Related papers: Modeling lithium-ion solid-state electrolytes with…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
Many important properties of granular fluids can be represented by a system of hard spheres with inelastic collisions. Traditional methods of nonequilibrium statistical mechanics are effective for analysis and description of the inelastic…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
A model for diffusion on a cubic lattice with a random distribution of traps is developed. The traps are redistributed at certain time intervals. Such models are useful for describing systems showing dynamic disorder, such as ion-conducting…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
The quasiparticle method, which has achieved a great success in solid state electronics and crystal lattice vibration, is adopted to study the solid state ion transport. A general recipe is put forward to map the classical solid state ion…
Using a nonperturbative classical model for ionic motion through one-dimensional (1D) solids, we explore how thermal lattice vibrations affect ionic transport properties. Based on analytic and numerical calculations, we find that the mean…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
We analyze a model of spinless fermions on a triangular lattice at half-filling interacting via strong nearest-neighbor repulsive interactions, V, using the variational Monte Carlo simulation technique. The existence of three-sublattice…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
We apply the Wigner function formalism to derive drift-diffusion transport equations for spin-polarized electrons in a III-V semiconductor single quantum well. Electron spin dynamics is controlled by the linear in momentum spin-orbit…
The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium position. Recently, a new…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…