相关论文: Challenges in modelling diffusiophoretic transport

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…

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 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…

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…

We analyse the self-diffusiophoresis of a spherical particle animated by a nonuniform chemical reaction at its boundary. We consider two models of solute absorption, one with a specified distribution of interfacial solute flux, and one…

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…

Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics…

Numerical simulations of cardiovascular mass transport pose significant challenges due to the wide range of P\'eclet numbers and backflow at Neumann boundaries. In this paper we present and discuss several numerical tools to address these…

Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…

We present a numerical method to deal efficiently with large numbers of particles in incompressible fluids. The interactions between particles and fluid are taken into account by a physically motivated ansatz based on locally defined drag…

We introduce a mesoscale method for simulating hydrodynamic transport and self assembly of inhomogeneous polymer melts in pressure driven and drag induced flows. This method extends dynamic self consistent field theory (DSCFT) into the…

The asymptotics of a singularly perturbed problem is constructed. describing the transport of a polydisperse impurity in the atmosphere, taking into account the processes of precipitation and wind pick-up, as well as the processes of…

The aim of this paper is to discuss the appropriate modelling of in- and outflow boundary conditions for nonlinear drift-diffusion models for the transport of particles including size exclusion and their effect on the behaviour of…

Recent years have seen tremendous progress in the theoretical understanding of quantum systems driven dissipatively by coupling them to different baths at their edges. This was possible because of the concurrent advances in the models used…

Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…

We present a collision model for phase-resolved Direct Numerical Simulations of sediment transport that couple the fluid and particles by the Immersed Boundary Method. Typically, a contact model for these types of simulations comprises a…

The present article proposes a diffuse interface model for compressible multicomponent flows with transport phenomena of mass, momentum and energy (i.e., mass diffusion, viscous dissipation and heat conduction). The model is reduced from…

This work presents a unified numerical framework for simulating incompressible flows within the coupled fluid-porous-medium system and involving heat and solute transport and phase-changing process. A complete set of governing equations is…

In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using…

We present a review of nonequilibrium phase transitions in mass-transport models with kinetic processes like fragmentation, diffusion, aggregation, etc. These models have been used extensively to study a wide range of physical problems. We…