Related papers: Multiphase Porous Electrode Theory
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
We study the flow of an electrically charged fluid through an elastic and porous medium. A three continuum model consisting of an elastic solid, a viscous fluid, and a mobile charge continuum is used. The relevant laws of physics are…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
This paper investigates the problem of electrophoretic motion of a polyelectrolyte capsule with a porous arbitrary charged conducting shell in an electrolyte under the action of an external electric field. The corresponding boundary value…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Porous flow-through electrodes are used as the core reactive component across electrochemical technologies. Controlling the fluid flow, species transport, and reactive environment is critical to attaining high performance. However,…
Electrochemical devices often charge both through Faradaic reactions and electric double layer formation. Here, we study these coupled processes in a model system of a long electrolyte-filled pore subject to a small suddenly-applied…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
Based on a microscopic model of nonequilibrium carrier generation in a leaky dielectric, we analytically derive hysteresis loops for the dielectric response of non-polar, non-ferroelectric materials. We demonstrate how complex dielectric…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
In the lithium-ion battery literature, discharges followed by a relaxation to equilibrium are frequently used to validate models and their parametrizations. Good agreement with experiment during discharge is easily attained with a…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
We discuss the origin of Warburg's impedance in electrolytic cells containing only one group of positive and one group of negative ions. Our analysis is based on the Poisson-Nernst-Planck model, where the generation-recombination phenomenon…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…
Electron sheaths are commonly found near Langmuir probes collecting the electron saturation current. The common assumption is that the probe collects the random flux of electrons incident on the sheath, which tacitly implies that there is…
In this paper, a core-shell enhanced single particle model for iron-phosphate battery cells is formulated, implemented, and verified. Starting from the description of the positive and negative electrodes charge and mass transport dynamics,…
Coherent electron transport is investigated in a molecular device made of polymeric chain sandwiched between two metallic electrodes. Molecular system is described by a simple Huckel model, while the coupling to the electrodes is treated…