相关论文: Modeling ionic transport and disorder in crystalli…

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…

Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple…

Graphitic carbon is currently considered the state-of-the-art material for the negative electrode in lithium-ion cells, mainly due to its high reversibility and low operating potential. However, carbon anodes exhibit mediocre…

A model of mobile, charged ion channels in a fluid membrane is studied. The channels may switch between an open and a closed state according to a simple two-state kinetics with constant rates. The effective electrophoretic charge and the…

Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…

Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…

A simple theory of ion permeation through a channel is presented, in which diffusion occurs according to Fick's law and drift according to Ohm's law, in the electric field determined by all the charges present. This theory accounts for…

The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…

Jaccards' theory describes the movement of both ionic and Bjerrum defects in ice. Standard descriptions of the theory are based on a chain model describing the movement of these defects along well-oriented chains of water molecules.…

In this study, we demonstrated experimentally that formation of chains and islands of oxygen vacancies in hafnium sub-oxides (HfO$_x$, $x<2$) leads to percolation charge transport in such dielectrics. Basing on the model of…

We develop a detailed analysis of electron transport in normal diffusive conductors in the presence of proximity induced superconducting correlation. We calculated the linear conductance of the system and the profile of the electric field.…

We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…

Lithium ion batteries have been a central part of consumer electronics for decades. More recently, they have also become critical components in the quickly arising technological fields of electric mobility and intermittent renewable energy…

Diffusion of ions through a fluctuating polymeric host is studied both by Monte Carlo simulation of the complete system dynamics and by dynamic bond percolation (DBP) theory. Comparison of both methods suggests a multiscale-like approach…

Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…

Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…

Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…

We explore an idealized theoretical model for the transport of ions within highly asymmetric ionic liquid mixtures. A primitive model (PM)-inspired system serves as a representative for asymmetric ionic materials (such as liquid crystalline…

We consider the problem of electron transport in segregated conductor-insulator composites in which the conducting particles are connected to all others via tunneling conductances, thus forming a global tunnelingconnected resistor network.…

The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…