相关论文: Electro-Chemo-Mechanical Modeling of Solid-State B…
The growing deployment of electric mobility calls for power system analyses to investigate to what extent the simultaneous charging of electric vehicles leads to degraded network operation and to validate the efficiency of countermeasures.…
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…
The trending integrations of Battery Energy Storage System (BESS, stationary battery) and Electric Vehicles (EV, mobile battery) to distribution grids call for advanced Demand Side Management (DSM) technique that addresses the scalability…
An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method…
In the race to reduce global CO2 emissions and achieve net-zero, chemomechanics must play a critical role in the technological development of current and next-generation batteries to improve their energy storage capabilities and their…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…
The existence of passivating layers at the interfaces is a major factor enabling modern lithium-ion (Li-ion) batteries. Their properties determine the cycle life, performance, and safety of batteries. A special case is the solid electrolyte…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Electrochemical impedance spectroscopy (EIS) is a widely used experimental technique for characterising materials and electrode reactions by observing their frequency-dependent impedance. Classical EIS measurements require the…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
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…
We review a model for a solid electrolyte derived under thermodynamics principles. We non-dimensionalise and scale the model to identify small parameters, where we identify a scaling that controls the width of the space-charge layer in the…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
We propose and investigate a queueing model of a battery swapping and charging station (BSCS) for electric vehicles (EVs). A new approach to the analysis of the queueing model is developed, which combines the representation of the model as…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…