相关论文: Non-equilibrium molecular dynamics of steady-state…

In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…

We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…

Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…

The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…

We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…

Two-dimensional (2D) nanomaterials exhibit unique properties that are promising for diverse applications, including those relevant to concentration-gradient-driven transport of electrolyte solutions through porous membranes made from these…

We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…

In this paper, we explore various forms of osmotic transport in the regime of high solute concentration. We consider both the osmosis across membranes and diffusio-osmosis at solid interfaces, driven by solute concentration gradients. We…

Temperature gradients represent energy sources that can be harvested to generate steady reaction or transport fluxes. Technological developments could lead to the transfer of free energy from heat sources and sinks to chemical systems for…

In the popular solution-diffusion picture, the membrane permeability is defined as the product of the partition ratio and the diffusivity of penetrating solutes inside the membrane in the linear response regime, i.e., in equilibrium.…

Direct numerical simulation of microscale fluid--structure interactions in multicomponent and multiphase flows requires methods that can represent moving boundaries together with fields constrained to evolving interfaces. Diffuse-domain…

We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…

Size-dependence of energy transport and the effects of reduced dimensionality on transport coefficients are of key importance for understanding nonequilibrium properties of matter on the nanoscale. Here, we perform nonequilibrium and…

We develop an analytical theoretical model for non-linear hydrodynamic magnetotransport of two-dimensional (2D) electron fluid with strong pair correlations in the electron dynamics. Within classical kinetics of 2D electrons, such…

We present a series of three-dimensional discrete Boltzmann (DB) models for compressible flows in and out of equilibrium. The key formulating technique is the construction of discrete equilibrium distribution function through inversely…

Non-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model linking these dynamics to neuromorphic…

The shift in water security demands improvements in alternative solutions such as saltwater desalination. One of the most efficient technologies in this scope is the reverse osmosis systems, a technology based on a membrane separation…

The dynamics of viscous thin-film particle-laden flows down inclined surfaces are commonly modeled with one of two approaches: a diffusive flux model or a suspension balance model. The diffusive flux model assumes that the particles migrate…

We construct a coarse-grained effective two-dimensional (2d) hydrodynamic theory as a theoretical model for a coupled system of a fluid membrane and a thin layer of a polar active fluid in its ordered state that is anchored to the membrane.…

Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…