Related papers: Characterization of gas diffusion electrodes for m…
We study a lattice model for Marginal Fermi liquid behavior, involving a gas of electrons coupled to a dense lattice of three-body bound-states. The bound-states change the phase space for electron-electron scattering and induce a marginal…
We present pore-scale simulations of two-phase flows in a reconstructed fibrous porous layer. The three dimensional microstructure of the material, a fuel cell gas diffusion layer, is acquired via X-ray computed tomography and used as input…
Porous electrodes are a vital component of redox flow batteries, fuel cells and electrolyzers. We present a 3D digital twin for a porous electrode by direct numerical solution of the governing Navier-Stokes and Nernst-Planck equations for…
A novel 3-electrode cell type is introduced to run parametrical studies of H$_2$ evolution in an alkaline electrolyte on porous electrodes. Electrochemical methods combined with a high-speed optical measurement system are applied…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…
The diffusion of photo-generated holes is studied in a high-mobility mesoscopic GaAs\ channel where electrons exhibit hydrodynamic properties. It is shown that the injection of holes into such an electron system leads to the formation of a…
Gas flow in shale is associated with both organic matter (OM) and inorganic matter (IOM) which contain nanopores ranging in size from a few to hundreds of nanometers. In addition to the noncontinuum effect which leads to an apparent…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework,…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
The liquid-gas phase diagram for polydisperse dipolar hard-sphere fluid with polydispersity in the hard-sphere size and dipolar moment is calculated using extension of the recently proposed thermodynamic perturbation theory for central…
The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for…
We study reversible deterministic dynamics of classical charged particles on a lattice with hard-core interaction. It is rigorously shown that the system exhibits three types of transport phenomena, ranging from ballistic, through diffusive…
The liquid-gas density ratio is a key property of multiphase flow methods to model real fluid systems. Here, a chemical-potential multiphase lattice Boltzmann method is constructed to realize extremely large density ratios. The simulations…
Diffusion phenomena in a multiple component lattice Boltzmann Equation (LBE) model are discussed in detail. The mass fluxes associated with different mechanical driving forces are obtained using a Chapman-Enskog analysis. This model is…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…