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Thin film solid state lithium-based batteries (TSSBs) are increasingly attractive for their intrinsic safety due to the use of a nonflammable solid electrolyte, cycling stability, and ability to be easily patterned in small form factors.…
Batteries are playing an increasingly central role as distributed energy resources in the shift toward power systems dominated by renewable energy sources. However, existing battery models must invariably rely on complementarity constraints…
Battery degradation is a major challenge in electric vehicles (EV) and energy storage systems (ESS). However, most degradation investigations focus mainly on estimating the state of charge (SOC), which fails to accurately interpret the…
We develop a discontinuous Galerkin (DG) framework for automatically constructing adaptive basis sets for electronic structure calculations. By allowing basis functions to be discontinuous across element interfaces, our approach supports…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
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…
Non-planar solar-cell devices have been promoted as a means to enhance current collection in absorber materials with charge-transport limitations. This work presents an analytical framework for assessing the ultimate performance of…
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…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
We present a general family of subcell limiting strategies to construct robust high-order accurate nodal discontinuous Galerkin (DG) schemes. The main strategy is to construct compatible low order finite volume (FV) type discretizations…
In this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery while neglecting hydrodynamic effects,…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…
Many applications involving porous media--notably reservoir engineering and geologic applications--involve tight coupling between multiphase fluid flow, transport, and poromechanical deformation. While numerical models for these processes…
To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. This study seeks to reduce the computational resources…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
The prediction of upcoming events in industrial processes has been a long-standing research goal since it enables optimization of manufacturing parameters, planning of equipment maintenance and more importantly prediction and eventually…
Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a…
In this paper we introduce a bulk-surface reaction-diffusion (BSRD) model in three space dimensions that extends the DIB morphochemical model to account for the electrolyte contribution in the application, in order to study structure…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…