Related papers: Lattice-Geometry Effects in Garnet Solid Electroly…
We propose two lattice models in one dimension, with stochastically hopping particles which aggregate on contact. The hops are guided by "velocity rates" which themselves evolve according to the rules of ballistic aggregation as in a sticky…
We present a Monte Carlo study of a lattice gas driven out of equilibrium by a local hopping bias. Sites can be empty or occupied by one of two types of particles, which are distinguished by their response to the hopping bias. All particles…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
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.…
We study ionic liquids interacting with electrified interfaces. The ionic fluid is modeled as a Coulomb lattice gas. We compare the ionic density profiles calculated using a popular modified Poisson-Boltzmann equation with the explicit…
We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-ion electrolytes. We identify new ordered phases and…
The transport phenomena of a nonequilibrium lattice gas system are investigated. We consider a simple system that consists of two particles interacting repulsively and the potential forces acting on these particles. Under an external…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
We consider Monte Carlo algorithms for the simulation of charged lattice gases with purely local dynamics. We study the mobility of particles as a function of temperature and show that the poor mobility of particles at low temperatures is…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
We present a lattice-gas (generalised Ising) model for liquid droplets on solid surfaces. The time evolution in the model involves two processes: (i) Single-particle moves which are determined by a kinetic Monte Carlo algorithm. These…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
Monte Carlo simulations are used to study lattice gases of particles with extended hard cores on a two dimensional square lattice. Exclusions of one and up to five nearest neighbors (NN) are considered. These can be mapped onto hard squares…
We report a theoretical description of the synthetic momentum-state lattices with a 3D Gross-Pitaevskii equation (GPE), where both the external trap potential and the mean-field spatial-density-dependent many-body interactions are naturally…
We show that the huge Seebeck coefficients observed recently for ionic conductors, arise from a ratchet effect where activated jumps between neighbor sites are rectified by a temperature gradient, thus driving mobile ions towards the cold.…
Motivated by recent studies of colloidal particles in optical tweezer arrays, we study a two-dimensional model of a colloidal suspension in a periodic potential. The particles tend to stay near potential minima, approximating a lattice gas.…