相关论文: Simplifying concentration-polarization of trace-io…

We investigate the mobility of nanometer-size solutes in water in a uniform external electric field. General arguments are presented to show that a closed surface cutting a volume from a polar liquid will carry an effective non-zero surface…

The current study extends previous analytical and numerical solutions of chronopotentiometric response of one-dimensional systems consisting of three layers to the more realistic two-dimensional heterogeneous ion-permselective medium. An…

An implicit Euler finite-volume scheme for a degenerate cross-diffusion system describing the ion transport through biological membranes is analyzed. The strongly coupled equations for the ion concentrations include drift terms involving…

We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…

A simple theory of ion permeation through a channel is presented, in which diffusion occurs according to Fick's law and drift according to Ohm's law, in the electric field determined by all the charges present. This theory accounts for…

Magnetic fields play a role in the dynamics of many astrophysical processes, but they are hard to detect. In a partially ionized plasma, a magnetic field works directly on the ionized medium but not on the neutral medium, which gives rise…

A nanocomposite film containing highly polarizable inclusions in a fluid background is explored when an external electric field is applied perpendicular to the planar film. For small electric fields, the induced dipole moments of the…

Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…

Narrow carbon nanotubes (CNTs) desalinate water, mimicking water channels of biological membranes, yet the physics behind selectivity, especially, the effect of the membrane embedding CNTs on water and ion transfer, is still unclear. Here,…

We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…

We consider ion transport through protein ion channels in lipid membranes and water-filled nanopores in silicon films. It is known that, due to the large ratio of dielectric constants of water and the surrounding material, an ion placed…

The interplay between disorder and transport is a problem central to the understanding of a broad range of physical processes, most notably the ability of a system to reach thermal equilibrium. Disorder and many body interactions are known…

Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…

Ion transport in porous media is present in a wealth of technologies, e.g., energy storage devices such as batteries and supercapacitors, and environmental technologies such as electrochemical carbon capture and capacitive deionization.…

We study a model nanopore sensor with which a very low concentration of analyte molecules can be detected on the basis of the selective binding of the analyte molecules to the binding sites on the pore wall. The bound analyte ions partially…

We report a molecular dynamics (MD) simulation study of reverse osmosis desalination using nanoporous monolayer graphene passivated by SiH$_2$ and Si(OH)$_2$ functional groups. A highly accurate and detailed polarizable molecular mechanics…

Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…

In contrast to simple monatomic alkali and halide ions, complex polyatomic ions like nitrate, acetate, nitrite, chlorate etc. have not been studied in any great detail. Experiments have shown that diffusion of polyatomic ions exhibits many…

One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…

Mode-coupling theory provides a unified description of the rotational and translational dynamics of polyatomic ions. These molecular ions are distinct from usual models of ion diffusion, such as K+ , Cl- etc., and also different from…