Related papers: Ionic exclusion phase transition in neutral and we…
The ability to induce regions of high and low ionic concentration adjacent to a permeselective membrane or nanochannel subject to an externally applied electric field (a phenomenon termed concentration-polarization) has been used for a…
We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…
A cylindrical nanopore immersed in a non-additive hard sphere binary fluid is studied by means of integral equation theories and Monte Carlo simulations. It is found that at low and intermediate values of the bulk total number density the…
We revisit the theory of ion transport in parallel-plate channels and also discuss how the wettability of a solid and the mobility of adsorbed surface charges impact the transport of ions. It is shown that depending on the ratio of the…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
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…
Besides the dominant NaCl, natural seawater/river water contains trace multivalent ions, which can provide effective screening to surface charges. Here, in both negatively and positively charged nanopores, influences from divalent ions as…
This paper studies mechanism of preconcentration of charged particles in a straight micro-channel embedded with permselective membranes, by numerically solving coupled transport equations of ions, charged particles and solvent fluid without…
We study the dynamics of ionic liquids in a thin slit pore geometry. Beginning with the classical and dynamic density functional theories for systems of charged hard spheres, an asymptotic procedure leads to a simplified model which…
We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…
Ionic current rectification (ICR) of charged conical nanopores has various applications in fields including nanofluidics, bio-sensing, and energy conversion, whose function is closely related to the dynamic response of nanopores. The…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…
The phase behavior of hard rectangular rods with length L and diameter D is studied in a narrow slit-like pore using the Parsons-Lee density functional theory. Using the restricted orientation approximation, we find strong adsorption at the…
The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
The adsorption of charged colloids (macroions) onto an oppositely charged planar substrate is investigated theoretically. Taking properly into account the finite size of the macroions, unusual behaviors are reported. It is found that the…
We study non-equilibrium analogues of surface phase transitions in a minimal model of active particles in contact with a purely repulsive potential barrier that mimics a thin porous membrane. Under conditions of bulk motility-induced phase…
Nanopores attracted a great deal of scientific interest as templates for biological sensors as well as model systems to understand transport phenomena at the nanoscale. The experimental and theoretical analysis of nanopores has been so far…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…