相关论文: Bridging the gap between mesoscopic and molecular …
A general adsorption model is developed to describe the interactions between near-wall fluid molecules and solid surface. This model serves as a framework for the theoretical modelling of the boundary slip phenomena. Based on this…
We review recent theoretical advances on controlling the fluid-fluid phase transition with electric fields. Using a mean-field approach, we compare the effects of uniform versus non-uniform electric fields, and show how non-uniform fields…
The flow of two macroscopically immiscible, viscous, incompressible fluids with unmatched densities is studied, where a transfer of mass between the constituents by phase transition is taken into account. To this end, two…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
The injection of liquid fuel at supercritical pressures is a relevant topic in combustion, but usually overlooked. In the past, the wrong assumption whereby the liquid experiments a fast transition to a supercritical state was made, thus…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
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…
We present a theory for the kinetics of surfactant adsorption at the interface between an aqueous solution and another fluid (air, oil) phase. The model relies on a free-energy formulation. It describes both the diffusive transport of…
The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
We discovered an out-of-equilibrium transition in the ideal gas between two walls, divided by an inner, adiabatic, movable wall. The system is driven out-of-equilibrium by supplying energy directly into the volume of the gas. At critical…
A model for the formation of cavitation nuclei in liquids has recently been presented with basis in interfacial liquid tension at non-planar solid surfaces of concave form. In the present paper investigations of water-solid interfaces by…
Gravity-driven flows of granular matter are involved in a wide variety of situations, ranging from industrial processes to geophysical phenomena, such as avalanches or landslides. These flows are characterized by the coexistence of solid…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
We study the dynamics of weakly deformed interfaces separating two stable phases, starting from the fluctuating hydrodynamics of the phase-separating fields. Using a well-chosen definition for the interface and the dynamical-action…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…