Related papers: Diffusion Limitations and Translocation Barriers i…
We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…
We explore the dependence of electrical transport in a graphene field effect transistor (GraFET) on the flow of the liquid within the immediate vicinity of that transistor. We find large and reproducible shifts in the charge neutrality…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum disulfide (MoS$_2$) membranes subject to varying tensile…
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across…
We present theory for ion and water transport through reverse osmosis membranes based on a Maxwell-Stefan framework combined with hydrodynamic theory for the reduced motion of particles in thin pores. We include all driving forces and…
Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We show that in the presence of suspended water-immersed…
An ability to precisely regulate the quantity and location of molecular flux is of value in applications such as nanoscale 3D printing, catalysis, and sensor design. Barrier materials containing pores with molecular dimensions have…
We investigate the influence of varying confinement on the dynamics of polymer translocation through a cone shaped channel. For this, a linear polymer chain is modeled by a self voiding walks (SAWs) on a square lattice. The cis-side of a…
We present a numerical study of nonlinear electrokinetic transport in porous media, focusing on the role of heterogeneity in a porous microstructure on ion concentration polarization and over-limiting current. For simplicity, the porous…
The transport of individual entities through interconnected structures is a process of practical relevance both in biology and technology. Examples are given by diffusive dynamics of molecules in porous structures. In soft environments,…
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their…
The ability of energy carriers to move between atoms and molecules underlies biochemical and material function. Understanding and controlling energy flow, however, requires observing it on ultrasmall and ultrafast spatiotemporal scales,…
Friction forces are conventionally modeled via semiclassical theories that associate energy dissipation with newtonian motion on corrugated interface potentials. This consolidated approach is challenged at the nanoscale by observation of…
The field of nanofluidics has shown considerable progress over the past decade thanks to key instrumental advances, leading to the discovery of a number of exotic transport phenomena for fluids and ions under extreme confinement. Recently,…
Resizable elastomeric nanopores have been used to measure pulses of ionic current caused by carboxylated polystyrene spheres of diameter 200 nm and 800 nm. The nanopores represent a novel technology which enables nanoscale resizing of a…
Ion flow in charged nanopores is strongly influenced by the ratio of the Debye length to the pore radius. We investigate the asymptotic behaviour of solutions to the Poisson-Nernst-Planck (PNP) system in narrow pore like geometries and…
The peculiar nature of electron scattering in graphene is among many exciting theoretical predictions for the physical properties of this material. To investigate electron scattering properties in a graphene plane, we have created a…
While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior…