Battery Interface Genome - Materials Acceleration Platform | BIG-MAP | Projekt | Wyniki | H2020 | CORDIS

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

Odnośniki do rezultatów i publikacji związanych z poszczególnymi projektami 7PR, a także odnośniki do niektórych konkretnych kategorii wyników, takich jak zbiory danych i oprogramowanie, są dynamicznie pobierane z systemu OpenAIRE .

Rezultaty

Design of robotic system for organic synthesis completed

Full design of robotic system for organic synthesis completed

Report on inorganic coatings prepared by combinatorial syntheses

Report/paper submitted on inorganic coatings prepared by combinatorial syntheses.

Proceedings from Early Stage Research Seminar

Submission of report with proceedings from the Early Stage Research Seminar

First stable release of battery interface ontology
Report on ontology standards and development strategy

Reportpaper submitted on ontology standards and development strategy

Advanced direct SEI investigations for chemistry neutral lithium-based batteries by integrated high throughput electrochemistry with ex situ high throughput spectroscopy

Report/paper submitted on the use of advanced direct SEI investigations for chemistry neutral lithium-based batteries by integrated high throughput electrochemistry with ex situ high throughput spectroscopy.

Report on lab-scale and large-scale facilities automated and standardized data analysis

Report/paper submitted on lab-scale and large-scale facilities automated and standardized data analysis.

Global BIG-MAP experimental matrix, proof-of-concept of BIG-MAP experimental workflow and definition of perspectives and future vision towards the European multimodal platform

Report submitted on a global BIG-MAP experimental matrix, proof-of-concept of BIG-MAP experimental workflow and definition of perspectives and future vision towards the European multimodal platform.

Final Dissemination report

Submission of the Final Dissemination report.

State-of-the art experimental matrix, tier 1 experimental plan and workflow

Report on stateofthe art experimental matrix tier 1 experimental plan and workflow submitted

Battery Interface Ontology published according to standards in the European modelling community

The Battery Interface Ontology (BIO) has been published according to standards in the European modelling community.

Design of workflow for a European experimental multimodal platform completed
Design of robotic system for inorganic synthesis completed

Full design of robotic system for inorganic synthesis completed

Tiered theory and experiment screening pipeline as first test case for automatic reasoning calibration

Report/paper on tiered theory and experiment screening pipeline as first test case for automatic reasoning calibration.

Report on battery interface ontology case study

Report/paper submitted on a battery interface ontology case study.

Specification (flow chart) of hardware and software architecture

Report with specification flow chart of hardware and software architecture submitted

Proceeding from international workshop/conference

Submission of report with proceedings from the international workshopconference

Protocol for SEI composition and degradation prediction

Publication of protocol for computational prediction of SEI composition and degradation.

Initial protocols for experimental spectra prediction

Release ofinitial protocols for calculational prediction of experimental spectra

Initial version of battery ontology

Initial version of battery ontology submitted

Identification of interphase descriptor dynamics for test system

Reportpaper on the identification of interphase descriptor dynamics for test system

Demonstration of the capability to run coordinated multi-techniques experiments to acquire multi-scale data, and practical application to a selected chemistry

Completion of a demonstration of the capability to run coordinated multi-techniques experiments to acquire multi-scale data, and practical application to a selected chemistry.

Demonstration of automated synthesis procedure

Demonstration of automated synthesis procedure completed.

Demonstrate transfer of select model(s) to novel battery materials/chemistry

Demonstration of transfer of select model(s) to novel battery materials/chemistry completed.

Demonstrator of a simulation run by an experiment, and an experiment run by a simulation

Demonstrator of a simulation run by an experiment, and an experiment run by a simulation.

Active learning package/module demonstrated to work on pre-generated simulation or experimental data sets

Active learning packagemodule demonstrated to work on pregenerated simulation or experimental data sets

Data Management Plan

A Data Management Plan will be prepared which complies with the Open Research Data Pilot ORDP Requirements and the specific data requirements in the project

Updated BIG-MAP App-store

Launch of updated BIG-MAP App-store, including tools providing access to Open Data from the project deposited in the Materials Cloud repository.

