Electroosmosis in nanopores: Computational methods and technological applications

Abstract

Electroosmosis is a fascinating effect where liquid motion is induced by an applied electric field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling between liquid mass transport and external electric field. In nanofluidic technologies, where surfaces play an exacerbated role, electroosmosis is thus of primary importance. Its consequences on the transport properties in biological and synthetic nanopores are subtle and intricate. Thorough understanding is therefore challenging yet crucial to fully assess the mechanisms at play. Here, we review recent progress on computational techniques for the analysis of electroosmosis and discuss technological applications, in particular for sensing devices.

An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations

“…Also, miscellaneous ensemble techniques for NEMD simulations have been opted before, as shown by the available literature. 15,42,[60][61][62][63][64] However, the selection of the present NEMD simulation model was based on our previous study used to test the permeation ability of nanoporous graphene membranes. 52 The simulation results might be sensitive in selecting the NEMD model and the applied ensemble techniques, which need to be explored by further simulation studies.…”

EH-DPD: a Dissipative Particle Dynamics approach to Electro-Hydrodynamics

“…Such coupling has relevant effects in microfluidics, allowing manipulation of fluids or dispersed particles using electrical stimuli [2]. A specific range of applications in which electrohydrodynamic effects are of crucial importance are nanopore systems [3,4]. When a fluid containing ions is located in a confined region as a nanopore, a non uniform distribution of ions may arise in a region whose size depends on the ionic concentration in the bulk, the so-called Debye layer [1].…”

“…For this reason, an extensively used technique to simulate nanopores is all-atoms Molecular Dynamics (MD) [14,20,23] that naturally includes all the relevant effects. For systems out of the typical length and time scales accessible to Molecular Dynamics, mesoscale models which reduce the degrees of freedom while properly modeling the thermal fluctuations of the system are needed, for a review on computational methods to study electrohydrodynamics at the nanoscale, see, among others [4,24].…”