相关论文: Direct calculation of the ionic mobility in superi…

Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…

Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…

A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…

A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…

We propose a numerical method to simulate electrohydrodynamic phenomena in charged colloidal dispersions. This method enables us to compute the time evolutions of colloidal particles, ions, and host fluids simultaneously by solving Newton,…

We offer a metal model suitable for the description of fast electrophysical processes in conductors under influence of powerful electronic and laser radiation of femto- and picosecond duration, and also high-voltage electromagnetic pulses…

We present a method for investigating the steady-state transport properties of one-dimensional correlated quantum systems. Using a procedure based on our analysis of finite-size effects in a related classical model (LC line) we show that…

A new analysis and new Molecular Dynamics (MD) simulations of the measurements of the mobility $\mu_{i}$ of O$_{2}^{-} $ ions in dense supercritical Ar gas are reported. $\mu_{i}$ shows a marked dependence on the distance from the critical…

This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…

We present a study of the collisional relaxation of ion velocities in a strongly coupled, ultracold neutral plasma on short timescales compared to the inverse collision rate. Non-exponential decay towards equilibrium for the average…

Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…

We present a quantitative analysis of the steady state electronic transport in a resistive switching device. The device is composed of a thin film of Ag$_{2}$S (solid electrolyte) contacted by a Pt nano-contact acting as ion-blocking…

Transport of water through ion-exchange membranes is of importance both for electrodialysis (ED) and reverse electrodialysis (RED). In this work, we extend our previous theory [J. Membrane Sci., 510, (2016) 370-381] and include water…

The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…

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,…

Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…

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…

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…

The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…

The dynamics of electrons in the presence of a positive ion is considered for conditions of weak electron-electron couping but strong electron-ion coupling. The equilibrium electron density and electric field time correlation functions are…