相关论文: Structural Identifiability of a Pseudo-2D Li-ion B…

To further improve Lithium-ion batteries (LiBs), a profound understanding of complex battery processes is crucial. Physical models offer understanding but are difficult to validate and parameterize. Therefore, automated machine-learning…

Physics-based battery modelling has emerged to accelerate battery materials discovery and performance assessment. Its success, however, is still hindered by difficulties in aligning models to experimental data. Bayesian approaches are a…

Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…

Lithium-ion secondary batteries have been used in a wide variety of purposes, such as for powering mobile devices and electric vehicles, but their performance should be improved. One of the factors that limits their performance is the…

The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…

We present a parameterized analytical model of alchemical molecular binding. The model describes accurately the free energy profiles of linear single-decoupling alchemical binding free energy calculations. The parameters of the model, which…

A new model method for describing of the electrostatic screening in two-component systems (electron-ion plasmas, dusty plasmas, electrolytes, etc) is developed. The method is applicable to the systems of higher non-ideality degree. The…

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,…

Parameter inference and uncertainty quantification are important steps when relating mathematical models to real-world observations, and when estimating uncertainty in model predictions. However, methods for doing this can be…

Structural identifiability is a property of a differential model with parameters that allows for the parameters to be determined from the model equations in the absence of noise. The method of input-output equations is one method for…

This work investigates two physics-based models that simulate the non-linear partial differential algebraic equations describing an electric double layer supercapacitor. In one model the linear dependence between electrolyte concentration…

Lithium-ion batteries are widely used in various applications, including portable electronic devices, electric vehicles, and renewable energy storage systems. Accurately estimating the remaining useful life of these batteries is crucial for…

In this paper, we introduce an approach for the prediction of capacity for over 100,000 spinel compounds relevant for battery materials, from which we propose the 20 most promising candidate materials. In the design of batteries, selecting…

The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…

Non-aqueous Li-O2 batteries are promising for next generation energy storage. New battery chemistries based on LiOH, rather than Li2O2, have recently been reported in systems with added water, one using a soluble additive LiI and the other…

Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li+ + 2 e- -> Li3BN2 electrochemical cell…

In this paper we review several approaches to mathematical modeling of simple battery cells and develop these ideas further with emphasis on charge recovery and the response behavior of batteries to given external load. We focus on models…

The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…

A precise understanding of solvation is essential for rational search and design of electrolytes that can meet performance demands in Li-ion and beyond Li-ion batteries. In the context of Li-O$_2$ batteries, ion pairing is decisive in…

A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…