MODelling of Advanced LI Storage Systems

Resultado final

Project presentation and brochure (for distribution)

Project information both for stakeholders in the area and the general public.

Project website maintained by the partners to publish project information, publications and results.

The report will present the novel functionalities achieved by the new simulation toolchain

The report will summarize the main results of the project The document will be distributed to relevant stakeholders and will also be available for the public ion the project website

Production of a Guideline to optimize material production design of active materials

The Guideline should explain what type of key characteristics should be carefully decided while working of Gen 4 active material This guideline should allow cell maker to optimize the catholyte cathode solid electrolyte mixture depending on the solid electrolyte chosen polymer sulphide ceramic

Data Management Plan (DMP)

Document for the EC Open Research data Base

Publicaciones

From Atom to Anode: the MODALIS2 multiscale approach to modelling Si/C anodes for lithium-ion batteries

Autores: Fabrizio Silveri, Andrea Bertinetti, Alessio Tommasi, Jerome Bikard, Martin Petit, Lorenzo Maschio, Mauro Sgroi, Gaetan Damblanc
Publicado en: ESPA22, 2022
Editor: ESPA conference 2022

My ab initio adventure in Li-ion materials

Autores: Lorenzo Maschio
Publicado en: Seminar at the Humboldt University, Berlin, 2023
Editor: Humboldt University

Diffusion Coefficient of Lithium in Cathode Materials for LithiumIon Batteries from DFT, Metadynamics and Post-HF

Autores: Laura Bonometti, Anna Ferrari, Mauro Sgroi, Lorenzo Maschio
Publicado en: ICQC23, 2023
Editor: ICQC2023

From Atom to Anode: the MODALIS2 multiscale approach to modelling Si/C anodes for lithium-ion batteries

Autores: Fabrizio Silveri, Andrea Bertinetti, Alessio Tommasi, Martin Petit, Vivien Esnault, Jerome Bikard, Chen Zhao, Lorenzo Maschio, Mauro Sgroi, Gaetan Damblanc, Franck Sellier
Publicado en: Power our Future, 2022
Editor: PoF Conference 2022

Innovate with the next generation of battery modelling

Autores: Xavier Conqui, Martin Petit
Publicado en: 2022
Editor: Siemens Software

From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li<sub>6</sub>PS<sub>5</sub>Cl argyrodite superionic conductor

Autores: Maddalena D'Amore; Loredana Edith Daga; Riccardo Rocca; Mauro Francesco Sgroi; Naiara Leticia Marana; Silvia Maria Casassa; Lorenzo Maschio; Anna Maria Ferrari
Publicado en: Physical Chemistry Chemical Physics, Edición 24, 2022, Página(s) 22978-22986, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cp03599e

Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

Autores: Naiara Leticia Marana; Mauro Francesco Sgroi; Lorenzo Maschio; Anna Maria Ferrari; Maddalena D’Amore; Silvia Casassa
Publicado en: Nanomaterials; Volume 12; Edición 16; Pages: 2795, 2022, ISSN 2079-4991
Editor: MDPI
DOI: 10.3390/nano12162795

MODALIS² PROJECT : DEVELOPMENT OF A MODELLING TOOLCHAINFOR NEXT GENERATION BATTERIES

Autores: Petit, Martin
Publicado en: Batteries Event 2021, 2021
Editor: Batteries Event

STRUCTURAL AND ELECTRONIC PROPERTIES OF SULFUR-BASED COMPOUNDS FOR SOLID STATE LI BATTERIES.

Autores: Sgroi M.F, Bonometti L. , Casassa S., D’Amore M., Ferrari A. M., Marana N.L., Maschio L., Rocca R., Silveri F.
Publicado en: IWES2023, 2023
Editor: IWES2023

MODALIS² PROJECT: MULTISCALE AND MULTIPHYSICS APPROACHFOR NEXT GENERATION BATTERIES MODELLING

Autores: Petit, Martin, Esnault, Vivien, Bikard, Jerôme, Silveri, Fabrizio, Bertinetti, Andrea, Tommasi, Alessio, Maschio, Lorenzo, Rocca, Riccardo, Damblanc, Gaétan, Sellier, Franck
Publicado en: OBMS23, 2023
Editor: University of Oxford

USE OF A MULTISCALE/MULTIPHYSICS APPROACH FOR GEN 3BLI-ION BATTERIES MODELLING IN A SIMULATION TOOLCHAIN

Autores: Petit, Martin
Publicado en: ISE22 Aachen, 2022
Editor: ISE

Morphology map of β-Li3PS4 nanocrystal by Wulff theory

Autores: N. Marana, S. Casassa, M. Sgroi, A. Ferrari, and L. Maschio
Publicado en: ESPA22, 2022
Editor: ESPA22 conference

Theoretical study of the interface between solidelectrolyte and electrode: the case of (100)-Li3PS4/(110)-Li2S

Autores: Naiara L. Marana, Silvia Casassa, Mauro F. Sgroi, Anna Ferrari, and Lorenzo Maschio
Publicado en: DFT2022, 2022
Editor: DFT2022 conference

NONUNIFORM DEGRADATION OF LITHIUM-ION BATTERIES –3D MODELING

Autores: STEFAN HERBERICH, CHAD BALEN, GAETAN DAMBLANC, CHRISTIAN FISCHER-WALCHSHOFER, BORIS KALUDERCIC
Publicado en: NordBatt2022, 2022
Editor: Chalmers University of Technology

Modelling of advanced lithium storage systems

Autores: Laura Bonometti, Lorenzo Maschi
Publicado en: 2022
Editor: University of Torino

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