Bridging the Gap Between Microstructurally Resolved Computed Tomography-Based and Homogenised Doyle-Fuller-Newman Models for Lithium-Ion Batteries

Bridging the Gap Between Microstructurally Resolved Computed Tomography-Based and Homogenised Doyle-Fuller-Newman Models for Lithium-Ion Batteries | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Bridging the Gap Between Microstructurally Resolved Computed Tomography-Based and Homogenised Doyle-Fuller-Newman Models for Lithium-Ion Batteries Eloise Tredenick This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3639668/v2 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 04 Mar, 2025 Read the published version in Journal of The Electrochemical Society → Version 2 posted You are reading this latest preprint version Show more versions Abstract Lithium-ion batteries (LIB) are synonymous with the modern age of electrification, yet advances in battery design, manufacturing, and chemistry are still urgently needed. Mathematical modelling plays an important role in understanding LIB performance and can provide physics informed design directions, optimisation and explain outcomes. We present an exploration and detailed comparison of the commonly used homogenised Doyle-Fuller Newman (DFN) model and X-ray computed tomography (CT) based microstructural model for LIBs, along with experimental data. We provide insights into the relative benefits of each model and highlight why they are important to battery technology development. We compare two common cathode chemistries, lithium nickel manganese cobalt oxide (NMC), and lithium iron phosphate (LFP), and investigate discharge current density. The DFN and CT-based models show good agreement for averaged LIB metrics, such as the voltage response and active material utilisation, demonstrating thathomogenised, computationally inexpensive models are an essential basis for battery design andoptimisation. The CT-based microstructural model provides further insight into localised particleand electrode dynamics, considering heterogeneities that are a source of battery degradation. Qualitatively, the models also compare well with experimental secondary ion mass spectrometrymapping of the Li concentration in the active particles across the electrode thickness. Physical sciences/Energy science and technology/Energy modelling Physical sciences/Energy science and technology/Energy storage/Batteries Full Text Additional Declarations The authors declare no competing interests. Supplementary Files SIsubmission2.pdf SI Cite Share Download PDF Status: Published Journal Publication published 04 Mar, 2025 Read the published version in Journal of The Electrochemical Society → Version 2 posted You are reading this latest preprint version Show more versions Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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