A5017670243- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Advanced Battery Technologies Research
- Modular Robots and Swarm Intelligence
- Teaching and Learning Programming
- Robotic Path Planning Algorithms
- Fuel Cells and Related Materials
- Industrial Vision Systems and Defect Detection
- Extraction and Separation Processes
- Recycling and Waste Management Techniques
- Electron and X-Ray Spectroscopy Techniques
- Advanced battery technologies research
- DNA and Nucleic Acid Chemistry
- Electrocatalysts for Energy Conversion
- Nanoplatforms for cancer theranostics
- Parallel Computing and Optimization Techniques
- Mechatronics Education and Applications
- Bioactive Compounds and Antitumor Agents
- Robotics and Automated Systems
- Semiconductor materials and devices
- Digital Transformation in Industry
- Click Chemistry and Applications
- Carbon Dioxide Capture Technologies
- Membrane Separation and Gas Transport
- Conducting polymers and applications
Laboratoire de Réactivité et Chimie des Solides
2024-2025
Université de Picardie Jules Verne
2024-2025
Centre National de la Recherche Scientifique
2024-2025
Réseau sur le Stockage Electrochimique de l'énergie
2024-2025
Texas A&M University
2017-2024
Mitchell Institute
2017-2023
Bryan College
2021
College Station Medical Center
2020
Perspective on recent improvements in experiment and theory towards realizing lithium metal electrodes with liquid electrolytes.
Abstract The manufacturing process of Lithium‐ion battery electrodes directly affects the practical properties cells, such as their performance, durability, and safety. While computational physics‐based modeling has been proven a very useful method to produce insights on interdependencies well formation electrode microstructures, high costs prevent direct utilization in optimization loops. In this work, novel time‐dependent deep learning (DL) model is reported, demonstrated for calendering...
The Microporous Layer (MPL) plays a crucial role in Proton Exchange Membrane Fuel Cells (PEMFCs), as its microstructure significantly influences the overall transport properties within these devices. This study introduces novel Machine Learning (ML) approach to optimize MPL and properties. Synthetic datasets were generated by considering key manufacturing parameters, including carbon particle diameter, Solid Volume Percentage (SVP), polytetrafluoroethylene (PTFE) SVP, used calculate output...
Molecular dynamics simulations were performed to investigate the initial charging of a Li-ion nanobattery with graphite anode and lithium hexaflourphosphate (LiPF6) salt dissolved in ethylene carbonate (CO3C2H4) solvent as electrolyte solution. The was achieved through application external electric fields simulating voltage sources. A variety force combined simulate materials nanobattery, including solid interphase, metal collectors, insulator cover. Some field parameters estimated using ab...
The main advantage of silicon-based anodes for lithium-ion batteries is their high volumetric and gravimetric capacity to store Li. However, swelling upon lithiation causes cracks on the anode protective solid electrolyte interphase (SEI), creating channels enter disturb anode, leading fading, short- or open-circuit failures. We study mechanical properties LiF as a model SEI layer SiLi nanoparticle (NP) swollen by time-dependent expanding potential (TDEP) simulating Si. stress increases...
Battery capacity is highly related to ion-pairing mechanisms in electrolytes, since a cluster formation can lead dead Li formation, reducing the number of charge carriers and leading fading. We use molecular dynamics simulations model an electrolyte comprising trimethyl phosphate (TMP) solvent lithium bis(fluorosulfonyl)imide (LiFSI) salt, exploring effects salt concentration on solvation ion-transport. simulate LiFSI-TMP for concentrations 0.7, 1.43 3.82 molar. A statistical analysis was...
Ab initio molecular dynamics simulations were performed for Li+-conducting electrolytes based on trimethyl phosphates (TMP) and lithium bis(fluorosulfonyl)imide (Li+FSI–) salt in contact with a Li-metal electrode. We focused the transient-state behavior at electrolyte, interfacial electrolyte–Li-metal electrode, reference electrode–electrolyte–Li-metal electrode to study activation energy barriers of Li+ ion, electrochemical thermal stability interface electrode–electrolyte, potential...
Abstract Through the actuation of vibronic modes in cell-membrane-associated aminocyanines, a new type molecular mechanical action can be exploited to rapidly kill cells by necrosis. This is done using near-infrared light, low energy source hitherto thought insufficient permit disruption cell membrane. Vibronic-driven (VDA) distinct from both photodynamic therapy and photothermal that VDA effect on membrane not retarded high doses inhibitors reactive oxygen species (ROS), does itself induce...
Abstract Our ARTISTIC project was born in 2018 to improve the efficiency of lithium‐ion battery cell manufacturing process through computational modelling, allowing research and development new digital tools accelerate optimization this process. Thanks use innovative numerical models, machine learning algorithms virtual mixed reality tools, we could significantly advance understanding manufacturing/battery performance relationships. However, scientific by itself is not enough bring...
Ab initio molecular dynamics study of an electrochemical interface between a solid-state-electrolyte Li9N2Cl3 and Li-metal is performed to analyze interphase formation due instability. An external electric field applied emulate the under charging conditions. At open circuit, we observed stability at both sides interface, without electrolyte decomposition, or new phase formation, in good agreement with reported experiments. However, structural re-accommodation takes place interface. Some...
Speciation at the SEI and SSE of a solid-state nanobattery.
Ab initio molecular dynamics simulations were performed for Li + conducting electrolytes based on 1M lithium hexafluorophosphate (Li <?CDATA ${{\rm{PF}}}_{6}^{-}$?> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msubsup> <mml:mrow> <mml:mi mathvariant="normal">PF</mml:mi> </mml:mrow> <mml:mn>6</mml:mn> <mml:mo>−</mml:mo> </mml:msubsup> </mml:math> ) in ethylene carbonate (EC)-ethylmethyl (EMC) (3:7wt) with 5 wt% vinylene (VC) contact Li-metal (electrode),...
An ab initio molecular dynamics study of an electrochemical interface between a solid-state-electrolyte Li0.29La0.57TiO3 and Li-metal is performed to analyze interphase formation evolution when external electric fields 0, 0.5, 1.0 2.0 V Å-1 are applied. From this stability analysis, it was concluded that lithium-oxide (Li2O) lanthanum-oxide (La2O3) phases were formed at the electrolyte/anode interphase. As field increased, oxygen from electrolyte diffused through anode, increasing amount O...
An interfacial study is performed using ab initio molecular dynamics (AIMD) simulations to elucidate the electrochemical stability of an ionic liquid (IL) as component electrolyte in contact with a Li-metal anode when additive, vinylene carbonate (VC), added electrolyte. The IL composed 1-butyl-1-methylpyrrolidinium bis(fluoro-sulfonyl)-imide (PYR14 + FSI − ) lithium bis(trifluoromethane-sulfonyl)imide salt (Li TFSI 8:2 concentration ratio. Reactions observed at interface...
The presence of highly electronegative atoms in Li-ion batteries anticipates the formation σ-hole regions that may strongly affect ionic conductivity. consists a region positive electrostatic potential extending direction covalent bond between groups IV–VII due to anisotropic charge distribution. Graphite electrodes become halogenated electrolyte, as well some solid electrolyte materials, can exhibit these σ-holes. Since Li-ions should be able drift any part battery, fact they attracted and...
With the expansion of world's ethylene industry, production carbon five (C5) distillates has also gradually increased. C5 can be used to produce a series high-value-added chemical products; however, it contains disulfide (CS2), which is not conducive subsequent processing. This requires use highly efficient catalysts for deep desulfurization fractions. Analyzing mechanisms from microscopic perspective might key prepare an catalyst. work uses molecular dynamics (MD) and density functional...