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Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
We consider a nonlinear drift-diffusion system for multiple charged species in a porous medium in 2D and 3D with periodic microstructure. The system consists of a transport equation for the concentration of the species and Poisson's…
Over the last two decades, lattice Boltzmann methods have become an increasingly popular tool to compute the flow in complex geometries such as porous media. In addition to single phase simulations allowing, for example, a precise…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
An accurate modelling of bio-electrochemical processes that govern Microbial Fuel Cells (MFCs) and mapping their behaviour according to several parameters will enhance the development of MFC technology and enable their successful…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a…
Spatially-resolved neutron powder diffraction with gauge volume 2x2x20 mm3 has been applied to probe the lithium concentration in the graphite anode of different Li-ion cells of 18650-type in situ in charged state. Structural studies…
The short diffusion lengths in insertion battery nanoparticles render the capacitive behavior of bounded diffusion, which is rarely observable with conventional larger particles, now accessible to impedance measurements. Coupled with…
The development of non-uniform reaction current distribution within porous electrodes is a ubiquitous phenomenon during battery charging / discharging and frequently controls the rate performance of battery cells. Reaction inhomogeneity in…
Recent first-principles electron-phonon scattering calculations of heavily-doped semiconductors suggest that a simple DOS scattering model, wherein the electronic scattering rates are assumed to be proportional to the density-of-states,…
Sodium ion batteries (SIBs) are considered as an efficient alternative for lithium-ion batteries (LIBs) owing to the natural abundance and low cost of sodium than lithium. In this context, the anode materials play a vital role in…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
Lattice models are powerful tools for studying strongly correlated quantum many-body systems, but their general lack of exact solutions motivates efforts to simulate them in tunable platforms. Recently, a promising new candidate has emerged…
Systematic studies on the GEM foil material are performed to measure the moisture diffusion rate and saturation level. These studies are important because the presence of this compound inside the detector's foil can possibly change its…
A stochastic 3D modeling approach for the nanoporous binder-conductive additive phase in hierarchically structured cathodes of lithium-ion batteries is presented. The binder-conductive additive phase of these electrodes consists of carbon…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
We have considered the conductivity properties of a two dimensional electron gas (2DEG) in two different kinds of inhomogeneous magnetic fields, i.e. a disordered distribution of magnetic flux vortices, and a periodic array of magnetic flux…