arXiv subjects

Michael Urbakh

Publications and source records attributed to Michael Urbakh.

At least 37 records · Page 2Linked to original sources

arXiv2020

Sliding Over Graphene Grain Boundaries: A Step Towards Macroscale Superlubricity

In light of the race towards macroscale superlubricity of graphitic contacts, the effect of grain boundaries on their frictional properties becomes of central importance. Here, we elucidate the unique frictional mechanisms characterizing topological defects along typical grain boundaries that can vary from being nearly flat to highly corrugated, depending on the boundary misfit angle. We find that frictional energy dissipation over grain boundaries can originate from variations of compressibility along the surface, heat produced during defect (un)buckling events, and elastic energy storage in irreversible buckling processes. These may lead to atypical non-monotonic dependence of the averaged friction on the normal load. The knowledge gained in the present study constitutes an important step towards the realization of superlubricity in macroscopic graphitic contacts.

cond-mat.mes-hall↗

arXiv2020

Controllable Thermal Conductivity in Twisted Homogeneous Interfaces of Graphene and Hexagonal Boron Nitride

Thermal conductivity of homogeneous twisted stacks of graphite is found to strongly depend on the misfit angle. The underlying mechanism relies on the angle dependence of phonon-phonon couplings across the twisted interface. Excellent agreement between the calculated thermal conductivity of narrow graphitic stacks and corresponding experimental results indicates the validity of the predictions. This is attributed to the accuracy of interlayer interactions descriptions obtained by the dedicated registry-dependent interlayer potential used. Similar results for h-BN stacks indicate overall higher conductivity and reduced misfit angle variation. This opens the way for the design of tunable heterogeneous junctions with controllable heat-transport properties ranging from substrate-isolation to efficient heat evacuation.

cond-mat.mes-hall↗

arXiv2020

Load-velocity-temperature relationship in frictional response of microscopic contacts

Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws, which have been highly successful in describing friction from nano to geophysical scales. Using previously developed theoretical approaches requires time-consuming simulations that are impractical for many realistic tribological systems. To solve this problem and set a framework for understanding microscopic mechanisms of friction at interfaces including multiple microscopic contacts, we developed an analytical approach for description of friction mediated by dynamical formation and rupture of microscopic interfacial contacts, which allows to calculate frictional properties on the time and length scales that are relevant to tribological experimental conditions. The model accounts for the presence of various types of contacts at the frictional interface and predicts novel dependencies of friction on sliding velocity, temperature, and normal load, which are amenable to experimental observations. Our model predicts the velocity-temperature scaling, which relies on the interplay between the effects of shear and temperature on the rupture of interfacial contacts. The proposed scaling can be used to extrapolate the simulation results to a range of very low sliding velocities used in nanoscale friction experiments, which is still unreachable by simulations. For interfaces including two types of interfacial contacts with distinct properties, our model predicts novel double-peaked dependencies of friction on temperature and velocity. Our work provides a promising avenue for the interpretation of the experimental data on friction at interfaces including microscopic contacts and opens new pathways for the rational control of the frictional response.

cond-mat.mes-hall↗

arXiv2019

Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects

The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride, and their hetero-structures were used to fit the parameters of a classical registry-dependent interlayer potential. Using the latter, we performed extensive equilibrium molecular dynamics simulations and studied the mechanical response of homogeneous and heterogeneous bulk models under hydrostatic pressures up to 30 GPa. Comparison with experimental data demonstrates that the reliability of the many-body dispersion model extends deep into the sub-equilibrium regime. Friction simulations demonstrate the importance of many-body dispersion effects for the accurate description of the tribological properties of layered materials interfaces under high pressure.

cond-mat.mtrl-sci↗

arXiv2019

Negative Friction Coefficients in Superlubric Graphite-Hexagonal Boron Nitride Heterojunctions

