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We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…

Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…

Stretching an elastic material along one axis typically induces contraction along the transverse axes, a phenomenon known as the Poisson effect. From these strains, one can compute the specific volume, which generally either increases or,…

Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…

Successful assembly of suspended nanoscale rod-like particles depends on fundamental phenomena controlling rotational and translational diffusion. Despite the significant developments in fluidic fabrication of nanostructured materials, the…

We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of the strain modulus and direction,…

Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…

In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…

We study the differences in electrical charge transport dynamics of the conductivity enhancement of poly(3,4-ethylenedioxythiophene) (PEDOT) derivatives under geometrical confinement. The results of polymer blend poly(3,4-ethylene…

Electrochemically exfoliated graphene (e-G) thin films on Nafion$^{(R)}$ membranes exhibit a selective barrier effect against undesirable fuel crossover. The approach combines the high proton conductivity of state-of-the-art Nafion$^{(R)}$…

Stretching dynamics of polymers in microfluidics is of particular interest for polymer scientists. As a charged polymer, a polyelectrolyte can be deformed from its coiled equilibrium configuration to an extended chain by applying uniform or…

Anion-conductive polymer membranes have attracted considerable attention as solid electrolytes for alkaline fuel cells and electrolysis cells. Their hydroxide ion conductivity varies depending on factors such as the type and distribution of…

The longitudinal transport problem (the current is applied parallel to some bias magnetic field) in type-II superconductors is analyzed theoretically. Based on analytical results for simplified configurations, and relying on numerical…

High electrical conductance molecular nanowires are highly desirable components for future molecular-scale circuitry, but typically molecular wires act as tunnel barriers and their conductance decays exponentially with length. Here we…

Polymers and rod-like colloids (PaRC) adopt a favorable orientation under sufficiently strong flows. However, how the flow kinematics affect the alignment of such nanostructures according to their extensibility remains unclear. By analysing…

The attractive interactions between oppositely charged species (colloids, macromolecules etc) dispersed in water are strong, and the direct mixing of solutions containing such species generally yields to a precipitation, or to a phase…

Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…

Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…

Using Langevin dynamics simulations, we investigate the dynamics of chaperone-assisted translocation of a flexible polymer through a nanopore. We find that increasing the binding energy $\epsilon$ between the chaperone and the chain and the…

We study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory,…