相关论文: Bridging the gap between mesoscopic and molecular …

We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable…

The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…

The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…

The methods of non-equilibrium thermodynamics of systems with an interface have been applied to the study of transport processes in semiconductor junctions. A complete phenomenological model for drift-diffusion processes in a junction has…

Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…

The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics of contact lines is assumed overdamped and dominated by…

The instabilities of fluid interfaces represent both a limitation and an opportunity for the fabrication of small-scale devices. Just as non-uniform capillary pressures can destroy micro-electrical mechanical systems (MEMS), so they can…

Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…

Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…

Many vesicles have a spherical resting shape and exposure to fluid flows induces an exchange between sub-optical area and visible (systematic) deformation, while the total area is conserved. The dynamics which controls the exchange between…

Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing in particular the importance of interfaces that emerge in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of…

Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…

Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science it remains unclear…

The ``no-slip'' boundary condition, i.e., zero fluid velocity relative to the solid at the fluid-solid interface, has been very successful in describing many macroscopic flows. A problem of principle arises when the no-slip boundary…

The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…

Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular…

We present a model which describes coherent and incoherent processes in continuous-variable atom-light interfaces. We assume Gaussian states for light and atoms and formulate the system dynamics in terms of first and second moments of the…

I describe a concrete and efficient real-space renormalization approach that provides a unifying perspective on interface states in a wide class of Hermitian and non-Hermitian models, irrespective of whether they obey a traditional…

Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…

We study microlocally the transmission problem at the interface between an isotropic linear elastic solid and a linear inviscid fluid. We set up a system of evolution equations describing the particle displacement and velocity in the solid,…