Online data analysis tools made available to the whole community

Online data analysis tools made available to the whole community.

Prototype of the BIG-MAP App-store

Prototype of the BIGMAP Appstore developed

BIG-MAP website

Launch of the httpwwwBIGMAPeu web site with information about the project

First European platform open to researchers/industries outside of the consortium where batteries can be tested following the tests protocols defined in BIG-MAP

First European platform open to researchers/industries outside of the consortium where batteries can be tested following the tests protocols defined in BIG-MAP.

Publikacje

Continuum insight into the effects of electrode design parameters on the electrochemical performance of lithium-ion batteries

Autorzy: Williams Agyei Appiah, Dohwan Kim, Yong Min Lee, Juan Maria Garcia-Lastra, Ivano E. Castelli
Opublikowane w: Electrochimica Acta, Numer 494, 2024, Strona(/y) 144470, ISSN 0013-4686
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2024.144470

Implications of the BATTERY 2030+ AI-assisted toolkit on future low-TRL battery discoveries and chemistries

Autorzy: Bhowmik, Berecibar, Casas-Cabanas, Csanyi, Dominko, Hermansson, Palacin, Stein, Vegge
Opublikowane w: Advanced Energy Materials, 2021, ISSN 1614-6840
Wydawca: Wiley
DOI: 10.1002/aenm.202102698

Learning the laws of lithium-ion transport in electrolytes using symbolic regression

Autorzy: Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic and Arghya Bhowmik
Opublikowane w: Digital Discovery, Numer 1, 2022, Strona(/y) 440-447, ISSN 2635-098X
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2dd00027j

Physicochemically-informed continuum level model of a solid electrolyte interphase growth in Li-ion batteries

Autorzy: Klemen Zelič, Meysam Esmaeilpour, Saibal Jana, Igor Mele, Wolfgang Wenzel, Tomaž Katrašnik
Opublikowane w: Journal of Power Sources, Numer 627, 2024, Strona(/y) 235814, ISSN 0378-7753
Wydawca: Elsevier BV
DOI: 10.1016/j.jpowsour.2024.235814

An orbital-based representation for accurate quantum machine learning

Autorzy: Konstantin Karandashev, O. Anatole von Lilienfeld
Opublikowane w: J. Chem. Phys., Numer 156, 2022, Strona(/y) 114101, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0083301

Autonomous millimeter scale high throughput battery research system

Autorzy: Fuzhan Rahmanian, Stefan Fuchs, Bojing Zhang, Maximilian Fichtner and Helge Sören Stein
Opublikowane w: Digital Discovery, 2024, ISSN 2635-098X
Wydawca: RSC Publishing
DOI: 10.1039/d3dd00257h

DARTS: The Data Analysis Remote TreatmentService

Autorzy: Emmanuel Farhi
Opublikowane w: Journal of Open Source Software, Numer 8, 2023, Strona(/y) 5562, ISSN 2475-9066
Wydawca: NumFOCUS
DOI: 10.21105/joss.05562

High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

Autorzy: Anass Benayad, Diddo Diddens, Andreas Heuer, Anand Narayanan Krishnamoorthy, Moumita Maiti, Frederic Le Cras, Maxime Legallais, Fuzhan Rahmanian, Yuyoung Shin, Helge Stein, Martin Winter, Christian Wölke, Peng Yan, Isidora Cekic-Laskovic
Opublikowane w: Advanced Energy Materials, 2021, ISSN 1614-6840
Wydawca: Wiley
DOI: 10.1002/aenm.202102678

Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

Autorzy: Benjamin H. Sjølin; Peter B. Jørgensen; Andrea Fedrigucci; Tejs Vegge; Arghya Bhowmik; Ivano E. Castelli
Opublikowane w: Batteries and Supercaps, Numer 6 (6), 2023, Strona(/y) e202300041, ISSN 2566-6223
Wydawca: Wiley-VCH
DOI: 10.1002/batt.202300041

