相关论文: Transport-limited water splitting at ion-selective…
We present a theory for the kinetics of surfactant adsorption at the interface between an aqueous solution and another fluid (air, oil) phase. The model relies on a free-energy formulation. It describes both the diffusive transport of…
In a circular channel passing over-limiting current (faster than diffusion), transient vortices of bulk electroconvection are observed in salt-depleted region within the horizontal plane. The spatiotemporal evolution of the salt…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
The mechanism behind the high throughput rate in K$^{+}$ channels is still an open problem. Recent simulations have shown that the passage of potassium through the K$^{+}$ channel core, the so-called selectivity filter (SF), is water-free…
We report on a novel and flexible experiment to investigate the non-equilibrium melting behaviour of model crystals made from charged colloidal spheres. In a slit geometry polycrystalline material formed in a low salt region is driven by…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
We review a new theoretical approach to the kinetics of surfactant adsorption at fluid-fluid interfaces. It yields a more complete description of the kinetics both in the aqueous solution and at the interface, deriving all equations from a…
A gradient of a single salt in a solution generates an electric field, but not a current. Recent theoretical work by one of us [Phys. Rev. Lett. 24, 248004 (2020)] showed that the Nernst-Planck equations imply that crossed gradients of two…
We revisit the classical problem of flow of electrolyte solutions through charged capillary nanopores or nanotubes as described by the capillary pore model (also called "space charge" theory). This theory assumes very long and thin pores…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
The experimentally observed swelling and collapse response of weakly charged polymers to the addition of specific salts displays quite convoluted behavior that is not easy to categorize. Here we use a minimalistic implicit solvent /…
Ion transport is an essential operation in some models of quantum information processing, where fast ion shuttling with minimal motional excitation is necessary for efficient, high-fidelity quantum logic. While fast and cold ion shuttling…
We extract local current distributions from interatomic currents calculated using a fully relativistic quantum mechanical scattering formalism by interpolation onto a three-dimensional grid. The method is illustrated with calculations for…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
Osmotic transport in nanoconfined aqueous electrolytes provides new venues for water desalination and "blue energy" harvesting; the osmotic response of nanofluidic systems is controlled by the interfacial structure of water and electrolyte…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
In this paper we find an analytical solution of the equilibrium ion distribution for a toroidal model of a ionic channel, using the Perfect Screening Theorem (PST). The ions are charged hard spheres, and are treated using a variational Mean…
Theoretical calculations of the conductivity of sodium nitrate in water are presented and compared with experimental measurements. The method of direct correlation force in the framework of the interionic theory is used for the calculation…