相关论文: Entropic modulation of divalent cation transport
Two-dimensional (2D) nanomaterials exhibit unique properties that are promising for diverse applications, including those relevant to concentration-gradient-driven transport of electrolyte solutions through porous membranes made from these…
The charge transport properties of single superconducting tin nanowires, encapsulated by multiwalled carbon nanotubes have been investigated by multi-probe measurements. The multiwalled carbon nanotube protects the tin nanowire from…
We study non-isothermal diffusive transport of a weakly-soluble two-component substance in a liquid-saturated porous medium being in contact with the reservoir of this substance. Particular attention is given to the example case of…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
We examine an electric double layer containing an antagonistic salt in an aqueous mixture, where the cations are small and hydrophilic but the anions are large and hydrophobic. In this situation, a strong coupling arises between the charge…
The motion of polymers with inhomogeneous structure through nanopores is discussed theoretically. Specifically, we consider the translocation dynamics of polymers consisting of double-stranded and single-stranded blocks. Since only the…
For single-file translocations of a charged macromolecule through a narrow pore, the crucial step of arrival of an end at the pore suffers from free energy barriers, arising from changes in intrachain electrostatic interaction, distribution…
Having smaller energy density than batteries, supercapacitors have exceptional power density and cyclability. Their energy density can be increased using ionic liquids and electrodes with sub-nanometer pores, but this tends to reduce their…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
Capacitive deionization (CDI) is a technology in which water is desalinated by ion electrosorption into the electric double layers (EDLs) of charging porous electrodes. In recent years significant advances have been made in modeling the…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
This paper studies the mechanisms of dispersion in the laminar flow through the pore space of a $3$-dimensional porous medium. We focus on pre-asymptotic transport prior to the asymptotic hydrodynamic dispersion regime, in which solute…
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS$_2$. When the pore-containing membrane is subject to uniaxial tensile…
The electrical conductivity of metallic carbon nanotubes (CNTs) quickly saturates with respect to bias voltage due to scattering from a large population of optical phonons. Decay of these dominant scatterers in pristine CNTs is too slow to…
We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
We study the kinetics of infiltration in which contaminant particles, which are suspended in a flowing carrier fluid, penetrate a porous medium. The progress of the ``invader'' particles is impeded by their trapping on active ``defender''…
High-resolution porous structures of catalyst layer (CL) with multicomponent in proton exchange membrane fuel cells are reconstructed using a reconstruction method called quartet structure generation set. Characterization analyses of…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
It has long been an aspirational goal to create artificial structures that allow fast permeation of water but reject even the smallest hydrated ions, replicating the feat achieved by nature in protein channels (e.g., aquaporins). Despite…