Related papers: Simulational nanoengineering: Molecular dynamics i…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
Self-propelling active matter relies on the conversion of energy from the undirected, nanoscopic scale to directed, macroscopic motion. One of the challenges in the design of synthetic active matter lies in the control of dynamic states, or…
We develop a numerical model that reproduces the thermal equilibrium and the spin transfer mechanisms in magnetic nanomaterials. We analyze the coherent two-particle spin exchange interaction and the electron-electron collisions. Our study…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
With the help of a two-dimensional model we study rolling lubrication by circular (2D fullerenes) molecules for a wide range of parameters. The conditions under which microscopic rolling friction may be effective are identified and related…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
We study two different models of optomechanical systems where a temperature gradient between two radiation baths is exploited for inducing self-sustained coherent oscillations of a mechanical resonator. Viewed from a thermodynamic…
This article proposes a new way to construct computationally efficient `wrappers' around fine scale, microscopic, detailed descriptions of dynamical systems, such as molecular dynamics, to make predictions at the macroscale `continuum'…
Depending on its adsorption conformation on the Au(111) surface, a zwitterionic single-molecule machine works in two different ways under bias voltage pulses. It is a unidirectional rotor while anchored on the surface. It is a fast-drivable…
Bubble nucleation in liquid confined in nanochannel is studied using molecular dynamics simulations and compared against nucleation in the liquid over smooth (i.e. without confinement). Nucleation is achieved by heating part of a surface to…
Models for the microstructure evolution during hot rolling are reviewed. The basic macroscopic phenomena related to recrystallization are summarized. Constitutive models based on semi empirical equations are compared to more sophisticated…
The paper describes a neural approach for modelling and control of a turbocharged Diesel engine. A neural model, whose structure is mainly based on some physical equations describing the engine behaviour, is built for the rotation speed and…
Despite significant fluctuation under thermal noise, biological machines in cells perform their tasks with exquisite precision. Using molecular simulation of a coarse-grained model and theoretical arguments we envisaged how kinesin, a…
We simulate the dynamics of a quantum dot coupled to the single resonating mode of a metal nano-particle. Systems like this are known as metamolecules. In this study, we consider a time-dependent driving field acting onto the metamolecule.…
We construct a simple thermodynamic model to describe the melting of a supported metal nanoparticle with a spherically curved free surface both with and without surface melting. We use the model to investigate the results of recent…
We present our ongoing work aimed at accelerating a particle-resolved direct numerical simulation model designed to study aerosol-cloud-turbulence interactions. The dynamical model consists of two main components - a set of fluid dynamics…
The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a carbon nanochannel is simulated by embedding the fluid particles in a uniform…
Quantifying energy flows at nanometer scales promises to guide future research in a variety of disciplines, from microscopic control and manipulation, to autonomously operating molecular machines. A general understanding of the…
In liquid-fueled combustion systems, optimization of the fuel atomization process is critical to reducing fuel consumption and lowering pollutant emissions. Accurate and efficient computational modeling of liquid atomization can open the…
Molecular machines are stochastic systems that catalyze the energetic processes keeping living cells alive and structured. Inspired by the examples of F1-ATP synthase and the bacterial flagellum, we present a minimal model of an externally…