Related papers: Molecular Dynamics Simulation of Coherent Interfac…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
The combined influence of disorder and interactions on the transport properties of electrons in one dimension is investigated. The numerical simulations are carried out by means of the Hartree-Fock-based diagonalization (HFD), a very…
Entropically driven fluid-solid transitions in monodisperse, purely repulsive hard spheres (MPRHS) are well established in theory, simulation, and experiment for atomic and colloidal systems. For MPRHS, however, coexistence is usually…
Molecular orientation fluctuations in ferroelectric smectic liquid crystals produce space charges, due to the divergence of the spontaneous polarization. These space charges interact with mobile ions, so that one must consider the coupled…
Ion transport in porous media is present in a wealth of technologies, e.g., energy storage devices such as batteries and supercapacitors, and environmental technologies such as electrochemical carbon capture and capacitive deionization.…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
In this article we propose two novel 3D finite element models, denoted method A and B, for electron and hole Drift-Diffusion (DD) current densities. Method A is based on a primal-mixed formulation of the DD model as a function of the…
The simulation of fracture using continuum ductile damage models attains a pathological discretization dependence caused by strain localization, after loss of ellipticity of the problem, in regions whose size is connected to the spatial…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
We study a system of interacting particles in a periodically moving external potential, within the simplest possible description of paradigmatic symmetric exclusion process on a ring. The model describes diffusion of hardcore particles…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak interaction with water and organic compounds remain poorly…
Understanding the interface dynamics in non-equilibrium quantum systems remains a challenge. We study the interface dynamics of strongly coupled immiscible binary superfluids by using holographic duality. The full nonlinear evolution of the…
Phase separation driven by nonequilibrium fluctuations is a hallmark of both living and synthetic active matter. Unlike equilibrium systems, where ordered states arise from the minimization of free energy, active systems are fueled by a…
We analyse a multi-phase field model for an epithelial monolayer with pairwise adhesions between neighbouring cells following an Ornstein-Uhlenbeck process, representing the stochastic turnover of junctional molecular motors. These…
The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples…
Ion transport is a fundamental process in many physical, chemical, and biological phenomena, and especially in electrochemical energy conversion and storage. Despite its immense importance, demonstrations of label-free, spatially and…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…