and is responsible for large amounts of energy loss in industrialised societies. Layered materials such as graphene have interesting frictional properties and are often used as (additives to) lubricants to reduce friction and protect against wear. Experimental Atomic Force Microscopy studies and detailed simulations have shown a number of intriguing effects such as friction strengthening and dependence of friction on the number of layers covering a surface. Here, we propose a simple, fundamental, model for friction on thin sheets. We use our model to explain a variety of seemingly contradictory experimental as well as numerical results. This model can serve as a basis for understanding friction on thin sheets, and opens up new possibilities for ultimately controlling their friction and wear protection.

physics.app-ph↗

arXiv2019

Shear viscosity of pseudo hard-spheres

We present molecular dynamics simulations of pseudo hard sphere fluid (generalized WCA potential with exponents (50, 49) proposed by Jover et al. J. Chem. Phys 137, (2012)) using GROMACS package. The equation of state and radial distribution functions at contact are obtained from simulations and compared to the available theory of true hard spheres (HS) and available data on pseudo hard spheres. The comparison shows agreements with data by Jover et al. and the Carnahan-Starling equation of HS. The shear viscosity is obtained from the simulations and compared to the Enskog expression and previous HS simulations. It is demonstrated that the PHS potential reproduces the HS shear viscosity accurately.

cond-mat.soft↗

arXiv2018

Friction Fluctuations of Gold Nanoparticles in the Superlubric Regime

Superlubricity, or alternatively termed structural (super)lubrictiy, is a concept where ultra-low friction is expected at the interface between sliding surfaces if these surfaces are incommensurate and thus unable to interlock. In this work, we now report on sudden, reversible, friction changes that have been observed during AFM based nanomanipulation experiments of gold nanoparticles sliding on highly oriented pyrolythic graphite. These effects are can be explained by rotations of the gold nanoparticles within the concept of structural superlubricity, where the occurrence of ultra-low friction can depend extremely sensitively on the relative orientation between the slider and the substrate. From our theoretical simulations it will become apparent how even miniscule magnitudes of rotation are compatible to the observed effects and how size and shape of the particles can influence the dependence between friction and relative orientation.

cond-mat.mes-hall↗

arXiv2017

How square ice helps lubrication

In the context of friction we use atomistic molecular-dynamics simulations to investigate water confined between graphene sheets over a wide range of pressures. We find that thermal equilibration of the confined water is hindered at high pressures. We demonstrate that, under the right conditions, square ice can form in an asperity, and that it is similar to cubic ice VII and ice X. We simulate sliding of atomically flat graphite on the square ice and find extremely low friction due to structural superlubricity. The conditions needed for square ice to form correspond to low sliding speeds, and we suggest that the ice observed in experiments of friction on wet graphite is of this type.

cond-mat.mtrl-sci↗

arXiv2016

Emergent friction in two-dimensional Frenkel-Kontorova models

Simple models for friction are typically one-dimensional, but real interfaces are two-dimensional. We investigate the effects of the second dimension on static and dynamic friction by using the Frenkel-Kontorova (FK) model. We study the two most straightforward extensions of the FK model to two dimensions and simulate both the static and dynamic properties. We show that the behavior of the static friction is robust and remains similar in two dimensions for physically reasonable parameter values. The dynamic friction, however, is strongly influenced by the second dimension and the accompanying additional dynamics and parameters introduced into the models. We discuss our results in terms of the thermal equilibration and phonon dispersion relations of the lattices, establishing a physically realistic and suitable two-dimensional extension of the FK model. We find that the presence of additional dissipation channels can increase the friction and produces significantly different temperature-dependence when compared to the one-dimensional case. We also briefly study the anisotropy of the dynamic friction and show highly nontrivial effects, including that the friction anisotropy can lead to motion in different directions depending on the value of the initial velocity.

cond-mat.stat-mech↗

arXiv2016

Imaging high-speed friction at the nanometer scale

Friction is a complicated phenomenon involving nonlinear dynamics at different length and time scales[1, 2]. The microscopic origin of friction is poorly understood, due in part to a lack of methods for measuring the force on a nanometer-scale asperity sliding at velocity of the order of cm/s.[3, 4] Despite enormous advance in experimental techniques[5], this combination of small length scale and high velocity remained illusive. Here we present a technique for rapidly measuring the frictional forces on a single asperity (an AFM tip) over a velocity range from zero to several cm/s. At each image pixel we obtain the velocity dependence of both conservative and dissipative forces, revealing the transition from stick-slip to a smooth sliding friction[1, 6]. We explain measurements on graphite using a modified Prandtl-Tomlinson model that takes into account the damped elastic deformation of the asperity. With its greatly improved force sensitivity and very small sliding amplitude, our method enables rapid and detailed surface mapping of the full velocity-dependence of frictional forces with less than 10~nm spatial resolution.

cond-mat.mes-hall↗

arXiv2013

Absence of exponential sensitivity to small perturbations in nonintegrable systems of spins 1/2

We show that macroscopic nonintegrable lattices of spins 1/2, which are often considered to be chaotic, do not exhibit the basic property of classical chaotic systems, namely, exponential sensitivity to small perturbations. We compare chaotic lattices of classical spins and nonintegrable lattices of spins 1/2 in terms of their magnetization responses to imperfect reversal of spin dynamics known as Loschmidt echo. In the classical case, magnetization exhibits exponential sensitivity to small perturbations of Loschmidt echoes, which is characterized by twice the value of the largest Lyapunov exponent of the system. In the case of spins 1/2, magnetization is only power-law sensitive to small perturbations. Our findings imply that it is impossible to define Lyapunov exponents for lattices of spins 1/2 even in the macroscopic limit. At the same time, the above absence of exponential sensitivity to small perturbations is an encouraging news for the efforts to create quantum simulators. The power-law sensitivity of spin 1/2 lattices to small perturbations is predicted to be measurable in nuclear magnetic resonance experiments.

cond-mat.stat-mech↗

arXiv2013

Reconstruction of Tip-Surface Interactions with Multimodal Intermodulation Atomic Force Microscopy

We propose a theoretical framework for reconstructing tip-surface interactions using the intermodulation technique when more than one eigenmode is required to describe the cantilever motion. Two particular cases of bimodal motion are studied numerically: one bending and one torsional mode, and two bending modes. We demonstrate the possibility of accurate reconstruction of a two-dimensional conservative force field for the former case, while dissipative forces are studied for the latter.

cond-mat.mes-hall↗