Related papers: An efficient approach to include transport effects…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
Two-dimensional (2D) nanoparticle films are a new class of materials with interesting physical properties and applications ranging from nanoelectronics to sensing and photonics. The importance of conducting nanoparticle films makes the…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
Thin films are gaining ground in photonics and optoelectronics, promising improvements in their efficiency and functionality as well as decreased material usage as compared to bulk technologies. However, proliferation of thin films would…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
The increased complexity and reduced size of (opto-)electronic devices demands for quantitative descriptions of excess carrier transport and recombination via various mechanisms. In addition, experimental methods capable of resolving…
Nonequilibrium transport measurements in mesoscopic quasi-ballistic 2D electron systems show an enhancement in the differential conductance around the Fermi energy. At very low temperatures, such a zero-bias anomaly splits, leading to a…
This paper deals with the large-scale behaviour of dynamical optimal transport on $\mathbb{Z}^d$-periodic graphs with general lower semicontinuous and convex energy densities. Our main contribution is a homogenisation result that describes…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
This paper investigates the state estimation of a high-fidelity spatially resolved thermal- electrochemical lithium-ion battery model commonly referred to as the pseudo two-dimensional model. The partial-differential algebraic equations…
The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
We introduce a solvable model of a nonlinear double-barrier structure, described by a generalized effective-mass equation with a nonlinear coupling term. This model is interesting in its own right for possible new applications, as well as…
Quantum batteries are emerging as highly efficient energy storage devices that can exceed classical performance limits. Although there have been significant advancements in controlling these systems, challenges remain in stabilizing stored…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
High-dimensional linear regression is important in many scientific fields. This article considers discrete measured data of underlying smooth latent processes, as is often obtained from chemical or biological systems. Interpretation in high…
Use of 2G HTS coated conductors in several power applications has become popular in recent years. Their large current density under high magnetic fields makes them suitable candidates for high power capacity applications such as stacks,…