Modeling and simulation of electrostatically gated nanochannels

Abstract

Today, despite the growing interest in nanofluidics, the descriptions of the many complex physical phenomena occurring at this scale remain scattered in the literature. Due to the additional complexity encountered when considering electrostatic nanofluidic gating, it is important to regroup several relevant theories and discuss them with regard to this application. In this work, we present a theoretical study of electrostatically gated phenomena and propose a model for the electrostatic gating of ion and molecular transport in nanochannels. In addition to the classical electrokinetic equations, that are reviewed in this work, several relevant phenomena are considered and combined to describe gating effects on nanofluidic properties more accurately. Dynamic surface charging is accounted for and is shown to be an essential element for electrostatic gating. The autoprotolysis of water is also considered to allow for accurate computing of the surface charge. Modifications of the Nernst–Planck equations are considered for more accurate computing of the concentration profiles at higher surface potentials by accounting for ion crowding near charge walls. The sensitivity of several parameters to the electric field and ion crowding is also studied. Each of these models is described separately before their implementation in a finite element model. The model is verified against previous experimental work. Finally, the model is used to simulate the tuning of the ionic current through the nanochannel via electrostatic gating. The influence of the additional models on these results is discussed. Guidelines for potentially better gating efficiencies are finally proposed.