相关论文: An Energy-Based Interface Detection Method for Pha…

The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…

Classical continuum-based liquid vapour phase-change models typically assume continuity of temperature at phase interfaces along with a relation which describes the rate of evaporation at the interface (Hertz-Knudsen-Schrage, for example).…

This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…

Self-encapsulated droplets floating at an oil--air interface undergo striking shape changes during evaporation, including flattening and localized loss of membrane tension leading to crumpling and wrinkling. Here we combine experiments,…

The energy-based dual-phase dynamics identification (EDDI) method is a new data-driven technique for the discovery of equations of motion (EOMs) of strongly nonlinear single-degree-of-freedom (SDOF) oscillators. This research uses the EDDI…

We investigate the liquid-vapor interface of the restricted primitive model for an ionic fluid using a density functional approach. The applied theory includes the electrostatic contribution to the free energy functional arising from the…

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…

Multiphase, compressible and viscous flows are of crucial importance in a wide range of scientific and engineering problems. Despite the large effort paid in the last decades to develop accurate and efficient numerical techniques to address…

It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating…

We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…

Based on a microscopic density functional theory we calculate the internal structure of the three-phase contact line between liquid, vapor, and a confining wall as well as the morphology of liquid wetting films on a substrate exhibiting a…

To facilitate the transition of quantum effects from the controlled laboratory environment to practical real-world applications, there is a pressing need for scalable platforms. One promising strategy involves integrating thermal vapors…

We consider a simple model consisting of particles with four bonding sites ("patches"), two of type A and two of type B, on the square lattice, and investigate its global phase behavior by simulations and theory. We set the interaction…

The drying of hydrophobic cavities is believed to play an important role in biophysical phenomena such as the folding of globular proteins, the opening and closing of ligand-gated ion channels, and ligand binding to hydrophobic pockets. We…

The structure of a simple liquid may be characterised in terms of ground state clusters of small numbers of atoms of that same liquid. Here we use this sensitive structural probe to consider the effect of a liquid-vapour interface upon the…

Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…

In this paper we use molecular dynamics (MD) to answer a classical question: how does the surface tension on a liquid/gas interface appear? After defining surface tension from the first principles and performing several consistency checks,…

A decade ago, two-dimensional microscopic flow visualization proved the theoretically predicted existence of electroconvection roles as well as their decisive role in destabilizing the concentration polarization layer at ion-selective…

The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…

In this paper, a thermal-dynamical consistent model for mass transfer across permeable moving interfaces is proposed by using the energy variation method. We consider a restricted diffusion problem where the flux across the interface…