相关论文: Enhancing ReaxFF for Molecular Dynamics Simulation…
Flowing liquid lithium is a promising fusion technology because it can provide a renewable Plasma-Facing Component (PFC) surface, modify recycling, support power exhaust, and potentially connect plasma-facing components with fuel recovery.…
Effective management and just-in-time maintenance of lithium-ion batteries require the knowledge of unmeasured (internal) variables that need to be estimated. Observers are thus designed for this purpose using a mathematical model of the…
Advanced battery management systems rely on mathematical models to guarantee optimal functioning of Lithium-ion batteries. The Pseudo-Two Dimensional (P2D) model is a very detailed electrochemical model suitable for simulations. On the…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
In solid-state batteries (SSBs), improving the physical contact at the electrode-electrolyte interface is essential for achieving better performance and durability. On the one hand, it is necessary to look for solid-state electrolytes…
The increased deployment of intermittent renewable energy generators opens up opportunities for grid-connected energy storage. Batteries offer significant flexibility but are relatively expensive at present. Battery lifetime is a key factor…
Redox Flow Batteries are a promising option for large-scale stationary energy storage. The vanadium redox flow battery is the most widely commercialized system thanks to its chemical stability and performance. This work aims to optimize the…
Fluid-solid interfacial free energy (IFE) is a fundamental parameter influencing wetting behaviors, which play a crucial role across a broad range of industrial applications. Obtaining reliable data for fluid-solid IFE remains challenging…
A critical issue affecting filamentary resistive random access memory (RRAM) cells is the requirement of high voltages during electroforming. Reducing the magnitude of these voltages is of significant interest, as it ensures compatibility…
Inactive lithium (Li) formation is the immediate cause of capacity loss and catastrophic failure of Li metal batteries. However, the chemical component and the atomic level structure of inactive Li have rarely been studied due to the lack…
Accurate and reliable state of charge (SoC) estimation becomes increasingly important to provide a stable and efficient environment for Lithium-ion batteries (LiBs) powered devices. Most data-driven SoC models are built for a fixed ambient…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Optimization of the formation step in lithium-ion battery manufacturing is challenging due to limited physical understanding of solid electrolyte interphase formation and the long testing time (~100 days) for cells to reach the end of life.…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
We have demonstrated a fiber lithium ion battery (LIB) fabricated by co-twisting a LiFePO4 composite-coated copper wire (cathode) together with an aluminum wire (anode). An all-solid LiPF6 composite layer functioning both as the electrolyte…
Quantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly. In this study, we develop a…
Sulfide solid state electrolytes are promising candidates to realize all solid state batteries due to their superior ionic conductivity and excellent ductility. However, their hypersensitivity to moisture requires processing environments…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
In the context of the development of NMR Fermi contact shift calculations for assisting structural characterization of battery materials, we propose an accurate, efficient, and robust approach based on the use of an all electron method. The…