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Autorzy: Dirk Bakowies, O. Anatole von Lilienfeld
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/8, 2021, Strona(/y) 4872-4890, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.1c00474

Cascading Degradations Artificially Improving the Lifetime of Li-ion Full Cells using DMC-based Highly Concentrated Electrolyte

Autorzy: V. Meunier, F. Capone, R. Dedryvère, A. Grimaud
Opublikowane w: J. Electrochem. Soc., Numer 170, 2023, Strona(/y) 060551, ISSN 1945-7111
Wydawca: The Electrochemical Society
DOI: 10.1149/1945-7111/ace031

Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Autorzy: Trezza, Giovanni; Chiavazzo, Eliodoro
Opublikowane w: Materials Today Communications, Numer 36, 2023, Strona(/y) 106579, ISSN 2352-4928
Wydawca: Elsevier BV
DOI: 10.1016/j.mtcomm.2023.106579

NeuralNEB—neural networks can find reaction paths fast

Autorzy: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Peter Bjørn Jørgensen; Ole Winther
Opublikowane w: Machine Learning: Science and Technology, Numer 3, 2022, Strona(/y) 045022, ISSN 2632-2153
Wydawca: IOP Publishing
DOI: 10.1088/2632-2153/aca23e

Fast formation of anode-free Li–metal batteries by pulsed current

Autorzy: Katarina Cicvarić, Sebastian Pohlmann, Bojing Zhang, Fuzhan Rahmanian, Leon Merker, Miran Gaberšček, Helge Sören Stein
Opublikowane w: Physical Chemistry Chemical Physics, Numer 26, 2024, Strona(/y) 14713-14720, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d4cp00775a

Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations

Autorzy: Monika Vogler, Simon Krarup Steensen, Francisco Fernando Ramírez, Leon Merker, Jonas Busk, Johan Martin Carlsson, Laura Hannemose Rieger, Bojing Zhang, François Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyani, Stefan Fuchs, Alexey Sanin, Miran Gaberšček, Ivano Eligio Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik, Helge Sören Stein
Opublikowane w: Advanced Energy Materials, Numer 14, 2025, ISSN 1614-6832
Wydawca: Wiley-VCH Verlag
DOI: 10.1002/aenm.202403263

Single Versus Blended Electrolyte Additives: Impact of a Sulfur‐Based Electrolyte Additive on Electrode Cross‐Talk and Electrochemical Performance of LiNiO2||Graphite Cells

Autorzy: Christian Wölke, Anass Benayad, Thanh‐Loan Lai, Felix Hanke, Giorgio Baraldi, María Echeverría, Ekin Esen, Elixabete Ayerbe, Alex R. Neale, Jacqui Everitt, Laurence J. Hardwick, Peng Yan, Marcin Poterała, Władysław Wieczorek, Martin Winter, Isidora Cekic‐Laskovic
Opublikowane w: Advanced Energy Materials, Numer 2402152, 2024, ISSN 1614-6832
Wydawca: Wiley-VCH Verlag
DOI: 10.1002/aenm.202402152

Ab Initio Machine Learning in Chemical Compound Space

Autorzy: Bing Huang, O. Anatole von Lilienfeld
Opublikowane w: Chemical Reviews, Numer 121/16, 2021, Strona(/y) 10001-10036, ISSN 0009-2665
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

Neural network ansatz for periodic wave functions and the homogeneous electron gas

Autorzy: Max Wilson, Saverio Moroni, Markus Holzmann, Nicholas Gao, Filip Wudarski, Tejs Vegge, Arghya Bhowmik
Opublikowane w: Phys. Rev. B, Numer 107, 2023, Strona(/y) 235139, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.1103/physrevb.107.235139

OSSCAR, an open platform for collaborative development of computational tools for education in science

