Related papers: Accurate multiscale simulation of frictional inter…
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,…
Atomistic simulations are powerful tools for investigating tribological phenomena at a fundamental level; however, simulating a tribological system remains challenging due to the multiscale nature of frictional processes. Recently, we…
We have developed a Green-Kubo relation that enables accurate calculations of friction at solid-liquid interfaces directly from equilibrium molecular dynamics (MD) simulations and that provides a pathway to bypass the time-scale limitations…
Diamond-based coatings are employed in several technological applications, for their outstanding mechanical properties, biocompatibility, and chemical stability. Of significant relevance is the interface with silicon oxide, where phenomena…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
Tribological phenomena are governed by combined effects of material properties, topology and surface-chemistry. We study the interplay of multiscale surface structures with molecular-scale interactions towards interpreting static frictional…
An overview of computer simulations of tribology is presented. The chapter begins with a brief overview of simulation techniques and the special requirements for simulations of tribological processes. Then simple one-dimensional models of…
Friction is ubiquitous in daily life, from nanoscale machines to large engineering components. By probing the intricate interplay between system parameters and frictional behavior, scientists seek to unveil the underlying mechanisms that…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
We analyze the friction force exerted on a small probe particle sliding over an atomic-scale surface by means of a Green-Kubo relation and classical Molecular Dynamics simulations. We find that, on the atomic scale, the friction tensor can…
Nanoscaled friction is a fundamental tribological phenomenon with complex behavior of its dynamical force. Here, we utilize the Prandtl-Tomlinson framework to investigate systematically the different means of control of the frictional force…
Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
The tribology between surfaces can have a profound impact on the response of a mechanical system, such as how granular particles are driven to flow. In this work, we perform experiments that time-resolve the tangential and normal components…
Brownian dynamics of colloidal particles on complex surfaces has found important applications in diverse physical, chemical and biological processes. However, current Brownian dynamics simulation algorithms mostly work for relatively simple…
For three-dimensional mono-layer molecularly thin-film lubrication, it is found that elasticity of the substrate affects tribological behaviors of a thin fluid film confined by two solid substrates.To account for the elastic effects, a…
Molecular Dynamics - Green's Functions Reaction Dynamics (MD-GFRD) is a multiscale simulation method for particle dynamics or particle-based reaction-diffusion dynamics that is suited for systems involving low particle densities. Particles…
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…
A macroscopically nominal flat surface is rough at the nanoscale level and consists of nanoasperities. Therefore, the frictional properties of the macroscale-level rough surface are determined by the mechanical behaviors of nanoasperity…