Related papers: Time-local stochastic equation of motion for solid…
We have studied the general aspects of the dynamics of an ion trapped in an ideal multipolar radiofrequency trap while interacting with a dense cold atomic gas. In particular, we have explored the dynamical stability, the energy relaxation…
Using a nonperturbative classical model for ionic motion through one-dimensional (1D) solids, we explore how thermal lattice vibrations affect ionic transport properties. Based on analytic and numerical calculations, we find that the mean…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Relativistic molecular dynamics are described in ultra-high temperature and MeV energy behaviors. In strongly-coupled systems, the Coulomb electrostatic field is collected in the infinite space, and the electromagnetic fields are added in…
Ionic conductivity in solid electrolytes is commonly expected to exhibit Arrhenius dependence on temperature, determined by a well-defined activation energy. Consequently, a standard approach involves calculating this energy using…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
We numerically demonstrate heat rectification for linear chains of ions in trap lattices with graded trapping frequencies, in contact with thermal baths implemented by optical molasses. To calculate the local temperatures and heat currents…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an…
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in…
We employ the SMASH transport model to provide event-by-event initial conditions for the energy-momentum tensor and conserved charge currents in hydrodynamic simulations of relativistic heavy-ion collisions. We study the fluctuations and…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
Exact mechanisms of thermal conductivity in liquids are not well understood, despite rich research history. A vibrational model of energy transfer in dense simple liquids with soft pairwise interactions seems adequate to partially fill this…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
The study of interactions between simultaneously trapped cold ions and atoms has emerged as a new research direction in recent years. The development of ion-atom hybrid experiments has paved the way for investigating elastic, inelastic and…
We use an adiabatic approximation in terms of instantaneous resonances to study the steady-state and time-dependent transport properties of interacting electrons in biased resonant tunneling heterostructures. This approach leads, in a…