Related papers: Entropic modulation of divalent cation transport
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…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
We study a reaction-diffusion model posed on two distinct spatial scales that accounts for diffusion, aggregation, fragmentation, and deposition of populations of colloidal particles within a porous material. In this model, the macroscopic…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
We characterize the role of electrostatic fluctuations on the charge selectivity of cylindrical nanopores confining electrolyte mixtures. To this end, we develop an extended one-loop theory that can account for correlation effects induced…
We show that transport in the presence of entropic barriers exhibits peculiar characteristics which makes it distinctly different from that occurring through energy barriers. The constrained dynamics yields a scaling regime for the particle…
Salt precipitation during CO2 injection into saline aquifers obstructs flow-controlling pore throats and reduces permeability, yet reactive transport models assume salt forms dispersed, non-porous crystals with minimal flow impact. We…
In the recent experiments [Chmiola et al, Science 313, 1760 (2006); Largeot et al, J. Am. Chem. Soc. 130, 2730 (2008)] an anomalous increase of the capacitance with a decrease of the pore size of a carbon-based porous electric double-layer…
The Angstrom-scale transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO) membrane, FT-30, using non-equilibrium molecular dynamics…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
The transport of polymers with folded configurations across membrane pores is investigated theoretically by analyzing simple discrete stochastic models. The translocation dynamics is viewed as a sequence of two events: motion of the folded…
Transition-metal dichalcogenides (TMDs) are layered compounds that support many electronic phases, including various charge density waves, superconducting, and Mott insulating states. Their intercalation with magnetic ions introduces…
Porous sediments in geological systems are exposed to stress by the above-laying mass and consequent compaction, which may be significantly nonuniform across the massif. We derive scaling laws for the compaction of sediments of similar…
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…
We investigate the dielectrophoretic motion of charge-neutral, polarizable nanocolloids through molecular dynamics simulations. Comparison to analytical results derived for continuum systems shows that the discrete charge distributions on…
Supercapacitors have been attracting significant attention as promising energy storage devices. However, the voltage window limitation associated with electrolyte solutions has hindered the improvement of their capacitance. To address this…
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…