Related papers: Multi-scale model predicting friction of crystalli…
The macroscopic properties of materials that we observe and exploit in engineering application result from complex interactions between physics at multiple length and time scales: electronic, atomistic, defects, domains etc. Multiscale…
We study the filling process of a two-dimensional silo with inelastic particles by simulation of a granular media lattice gas (GMLG) model. We calculate the surface shape and flow profiles for a monodisperse system and we introduce a novel…
By using ab-initio-accurate force fields and molecular dynamics simulations we demonstrate that the layer stiffness has profound effects on the superlubricant state of two-dimensional van der Waals heterostructures. These are engineered to…
This work presents a concise theoretical and computational framework for the finite element formulation of frictional contact problems with arbitrarily large deformation and sliding. The aim of this work is to extend the contact theory…
Friction is a phenomenon that manifests across all spatial and temporal scales, from the molecular to the macroscopic scale. It describes the dissipation of energy from the motion of particles or abstract reaction coordinates and arises in…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
We performed molecular dynamics (MD) experiments to explore dry sliding friction at the nanoscale. We used the setup comprised of a spherical particle built up of 32,000 aluminium atoms, resting on a semi-space with a free surface, modelled…
How frictional effects emerge at the microscopic level in particulate materials remains a challenging question, particularly in systems subject to thermal fluctuations due to the transient nature of interparticle contacts. Here, we directly…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
Colloidal solutions posses a wide range of time and length scales, so that it is unfeasible to keep track of all of them within a single simulation. As a consequence some form of coarse-graining must be applied. In this work we use the…
Brittle materials subjected to thermal shocks experience strong temperature gradients that in turn give rise to mechanical stresses that can be large enough to induce fracture. This work presents a complete model for phase-field fracture…
Many devices, including touchscreens and robotic hands, involve frictional contacts. Optimizing these devices requires fine control of the interface's friction law. We lack systematic methods to create dry contact interfaces whose…
The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
We present a newly developed approach for the calculation of interfacial stiffness and contact area evolution between two rough bodies exhibiting self affine surface structures. Using spline assisted discretization to define localised…
Solution-processed few-layers graphene flakes, dispensed to rotating and sliding contacts via liquid dispersions, are gaining increasing attention as friction modifiers to achieve low friction and wear at technologically-relevant…
Traditional laws of friction believe that the friction coefficient of two specific solids takes constant value. However, molecular simulations revealed that the friction coefficient of nanosized asperity depends strongly on contact size and…
Frictional sliding contact in hydrodynamic environments can be found in a range of engineering applications. Accurate modeling requires an integrated numerical framework capable of resolving large relative motions, multiphase interactions,…