Related papers: Accurate multiscale simulation of frictional inter…
Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
We analyze theoretically the effect of friction on quartz crystal microbalance (QCM) measurements that probe soft (viscoelastic) films and biomolecular layers adsorbed from aqueous solutions. While water provides a natural environment for…
The presence of surface defects (roughness, surface imperfections, profiles, etc.) in a contact inevitably leads to the modification of its local properties, such as the coefficient of friction. In railway wheelsets, this surface condition…
We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force (PMF) obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in…
Accurately predicting friction in sliding interfaces that contain third body wear particles is critical for engineering applications such as sliding movement in pistons, bearings, or metal forming. We present a hierarchical multiscale…
The friction and adhesion between elastic bodies are strongly influenced by the roughness of the surfaces in contact. Here we develop a multiscale molecular dynamics approach to contact mechanics, which can be used also when the surfaces…
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…
Near-boundary Brownian motion is a classic hydrodynamic problem of great importance in a variety of fields, from biophysics to micro-/nanofluidics. However, due to challenges in experimental measurements of near-boundary dynamics, the…
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…
Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh…
Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Discrete quantum feedback control consists of a managed dynamics according to the information acquired by a previous measurement. Energy fluctuations along such dynamics satisfy generalized fluctuation relations, which are useful tools to…
Simulations of macromolecular diffusion and adsorption in confined environments can offer valuable mechanistic insights into numerous biophysical processes. In order to model solutes at atomic detail on relevant time scales, Brownian…
The mechanisms underlying chemifriction, i.e. the contribution of interfacial bonding to friction in defected twisted graphene interfaces are revealed using fully atomistic machine-learning molecular dynamics simulations. This involves…
In order to examine the influence of system dynamics on sliding friction, we introduce the so-called micro-walking machine. This model consists of a rigid body with a number of elastic contact spots that is pulled by a constantly moving…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with…