相关论文: Bridging physics-based and equivalent circuit mode…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…
This paper explains a unified approach for teaching the electrical model of power transformers to undergraduate students using magnetic circuits. The commonly used approach for explaining the electrical model of power transformers is a…
This paper develops a comprehensive physics-based model (PBM) that spans a wide operational range, including varying temperatures, charge/discharge conditions, and real-world field data cycles. The PBM incorporates key factors such as…
The entirely soft and transformable room-temperature liquid metal battery based on 3D hybrid printing was proposed and experimentally demonstrated. Liquid metal gallium and conductive gel were employed as the negative and positive electrode…
Simulations of electrochemical double layer capacitors based on porous carbon electrodes, energy storage systems which accumulate and release energy through reversible ion adsorption at electrode/electrolyte interfaces, are often performed…
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,…
A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…
Lithium-sulfur (Li-S) batteries offer a promising alternative to current lithium-ion (Li-ion) batteries, with a high theoretical energy density, improved safety and high abundance, low cost of materials. For Li-S to reach commercial…
The explicit expressions for a nonresonant tunneling current mediated by the bridging units of the molecular wire embedded between the metallic electrodes, are derived. The specific regimes of the charge transmission controlled by…
Understanding battery degradation in electric vehicles (EVs) under real-world conditions remains a critical yet under-explored area of research. Central to this investigation is the challenge of estimating the specific degradation modes in…
Large-scale grid-connected lithium-ion batteries are increasingly being deployed to support renewable energy roll-out on the power grid. These battery systems consist of thousands of individual cells and various ancillary systems for…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Two-dimensional (2D) materials are particularly attractive to build the channel of next-generation field-effect transistors (FETs) with gate lengths below 10-15 nm. Because the 2D technology has not yet reached the same level of maturity as…
When speaking about molecular electronics, the obvious question which occurs is how does one study it theoretically. The simplest theoretical model suitable for application in molecular electronics is the two dimensional Hubbard model. The…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
This paper presents the development of machine learning-enabled data-driven models for effective capacity predictions for lithium-ion batteries under different cyclic conditions. To achieve this, a model structure is first proposed with the…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
This contribution presents a parameter identification methodology for the accurate and fast estimation of model parameters in a pseudo-two-dimensional (P2D) battery model. The methodology consists of three key elements. First, the data for…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…