Related papers: Field-driven Ion Pairing Dynamics in Concentrated …
We apply a new methodology in the force field generation (PCCP 2011, 13, 7910) to study the binary mixtures of five imidazolium-based room-temperature ionic liquids (RTILs) with acetonitrile (ACN). The investigated RTILs are composed of…
The transport properties of nanofluidic channels are usually studied under constant (DC) voltage or pressure driving. However, the frequency response under sinusoidal (AC) drivings offers rich insights into the time-dependent transport…
Spin-polarized electron transport driven by inhomogeneous magnetic dynamics is discussed in the limit of a large exchange coupling. Electron spins rigidly following the time-dependent magnetic profile experience spin-dependent fictitious…
Existing hydrodynamic models of charged fluids consider any external electric field acting on the fluid as either first order in the hydrodynamic derivative expansion and completely arbitrary or zeroth order but constrained by the fluid's…
Plasma flow and acceleration in a magnetic mirror configuration are studied using a drift-kinetic particles-in-cell model in the paraxial approximation, with an emphasis on finite temperature effects and energy transport. Energy conversion…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
The venerable theory of electrokinetic phenomena rests on the hypothesis of a dilute solution of point-like ions near a weakly charged surface, whose potential relative to the bulk is of order the thermal voltage ($kT/e \approx 25$ mV at…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
Using an approach based on Doi-Peliti field theory, we study several different Active Ising Models (AIMs), in each of which collective motion (flocking) of self-propelled particles arises from the spontaneous breaking of a discrete…
Among the distinctive structural features of lithium ionic liquids (LILs), a novel class of single-component electrolytes, the variation of the electron-withdrawing group stands out as a key factor in determining their dynamics. To…
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…
The origin of cosmic magnetic fields is widely attributed to the amplification of weak seed fields by turbulent dynamos. However, a critical understanding gap remains between the microscopic generation of these seeds and the macroscopic…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…