Autorzy: D. Du, T. J. Baird, S. Bonella, G. Pizzi
Opublikowane w: Computer Physics Communications, Numer 282, 2023, Strona(/y) 108546, ISSN 0010-4655
Wydawca: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

Phase-field investigation of lithium electrodeposition under different applied overpotentials and operating temperatures

Autorzy: Joonyeob Jeon; Gil Ho Yoon; Tejs Vegge; Jin Hyun Chang
Opublikowane w: ACS Appl. Mater. Interfaces, 2022, ISSN 1944-8244
Wydawca: American Chemical Society
DOI: 10.1021/acsami.2c00900

Attention towards chemistry agnostic and explainable battery lifetime prediction

Autorzy: Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel, Leon Merker, Balazs B. Berkes, Leah Nuss, Helge Sören Stein
Opublikowane w: npj Computational Materials, Numer 10, 2024, ISSN 2057-3960
Wydawca: Springer Nature
DOI: 10.1038/s41524-024-01286-7

Deconvoluting the benefits of porosity distribution in layered electrodes on the electrochemical performance of Li-ion batteries

Autorzy: Abbos Shodiev, Mehdi Chouchane, Miran Gaberscek, Oier Arcelus, Jiahui Xu, Hassan Oularbi, Jia Yu, Jianlin Li, Mathieu Morcrette, Alejandro A. Franco
Opublikowane w: Energy Storage Materials, Numer 47, 2022, Strona(/y) 462-471, ISSN 2405-8289
Wydawca: Elsevier
DOI: 10.1016/j.ensm.2022.01.058

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions.

Autorzy: Ardita Kilaj; Jia Wang; Patrik Straňák; Max Schwilk; Max Schwilk; Uxía Rivero; Lei Xu; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld; Jochen Küpper; Stefan Willitsch
Opublikowane w: Nature Communications, Numer 12, 2021, Strona(/y) 6047, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.3204/pubdb-2021-02598

Design of workflows for crosstalk detection and lifetime deviation onset in Li-ion batteries

Autorzy: Valentin Meunier, Matheus Leal De Souza, Mathieu Morcrette, Alexis Grimaud
Opublikowane w: Joule, Numer 7, 2022, Strona(/y) 42-56, ISSN 2542-4351
Wydawca: Cell Press
DOI: 10.1016/j.joule.2022.12.004

Utilizing active learning to accelerate segmentation of microstructures with tiny annotation budgets

Autorzy: Laura Hannemose Rieger, François Cadiou, Quentin Jacquet, Victor Vanpeene, Julie Villanova, Sandrine Lyonnard, Tejs Vegge, Arghya Bhowmik
Opublikowane w: Energy Storage Materials, Numer 73, 2024, Strona(/y) 103785, ISSN 2405-8297
Wydawca: Elsevier
DOI: 10.1016/j.ensm.2024.103785

Time and Space Resolved Operando Synchrotron X-Ray and Neutron Diffraction Study of Nmc811/Si-Gr 5 Ah Pouch Cells

Autorzy: Kristoffer Visti Graae; Xinyu Li; Daniel Risskov Sørensen; Elixabete Ayerbe; Iker Boyano; Denis Sheptyakov; Mads Ry Vogel Jørgensen; Poul Norby
Opublikowane w: Journal of Power Sources, Numer 570, 2023, Strona(/y) 232993, ISSN 1873-2755
Wydawca: Elsevier
DOI: 10.1016/j.jpowsour.2023.232993

Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

Autorzy: Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge
Opublikowane w: Machine Learning: Science and Technology, Numer 3, 2022, Strona(/y) 015012, ISSN 2632-2153
Wydawca: IOP
DOI: 10.1088/2632-2153/ac3eb3

Training sets based on uncertainty estimates in the cluster-expansion method

Autorzy: David Kleiven; Jaakko Akola; Andrew A Peterson; Tejs Vegge; Jin Hyun Chang
Opublikowane w: JPhys Energy, Numer 3, 2021, Strona(/y) 034012, ISSN 2515-7655
Wydawca: IOPscience
DOI: 10.1088/2515-7655/abf9ef

