MODelling of Advanced LI Storage Systems

Deliverables

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

Publications

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

Author(s): Fabrizio Silveri, Andrea Bertinetti, Alessio Tommasi, Jerome Bikard, Martin Petit, Lorenzo Maschio, Mauro Sgroi, Gaetan Damblanc
Published in: ESPA22, 2022
Publisher: ESPA conference 2022

My ab initio adventure in Li-ion materials

Author(s): Lorenzo Maschio
Published in: Seminar at the Humboldt University, Berlin, 2023
Publisher: Humboldt University

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

Author(s): Laura Bonometti, Anna Ferrari, Mauro Sgroi, Lorenzo Maschio
Published in: ICQC23, 2023
Publisher: ICQC2023

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

Author(s): Fabrizio Silveri, Andrea Bertinetti, Alessio Tommasi, Martin Petit, Vivien Esnault, Jerome Bikard, Chen Zhao, Lorenzo Maschio, Mauro Sgroi, Gaetan Damblanc, Franck Sellier
Published in: Power our Future, 2022
Publisher: PoF Conference 2022

Innovate with the next generation of battery modelling

Author(s): Xavier Conqui, Martin Petit
Published in: 2022
Publisher: 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

Author(s): Maddalena D'Amore; Loredana Edith Daga; Riccardo Rocca; Mauro Francesco Sgroi; Naiara Leticia Marana; Silvia Maria Casassa; Lorenzo Maschio; Anna Maria Ferrari
Published in: Physical Chemistry Chemical Physics, Issue 24, 2022, Page(s) 22978-22986, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cp03599e

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

Author(s): Naiara Leticia Marana; Mauro Francesco Sgroi; Lorenzo Maschio; Anna Maria Ferrari; Maddalena D’Amore; Silvia Casassa
Published in: Nanomaterials; Volume 12; Issue 16; Pages: 2795, 2022, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano12162795

MODALIS² PROJECT : DEVELOPMENT OF A MODELLING TOOLCHAINFOR NEXT GENERATION BATTERIES

Author(s): Petit, Martin
Published in: Batteries Event 2021, 2021
Publisher: Batteries Event

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

Author(s): Sgroi M.F, Bonometti L. , Casassa S., D’Amore M., Ferrari A. M., Marana N.L., Maschio L., Rocca R., Silveri F.
Published in: IWES2023, 2023
Publisher: IWES2023

MODALIS² PROJECT: MULTISCALE AND MULTIPHYSICS APPROACHFOR NEXT GENERATION BATTERIES MODELLING

Author(s): Petit, Martin, Esnault, Vivien, Bikard, Jerôme, Silveri, Fabrizio, Bertinetti, Andrea, Tommasi, Alessio, Maschio, Lorenzo, Rocca, Riccardo, Damblanc, Gaétan, Sellier, Franck
Published in: OBMS23, 2023
Publisher: University of Oxford

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

Author(s): Petit, Martin
Published in: ISE22 Aachen, 2022
Publisher: ISE

Morphology map of β-Li3PS4 nanocrystal by Wulff theory

Author(s): N. Marana, S. Casassa, M. Sgroi, A. Ferrari, and L. Maschio
Published in: ESPA22, 2022
Publisher: ESPA22 conference

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

Author(s): Naiara L. Marana, Silvia Casassa, Mauro F. Sgroi, Anna Ferrari, and Lorenzo Maschio
Published in: DFT2022, 2022
Publisher: DFT2022 conference

NONUNIFORM DEGRADATION OF LITHIUM-ION BATTERIES –3D MODELING

Author(s): STEFAN HERBERICH, CHAD BALEN, GAETAN DAMBLANC, CHRISTIAN FISCHER-WALCHSHOFER, BORIS KALUDERCIC
Published in: NordBatt2022, 2022
Publisher: Chalmers University of Technology

Modelling of advanced lithium storage systems

Author(s): Laura Bonometti, Lorenzo Maschi
Published in: 2022
Publisher: University of Torino

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