Related papers: Some challenges of diffused interfaces in implicit…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
In this work we analyze two classes of Density-Estimation techniques which can be used to consistently couple different kinetic models of the plasma-material interface, intended as the region of plasma immediately interacting with the first…
In this work, a mathematical model based on interface energy is proposed within the framework of surface continuum mechanics to study the dynamics of encapsulated bubbles. The interface model naturally induces a residual stress field into…
Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…
The nonequilibrium process in dislocation dynamics and its relaxation to the metastable transition profile is crucial for understanding the plastic deformation caused by line defects in materials. In this paper, we consider the full…
The numerical approximation of non-isothermal liquid-vapor flow within the compressible regime is a difficult task because complex physical effects at the phase interfaces can govern the global flow behavior. We present a sharp interface…
We utilize a multiscale modeling framework to study the effect of shape, size and ligand composition on the efficacy of binding of a ligand-coated-particle to a substrate functionalized with the target receptors. First, we show how…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
Attaining accurate average structural properties in a molecular simulation should be considered a prerequisite if one aims to elicit meaningful insights into a system's behavior. For charged surfaces in contact with an electrolyte solution,…
This work outlines a new multi-physics-compatible immersed rigid body method for Eulerian finite-volume simulations. To achieve this, rigid bodies are represented as a diffuse scalar field and an interface seeding method is employed to…
Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to determine the solvent-solute interface, and the solvent…
We study numerically the roughening properties of an interface in a two-dimensional Ising model with either random bonds or random fields, which are representative of universality classes where disorder acts only on the interface or also…
We consider a moving interface that is coupled to an elliptic equation in a heterogeneous medium. The problem is motivated by the study of displacive solid-solid phase transformations. We show that a nearly flat interface is given by the…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
This work focuses on the interfacial dynamics with interfacial mass flux in the presence of acceleration and surface tension. We employ the general matrix method to find the fundamental solutions for the linearized boundary value problem…
We consider the plasma-vacuum interface problem in a horizontally periodic slab impressed by a uniform non-horizontal magnetic field. The lower plasma region is governed by the incompressible inviscid and resistive MHD, the upper vacuum…
Effects of scale coupling between mesoscopic slowly-varying envelopes of liquid-solid profile and the underlying microscopic crystalline structure are studied in the phase-field-crystal (PFC) model. Such scale coupling leads to nonadiabatic…
Surface sensitive synchrotron x-ray scattering studies were performed to obtain the distribution of monovalent ions next to a highly charged interface. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…