Transition1x - a dataset for building generalizable reactive machine learning potentials

Autorzy: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Jonas Busk; Ole Winther
Opublikowane w: Scientific Data, Numer 9, 2022, ISSN 2052-4463
Wydawca: Springer Nature
DOI: 10.1038/s41597-022-01870-w

Functional data-driven framework for fast forecasting of electrode slurry rheology simulated by molecular dynamics

Autorzy: Marc Duquesnoy; Teo Lombardo; Fernando Caro; Florent Haudiquez; Alain C. Ngandjong; Jiahui Xu; Hassan Oularbi; Alejandro A. Franco
Opublikowane w: npj Computational Materials, Numer 8, 2022, ISSN 2057-3960
Wydawca: Nature Publishing Group
DOI: 10.1038/s41524-022-00819-2

Towards better and smarter batteries by combining AI with multisensory and self-healing approaches

Autorzy: Tejs Vegge, Jean-Marie Tarascon and Kristina Edström
Opublikowane w: Adv. Energy Mater., Numer 11, 2021, Strona(/y) 2100362, ISSN 1614-6840
Wydawca: Wiley-VCH GmbH
DOI: 10.1002/aenm.202100362

Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy

Autorzy: Ida Källquist; Ronan Le Ruyet; Haidong Liu; Ronnie Mogensen; Ming-Tao Lee; Kristina Edström; Andrew J. Naylor
Opublikowane w: J. Mater. Chem. A, Numer 10, 2022, Strona(/y) 19466-19505, ISSN 1364-5501
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2ta03242b

Materials funnel 2.0 – data-driven hierarchical search for exploration of vast chemical spaces

Autorzy: Raul Ortega Ochoa; Bardi Benediktsson; Renata Sechi; Peter Bjørn Jørgensen; Arghya Bhowmik
Opublikowane w: Journal of Materials Chemistry A, Numer 11, 2023, Strona(/y) 26551, ISSN 2050-7496
Wydawca: The royal society of chemistry
DOI: 10.1039/d3ta05860c

Phase Separating Electrode Materials – Chemical Inductors?

Autorzy: Klemen Zelič; Igor Mele; Arghya Bhowmik; Tomaž Katrašnik
Opublikowane w: Energy storage materials, Numer 56, 2023, Strona(/y) 489-494, ISSN 2405-8297
Wydawca: Elsevier
DOI: 10.1016/j.ensm.2023.01.008

Towards autonomous high-throughput multiscale modelling of battery interfaces

Autorzy: Zeyu Deng; Vipin Kumar; Felix T. Bölle; Fernando Caro; Alejandro A. Franco; Ivano E. Castelli; Pieremanuele Canepa; Zhi Wei Seh
Opublikowane w: Energy & Environmental Science, Numer 15, 2022, Strona(/y) 579-594, ISSN 1754-5706
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1ee02324a

Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent

Autorzy: I.-B. Magdău, D.J. Arismendi-Arrieta, H.E. Smith, C.P. Grey, K. Hermansson, G Csányi
Opublikowane w: npj Computational Materials, Numer 9, 2023, Strona(/y) 146, ISSN 2057-3960
Wydawca: Springer Nature
DOI: 10.1038/s41524-023-01100-w

Machine learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes

Autorzy: Abbos Shodiev; Abbos Shodiev; Marc Duquesnoy; Marc Duquesnoy; Oier Arcelus; Oier Arcelus; Mehdi Chouchane; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Opublikowane w: Journal of Power Sources, Numer 511, 2021, Strona(/y) 230384, ISSN 0378-7753
Wydawca: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230384

