Related papers: Modeling Solution Drying by Moving a Liquid-Vapor …
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
We propose an accurate and energy-stable parametric finite element method for solving the sharp-interface continuum model of solid-state dewetting in three-dimensional space. The model describes the motion of the film\slash vapor interface…
Molecular dynamics simulations of miscible and partially miscible binary Lennard--Jones mixtures are used to study the dynamics and thermodynamics of vapor condensation onto a non-volatile liquid drop in the canonical ensemble. When the…
We propose a generic model for thin films and shallow drops of a polar active liquid that have a free surface and are in contact with a solid substrate. The model couples evolution equations for the film height and the local polarization…
We employ a three-dimensional molecular dynamics to simulate translocation of a polymer through a nanopore driven by an external force. The translocation is investigated for different three pore diameter and two different external forces.…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
In solution-processing of thin films, the material layer is deposited from a solution composed of several solutes and solvents. The final morphology and hence the properties of the film often depend on the time needed for the evaporation of…
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…
We propose a sharp-interface model for solid-state dewetting of thin films with wetting potential, where the wetting effect is incorporated through a thickness-dependent surface energy. The model is governed by surface diffusion together…
Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to,…
Colloidal particles or nanoparticles, with equal affinity for two fluids, are known to adsorb irreversibly to the fluid-fluid interface. We present large-scale computer simulations of the demixing of a binary solvent containing such…
We derive a continuum sharp-interface model for moving contact lines with soluble surfactants in a thermodynamically consistent framework. The model consists of the isothermal two-phase incompressible Navier-Stokes equations for the fluid…
The transport of polymers with folded configurations across membrane pores is investigated theoretically by analyzing simple discrete stochastic models. The translocation dynamics is viewed as a sequence of two events: motion of the folded…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
We present a multiscale approach to the modeling of polymer dynamics in the presence of a fluid solvent. The approach combines Langevin Molecular Dynamics (MD) techniques with a mesoscopic Lattice-Boltzmann (LB) method for the solvent…
We investigate experimentally the drying of a small volume of perfectly wetting liquid on two crossed fibers. We characterize the drying dynamics for the three liquid morphologies that are encountered in this geometry: drop, column and a…
This paper presents a method for modelling interfacial mass transfer in Interface Capturing simulations of two-phase flow with phase change. The model enables mechanistic prediction of the local rate of phase change at the vapour-liquid…
The spreading of polymer droplets is studied using molecular dynamics simulations. To study the dynamics of both the precursor foot and the bulk droplet, large drops of ~200,000 monomers are simulated using a bead-spring model for polymers…
Many-body dissipative particle dynamics is constructed to exhibit vapour-liquid coexistence, with a sharp interface, and a vapour phase of vanishingly small density. In this form, the model is an unusual example of a soft-sphere liquid with…
Separation and transportation of small particles are important processes in various applications such as the food and pharmaceutical industries. Although mechanical, chemical or electrical methods can provide possible solutions, operational…