Related papers: Basic and extendable framework for effective charg…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
We propose a Schr\"odinger equation of arbitrary order for modeling charge transport in semiconductors operating in the ballistic regime. This formulation incorporates non-parabolic effects through the Kane dispersion relation, thereby…
We propose in this paper to derive and analyze a self-consistent model describing the diffusive transport in a nanowire. From a physical point of view, it describes the electron transport in an ultra-scaled confined structure, taking in…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
Based on large-scale molecular dynamics simulations, we propose a new charging method that should be capable of charging a Lithium-ion battery in a fraction of the time needed when using traditional methods. This charging method uses an…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a…
Electrons move along potential or thermal gradients. In the presence of a global gradient, applied e.g. to the two terminals of a conductor, this induces electric charge and heat currents. They can also flow between two equilibrated…
The rising demand for high-performing batteries requires new technological concepts. To facilitate fast charge and discharge, hierarchically structured electrodes offer short diffusion paths in the active material. However, there are still…
Lithium iron phosphate (LixFePO4), a cathode material used in rechargeable Li-ion batteries, phase separates upon de/lithiation under equilibrium. The interfacial structure and chemistry within these cathode materials affects Li-ion…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Microscopy (ec-TEM) with Gas…
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…
The electrical resistivity, thermoelectric power and electronic thermal conductivity of simple (isotropic) metals are studied in a uniform way. Starting from results of a variational solution of the Boltzmann equation, a generalized…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical techniques, we solve the Poisson-Nernst-Planck equations for…
We consider laminar flow of incompressible electrolytes in long, straight channels driven by pressure and electro-osmosis. We use a Hilbert space eigenfunction expansion to address the general problem of an arbitrary cross section and…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…