Data Management Plans: the Importance of Data Management in the BIG-MAP Project

Autorzy: Ivano Eligio Castelli, Daniel J. Arismendi-Arrieta, Arghya Bhowmik, Isidora Cekic-Laskovic, Simon Clark, Robert Dominko, Eibar Flores, Jackson Flowers, Karina Ulvskov Frederiksen, Jesper Friis, Alexis Grimaud, Karin Vels Hansen, Laurence J. Hardwick, Kersti Hermansson, Lukas Königer, Hanne Lauritzen, Frédéric Le Cras, Hongjiao Li, Sandrine Lyonnard, Henning Lorrmann, Nicola Marzari, Leszek Nied
Opublikowane w: Batteries & Supercaps, Numer 4, 2021, Strona(/y) 1803–1812, ISSN 2566-6223
Wydawca: Wiley-VCH on behalf of Chemistry Europe
DOI: 10.1002/batt.202100117

An Overview on Transport Phenomena within Solid Electrolyte Interphase and Their Impact on the Performance and Durability of Lithium-Ion Batteries

Autorzy: Roberta Cappabianca; Paolo De Angelis; Matteo Fasano; Eliodoro Chiavazzo; Pietro Asinari
Opublikowane w: Energies, Numer 16 (13), 2023, Strona(/y) 5003, ISSN 1996-1073
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/en16135003

Unravelling degradation mechanisms and overpotential sources in aged and non-aged batteries: A non-invasive diagnosis

Autorzy: Williams Agyei Appiah, Laura Hannemose Rieger, Eibar Flores, Tejs Vegge, Arghya Bhowmik
Opublikowane w: Journal of Energy Storage, Numer 84, 2024, Strona(/y) 111000, ISSN 2352-1538
Wydawca: Elsevier
DOI: 10.1016/j.est.2024.111000

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Autorzy: Paolo De Angelis, Roberta Cappabianca, Matteo Fasano, Pietro Asinari, Eliodoro Chiavazzo
Opublikowane w: Scientific Reports, Numer 14, 2024, Strona(/y) 978, ISSN 2045-2322
Wydawca: Nature Publishing Group
DOI: 10.1038/s41598-023-50978-5

Selected machine learning of HOMO-LUMO gaps with improved data-efficiency.

Autorzy: Bernard Mazouin; Alexandre Alain Schöpfer; O. Anatole von Lilienfeld
Opublikowane w: Materials Advances, Numer 3, 2022, Strona(/y) 8306-8316, ISSN 2633-5409
Wydawca: Royal society of chemistry
DOI: 10.1039/d2ma00742h

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes

Autorzy: Giovanni Pireddu, Connie Fairchild, Samuel Niblett, Stephen J. Cox, Benjamin Rotenberg
Opublikowane w: PNAS, Numer 121 (18), 2023, Strona(/y) e2318157121, ISSN 1091-6490
Wydawca: National Academy of Sciences
DOI: 10.26434/chemrxiv-2023-2ccrw

Reactive molecular dynamics simulations of lithium-ion battery electrolyte degradation

Autorzy: Y. Mabrouk, N. Safaei, F. Hanke, J. M. Carlsson, D. Diddens, A. Heuer
Opublikowane w: Scientific Reports, Numer 14, 2024, Strona(/y) 10281, ISSN 2045-2322
Wydawca: Nature Publishing Group
DOI: 10.1038/s41598-024-60063-0

Sensitivity analysis methodology for battery degradation models

Autorzy: Williams Agyei Appiah, Jonas Busk, Tejs Vegge, Arghya Bhowmik
Opublikowane w: Electrochimica Acta, Numer Vol 439, 2023, Strona(/y) 141430, ISSN 0013-4686
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2022.141430

High‐Throughput Experimentation Unveils Composition – Structure – Conductivity Relationships in the Extended LiPON System

Autorzy: William Berthou, Maxime Legallais, Stéphanie Sorieul, Gunay Yildirim, Bruno Bousquet, Vincent Motto‐Ros, Frédéric Le Cras
Opublikowane w: Advanced Energy Materials, Numer 2400656, 2024, ISSN 1614-6832
Wydawca: Wiley-VCH Verlag
DOI: 10.1002/aenm.202400656