Negative friction coefficients, where friction is reduced upon increasing normal load, are predicted for superlubric graphite-hexagonal boron nitride heterojunctions. The origin of this counterintuitive behavior lies in the load-induced suppression of the moiré superstructure out-of-plane distortions leading to a less dissipative interfacial dynamics. Thermally induced enhancement of the out-of-plane fluctuations leads to an unusual increase of friction with temperature. The highlighted frictional mechanism is of a general nature and is expected to appear in many layered material heterojunctions.

cond-mat.mes-hall↗

arXiv2018

Nanoserpents: Graphene Nanoribbons Motion on Two-Dimensional Hexagonal Materials

We demonstrate snake-like motion of graphene nanoribbons atop graphene and hexagonal boron nitride (h-BN) substrates using fully-atomistic non-equilibrium molecular dynamics simulations. The sliding dynamics of the edge-pulled nanoribbons is found to be determined by the interplay between in-plane ribbon elasticity and interfacial lattice mismatch. This results in an unusual dependence of the friction-force on the ribbon's length, exhibiting an initial linear rise that levels-off above a junction dependent threshold value dictated by the pre-slip stress distribution within the slider. As part of this letter, we present the LAMMPS implementation of the registry-dependent interlayer potentials for graphene, h-BN, and their heterojunctions that were used herein, which provide enhanced performance and accuracy.

cond-mat.mes-hall↗

arXiv2018

Kinetics of Ion Transport in Ionic Liquids: Two Dynamical Diffusion States

Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend in bound, clustered states, and when the ions move quasi-freely. Using this information, we evaluate the average portion of free ions that dominate conductivity. The amount of thus defined free ions comprises 15-25%, monotonically increasing with temperature in the range of 300-600 K, with the rest of the ions being temporarily bound, moving rather in local potentials. The conductivities as a function of temperature, calculated from electric current autocorrelation functions, reproduce reported experimental data well. Interestingly, for free ions the Nernst-Einstein relationship between the mobility and diffusion coefficient holds fairly well. In analogy with electronic semiconductors, one can speak about an ionic semiconductor model for ionic liquids with valence (or excitonic) and conduction band states for ions, separated by an energy gap. The obtained band gap for the ionic liquid is, however, very small, about 0.026 eV, allowing for easy interchanges between the two dynamic states.

cond-mat.soft↗

arXiv2018

Static friction boost in edge-driven incommensurate contacts

We present a numerical investigation of the size scaling of static friction in incommensurate two dimensional contacts performed for different lateral loading configurations. Results of model simulations show that both the absolute value of the force $F_s$ and the scaling exponent $γ$ strongly depend on the loading configuration adopted to drive the slider along the substrate. Under edge-loading a sharp increase of static friction is observed above a critical size corresponding to the appearance of a localized commensurate dislocation. Noticeably, the existence of sublinear scaling, which is a fingerprint of superlubricity, does not conflict with the possibility to observe shear-induced localized commensurate regions at the contact interface. Atomistic simulations of gold islands sliding over graphite corroborate these findings suggesting that similar elasticity effects should be at play in real frictional contacts.

cond-mat.mes-hall↗

arXiv2017

Single-molecule theory of enzymatic inhibition predicts the emergence of inhibitor-activator duality

The classical theory of enzymatic inhibition aims to quantitatively describe the effect of certain molecules -- called inhibitors -- on the progression of enzymatic reactions, but growing signs indicate that it must be revised to keep pace with the single-molecule revolution that is sweeping through the sciences. Here, we take the single enzyme perspective and rebuild the theory of enzymatic inhibition from the bottom up. We find that accounting for multi-conformational enzyme structure and intrinsic randomness cannot undermine the validity of classical results in the case of competitive inhibition; but that it should strongly change our view on the uncompetitive and mixed modes of inhibition. There, stochastic fluctuations on the single-enzyme level could give rise to inhibitor-activator duality -- a phenomenon in which, under some conditions, the introduction of a molecule whose binding shuts down enzymatic catalysis will counter intuitively work to facilitate product formation. We state -- in terms of experimentally measurable quantities -- a mathematical condition for the emergence of inhibitor-activator duality, and propose that it could explain why certain molecules that act as inhibitors when substrate concentrations are high elicit a non-monotonic dose response when substrate concentrations are low. The fundamental and practical implications of our findings are thoroughly discussed.

q-bio.QM↗

arXiv2016

Observation of normal-force-independent superlubricity in mesoscopic graphite contacts

We investigate the dependence of friction forces on normal load in incommensurate micrometer size contacts between atomically smooth single-crystal graphite surfaces under ambient conditions. Our experimental results show that these contacts exhibit superlubricity (super-low friction), which is robust against the application of normal load. The measured friction coefficients are essentially zero and independent of the external normal load up to a pressure of 1.67 MPa. The observation of load-independent superlubricity in micro-scale contacts is a promising result for numerous practical applications.

cond-mat.mes-hall↗

arXiv2016

Friction and Adhesion mediated by supramolecular host-guest complexes

The adhesive and frictional response of an AFM tip connected to a substrate through supramolecular host-guest complexes is investigated by dynamic Monte Carlo simulations. The variation of the pull-off force with the unloading rate recently observed in experiments is here unraveled by evidencing a simultaneous (progressive) break of the bonds at fast (slow) rates. The model reveals the origin of the observed plateaus in the retraction force as a function of tip-surface distance, showing that they ensue from the tip geometrical features. In lateral sliding, the model exhibits a wide range of dynamic behaviors ranging from smooth sliding to stick-slip at different velocities, with the average friction force determined by the characteristic formation/rupture rates of the complexes. In particular, it is shown that for some molecular complexes friction can become almost constant over a wide range of velocities. Also, we show the possibility to exploit ageing effect through slide-hold-slide experiments, in order to infer the characteristic formation rate. Finally, our model predicts a novel "anti-ageing" effect which is characterized by a decrease of static friction force with the hold time. Such effect is explained in terms of enhancement of adhesion during sliding, especially observed at high driving velocities.

cond-mat.soft↗

arXiv2015

The Michaelis-Menten reaction scheme as a unified approach towards the optimal restart problem

We study the effect of restart, and retry, on the mean completion time of a generic process. The need to do so arises in various branches of the sciences and we show that it can naturally be addressed by taking advantage of the classical reaction scheme of Michaelis and Menten. Stopping a process in its midst, only to start it all over again, may prolong, leave unchanged, or even shorten the time taken for its completion. Here we are interested in the optimal restart problem, i.e., in finding a restart rate which brings the mean completion time of a process to a minimum. We derive the governing equation for this problem and show that it is exactly solvable in cases of particular interest. We then continue to discover regimes at which solutions to the problem take on universal, details independent, forms which further give rise to optimal scaling laws. The formalism we develop, and the results obtained, can be utilized when optimizing stochastic search processes and randomized computer algorithms. An immediate connection with kinetic proofreading is also noted and discussed.

cond-mat.stat-mech↗

arXiv2015

The breakdown of superlubricity by driving-induced commensurate dislocations

In the framework of a Frenkel-Kontorova-like model, we address the robustness of the superlubricity phenomenon in an edge-driven system at large scales, highlighting the dynamical mechanisms leading to its failure due to the slider elasticity. The results of the numerical simulations perfectly match the length critical size derived from a parameter-free analytical model. By considering different driving and commensurability interface configurations, we explore the distinctive nature of the transition from superlubric to high-friction sliding states which occurs above the critical size, discovering the occurrence of previously undetected multiple dissipative jumps in the friction force as a function of the slider length. These driving-induced commensurate dislocations in the slider are then characterized in relation to their spatial localization and width, depending on the system parameters. Setting the ground to scale superlubricity up, this investigation provides a novel perspective on friction and nanomanipulation experiments and can serve as a theoretical basis for designing high-tech devices with specific superlow frictional features.

cond-mat.stat-mech↗

arXiv2015

Electrotunable friction with ionic liquid lubricants: how important is the molecular structure of the ions?

Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction with ionic-liquid nanoscale films. We show that the electric-field induces significant structural changes in the film, leading to dramatic modifications of the friction force. Comparison of the present work with previous studies using different models of ionic liquids indicate that the phenomenology presented here applies to a wide range of ionic liquids. In particular, the electric-field-induced shift of the slippage plane from the solid-liquid interface to the interior of the film and the non-monotonic variation of the friction force are common features of ionic lubricants under strong confinement. We also demonstrate that the molecular structure of the ions plays an important role in determining the electrostriction and electroswelling of the confined film, hence showing the importance of ion-specific effects in electrotuneable friction.

cond-mat.mtrl-sci↗

arXiv2015

Critical length limiting super-low friction

Since the demonstration of super-low friction (superlubricity) in graphite at nanoscale, one of the main challenges in the field of nano- and micro-mechanics was to scale this phenomenon up. A key question to be addressed is to what extent superlubricity could persist, and what mechanisms could lead to its failure. Here, using an edge-driven Frenkel-Kontorova model, we establish a connection between the critical length above which superlubricity disappears and both intrinsic material properties and experimental parameters. A striking boost in dissipated energy with chain length emerges abruptly due to a high-friction stick-slip mechanism caused by deformation of the slider leading to a local commensuration with the substrate lattice. We derived a parameter-free analytical model for the critical length that is in excellent agreement with our numerical simulations. Our results provide a new perspective on friction and nano-manipulation and can serve as a theoretical basis for designing nano-devices with super-low friction, such as carbon nanotubes.

cond-mat.mes-hall↗

arXiv2013

Modeling friction: From nanoscale to mesoscale

The physics of sliding friction is gaining impulse from nanoscale and mesoscale experiments, simulations, and theoretical modeling. This Colloquium reviews some recent developments in modeling and in atomistic simulation of friction, covering open-ended directions, unconventional nanofrictional systems, and unsolved problems.

cond-mat.mes-hall↗

arXiv2011

Controlling Microscopic Friction through Mechanical Oscillations

We study in detail the recent suggestions by Tshiprut et al. [Phys. Rev. Lett. 95, 016101 (2005)] to tune tribological properties at the nanoscale by subjecting a substrate to periodic mechanical oscillations. We show that both in stick-slip and sliding regimes of motion friction can be tuned and reduced by controlling the frequency and amplitude of the imposed substrate lateral excitations. We demonstrate that the mechanisms of oscillation-induced reduction of friction are different for stick-slip and sliding dynamics. In the first regime the effect results from a giant enhancement of surface diffusion, while in the second regime it is due to the interplay between washboard and oscillation frequencies that leads to the occurrence of parametric resonances. Moreover we show that for particular set of parameters it is possible to sustain the motion with the only oscillations.

cond-mat.mes-hall↗

arXiv2011

A Model of Electrowetting, Reversed Electrowetting and Contact Angle Saturation

While electrowetting has many applications, it is limited at large voltages by contact angle saturation - a phenomenon that is still not well understood. We propose a generalized approach for electrowetting that, among other results, can shed new light on contact angle saturation. The model assumes the existence of a minimum (with respect to the contact angle) in the electric energy and accounts for a quadratic voltage dependence ~U^2 in the low-voltage limit, compatible with the Young-Lippmann formula, and a ~1/U^2 saturation at the high-voltage limit. Another prediction is the surprising possibility of a reversed electrowetting regime, in which the contact angle increases with applied voltage. By explicitly taking into account the effect of the counter-electrode, our model is shown to be applicable to several AC and DC experimental electrowetting-on-dielectric (EWOD) setups. Several features seen in experiments compare favorably with our results. Furthermore, the AC frequency dependence of EWOD agrees quantitatively with our predictions. Our numerical results are complemented with simple analytical expressions for the saturation angle in two practical limits.

cond-mat.soft↗