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

Autorzy: Rasmus Andersson, Oleg Borodin, Patrik Johansson
Opublikowane w: Journal of The Electrochemical Society, Numer 169, 2022, Strona(/y) 100540, ISSN 0013-4651
Wydawca: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac96af

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

Autorzy: Konstantin Karandashev, Jan Weinreich, Stefan Heinen, Daniel Jose Arismendi Arrieta, Guido Falk von Rudorff, Kersti Hermansson, and O. Anatole von Lilienfeld
Opublikowane w: J. Chem. Theory Comput., Numer 19 (23), 2023, Strona(/y) 8861–8870, ISSN 1549-9626
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.3c00822

Modeling the Solid Electrolyte Interphase - Machine Learning as a Game Changer?

Autorzy: D Diddens, WA Appiah, Y Mabrouk, A Heuer, T Vegge, A Bhowmik
Opublikowane w: Advanced Materials Interfaces, 2022, ISSN 2196-7350
Wydawca: Wiley
DOI: 10.1002/admi.202101734

Machine learning for optimal electrode wettability in lithium ion batteries

Autorzy: Amina El Malki, Mark Asch, Oier Arcelus, Abbos Shodiev, Jia Yu, Alejandro A. Franco
Opublikowane w: Journal of Power Sources Advances, Numer 20, 2023, Strona(/y) 100114, ISSN 2666-2485
Wydawca: Elsevier
DOI: 10.1016/j.powera.2023.100114

Strain and collapse during lithiation of layered transition metal oxides: a unified picture

Autorzy: Thibaut Jousseaume, Jean-François Colin, Marion Chandesris, Sandrine Lyonnard, Samuel Tardif
Opublikowane w: Energy & Environmental Science, 2024, ISSN 1754-5706
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3ee04115h

Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives

Autorzy: Duncan Atkins; Elixabete Ayerbe; Anass Benayad; Federico G. Capone; Ennio Capria; Ivano E. Castelli; Isidora Cekic‐Laskovic; Raul Ciria; Lenart Dudy; Kristina Edström; Mark R. Johnson; Hongjiao Li; Juan Maria Garcia Lastra; Matheus Leal De Souza; Valentin Meunier; Mathieu Morcrette; Harald Reichert; Patrice Simon; Jean‐Pascal Rueff; Jonas Sottmann; Wolfgang Wenzel; Alexis Grimaud
Opublikowane w: Advanced Energy Materials, 2021, Strona(/y) 2102687, ISSN 1614-6840
Wydawca: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102687

Brokering between tenants for demonstration of an international materials acceleration platform

Autorzy: M. Vogler, J. Busk, H. Hajiyani, P.B. Jørgensen, N. Safaei, I.E. Castelli, F.F. Ramirez, J. Carlsson, G. Pizzi, S. Clark, F. Hanke, A. Bhowmik, H.S. Stein
Opublikowane w: Matter, Numer 6 (9), 2023, Strona(/y) 2647-2665, ISSN 2590-2385
Wydawca: Cellpress
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Principles of the Battery Data Genome

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Electrochemistry Visualization Tool to Support the Electrochemical Analysis of Batteries

Autorzy: M.L. de Souza, M. Duquesnoy, M. Morcrette, A.A. Franco
Opublikowane w: Batteries and supercaps, 2022, ISSN 2566-6223
Wydawca: Wiley
DOI: 10.1002/batt.202200378

Perspectives on manufacturing simulations of Li-S battery cathodes

Autorzy: Oier Arcelus; Alejandro A Franco
Opublikowane w: J. Phys. Energy, Numer 4, 2022, Strona(/y) 011002, ISSN 2515-7655
Wydawca: IOP Publishing
DOI: 10.1088/2515-7655/ac4ac3

wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows

Autorzy: Elena Gelžinytė, Simon Wengert, Tamás K. Stenczel, Hendrik H. Heenen, Karsten Reuter, Gábor Csányi, Noam Bernstein
Opublikowane w: The Journal of Chemical Physics, Numer 159, 2023, Strona(/y) 124801, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0156845

Toward Operando Characterization of Interphases in Batteries

Autorzy: Maibach, Julia; Rizell, Josef; Matic, Aleksandar; Mozhzhukhina, Nataliia
Opublikowane w: ACS Materials Letters, Numer 5 (9), 2023, Strona(/y) 2431–2444, ISSN 2639-4979
Wydawca: American Chemical Society
DOI: 10.1021/acsmaterialslett.3c00207

Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space.

Autorzy: Stefan Heinen; Stefan Heinen; Guido Falk von Rudorff; Guido Falk von Rudorff; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld
Opublikowane w: Journal of Chemical Physics, Numer 155, 2021, Strona(/y) 064105, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0059742

How beam damage can skew synchrotron operando studies of batteries

Autorzy: T. Jousseaume, J.-F. Colin, M. Chandesris, S. Lyonnard, S. Tardif
Opublikowane w: ACS Energy Letters, Numer 8 (8), 2023, Strona(/y) 3323-3329, ISSN 2380-8195
Wydawca: American Chemical Society
DOI: 10.1021/acsenergylett.3c00815

Computationally Efficient Quasi-3D Model of a Secondary Electrode Particle for Enhanced Prediction Capability of the Porous Electrode Model

Autorzy: Klemen Zelič; Tomaž Katrašnik
Opublikowane w: Journal of The Electrochemical Society, Numer 169, 2022, Strona(/y) 040522, ISSN 1945-7111
Wydawca: IOP Science
DOI: 10.1149/1945-7111/ac6323

Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials

Autorzy: Siwoo Lee, Stefan Heinen, Danish Khan, O Anatole von Lilienfeld
Opublikowane w: Machine Learning: Science and Technology, Numer 5, 2024, Strona(/y) 015052, ISSN 2632-2153
Wydawca: IOPScience
DOI: 10.1088/2632-2153/ad2f52

Mechanistic understanding of the correlation between structure and dynamics of liquid carbonate electrolytes: Impact of polarization

Autorzy: M. Maiti, A. N. Krishnamoorthy, Y. Mabrouk, N. Mozhzhukhina, A. Matic, D. Diddens and A. Heuer
Opublikowane w: Phys. Chem. Chem. Phys., 2023, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3cp01236k

Jahn–Teller Distortions and Phase Transitions in LiNiO2: Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction

Autorzy: Annalena R. Genreith-Schriever, Alexandra Alexiu, George S. Phillips, Chloe S. Coates, Liam A. V. Nagle-Cocco, Joshua D. Bocarsly, Farheen N. Sayed, Siân E. Dutton, and Clare P. Grey
Opublikowane w: Chem. Mater., 2024, ISSN 0897-4756
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemmater.3c02413

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Autorzy: Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Opublikowane w: Nature Communications, 2021, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-021-24525-7

Resolving the Role of Configurational Entropy in Improving Cycling Performance of Multicomponent Hexacyanoferrate Cathodes for Sodium-Ion Batteries

Autorzy: Yanjiao Ma, Yang Hu,Yohanes Pramudya, Thomas Diemant, Qingsong Wang, Damian Goonetilleke, Yushu Tang, Bei Zhou, Horst Hahn, Wolfgang Wenzel, Maximilian Fichtner, Yuan Ma, Ben Breitung, Torsten Brezesinski
Opublikowane w: Advanced Functional Materials, Numer 32, 2022, Strona(/y) 2202372, ISSN 1616-301X
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202202372

Revealing how internal sensors in a smart battery impact the local graphite lithiation mechanism

Autorzy: Annabel Olgo, Sylvie Genies, Romain Franchi, Cédric Septet, Quentin Jacquet, Quentin Berrod, Rasmus Palm, Pascale Chenevier, Elise Villemin, Claire Villevieille, Nils Blanc, Samuel Tardif, Olivier Raccurt, Sandrine Lyonnard
Opublikowane w: Nature Communications, Numer 15, 2025, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-024-54656-6

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