Battery Interface Genome - Materials Acceleration Platform | BIG-MAP | Project | Results | H2020 | CORDIS

Deliverables

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.

Publications

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

Author(s): Bhowmik, Berecibar, Casas-Cabanas, Csanyi, Dominko, Hermansson, Palacin, Stein, Vegge
Published in: Advanced Energy Materials, 2021, ISSN 1614-6840
Publisher: Wiley
DOI: 10.1002/aenm.202102698

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

Author(s): Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic and Arghya Bhowmik
Published in: Digital Discovery, Issue 1, 2022, Page(s) 440-447, ISSN 2635-098X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2dd00027j

An orbital-based representation for accurate quantum machine learning

Author(s): Konstantin Karandashev, O. Anatole von Lilienfeld
Published in: J. Chem. Phys., Issue 156, 2022, Page(s) 114101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0083301

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

Author(s): 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
Published in: Advanced Energy Materials, 2021, ISSN 1614-6840
Publisher: Wiley
DOI: 10.1002/aenm.202102678

Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

Author(s): Benjamin H. Sjølin; Peter B. Jørgensen; Andrea Fedrigucci; Tejs Vegge; Arghya Bhowmik; Ivano E. Castelli
Published in: Batteries and Supercaps, Issue 6 (6), 2023, Page(s) e202300041, ISSN 2566-6223
Publisher: 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)

Author(s): Dirk Bakowies, O. Anatole von Lilienfeld
Published in: Journal of Chemical Theory and Computation, Issue 17/8, 2021, Page(s) 4872-4890, ISSN 1549-9618
Publisher: 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

Author(s): V. Meunier, F. Capone, R. Dedryvère, A. Grimaud
Published in: J. Electrochem. Soc., Issue 170, 2023, Page(s) 060551, ISSN 1945-7111
Publisher: The Electrochemical Society
DOI: 10.1149/1945-7111/ace031

Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Author(s): Trezza, Giovanni; Chiavazzo, Eliodoro
Published in: Materials Today Communications, Issue 36, 2023, Page(s) 106579, ISSN 2352-4928
Publisher: Elsevier BV
DOI: 10.1016/j.mtcomm.2023.106579

NeuralNEB—neural networks can find reaction paths fast

Author(s): Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Peter Bjørn Jørgensen; Ole Winther
Published in: Machine Learning: Science and Technology, Issue 3, 2022, Page(s) 045022, ISSN 2632-2153
Publisher: IOP Publishing
DOI: 10.1088/2632-2153/aca23e

Ab Initio Machine Learning in Chemical Compound Space

Author(s): Bing Huang, O. Anatole von Lilienfeld
Published in: Chemical Reviews, Issue 121/16, 2021, Page(s) 10001-10036, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

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

Author(s): Max Wilson, Saverio Moroni, Markus Holzmann, Nicholas Gao, Filip Wudarski, Tejs Vegge, Arghya Bhowmik
Published in: Phys. Rev. B, Issue 107, 2023, Page(s) 235139, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.107.235139

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

Author(s): D. Du, T. J. Baird, S. Bonella, G. Pizzi
Published in: Computer Physics Communications, Issue 282, 2023, Page(s) 108546, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

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

Author(s): Joonyeob Jeon; Gil Ho Yoon; Tejs Vegge; Jin Hyun Chang
Published in: ACS Appl. Mater. Interfaces, 2022, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.2c00900

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

Author(s): Abbos Shodiev, Mehdi Chouchane, Miran Gaberscek, Oier Arcelus, Jiahui Xu, Hassan Oularbi, Jia Yu, Jianlin Li, Mathieu Morcrette, Alejandro A. Franco
Published in: Energy Storage Materials, Issue 47, 2022, Page(s) 462-471, ISSN 2405-8289
Publisher: Elsevier
DOI: 10.1016/j.ensm.2022.01.058

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

Author(s): 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
Published in: Nature Communications, Issue 12, 2021, Page(s) 6047, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.3204/pubdb-2021-02598

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

Author(s): Valentin Meunier, Matheus Leal De Souza, Mathieu Morcrette, Alexis Grimaud
Published in: Joule, Issue 7, 2022, Page(s) 42-56, ISSN 2542-4351
Publisher: Cell Press
DOI: 10.1016/j.joule.2022.12.004

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

Author(s): Kristoffer Visti Graae; Xinyu Li; Daniel Risskov Sørensen; Elixabete Ayerbe; Iker Boyano; Denis Sheptyakov; Mads Ry Vogel Jørgensen; Poul Norby
Published in: Journal of Power Sources, Issue 570, 2023, Page(s) 232993, ISSN 1873-2755
Publisher: Elsevier
DOI: 10.1016/j.jpowsour.2023.232993

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

Author(s): Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge
Published in: Machine Learning: Science and Technology, Issue 3, 2022, Page(s) 015012, ISSN 2632-2153
Publisher: IOP
DOI: 10.1088/2632-2153/ac3eb3

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

Author(s): David Kleiven; Jaakko Akola; Andrew A Peterson; Tejs Vegge; Jin Hyun Chang
Published in: JPhys Energy, Issue 3, 2021, Page(s) 034012, ISSN 2515-7655
Publisher: IOPscience
DOI: 10.1088/2515-7655/abf9ef

Transition1x - a dataset for building generalizable reactive machine learning potentials

Author(s): Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Jonas Busk; Ole Winther
Published in: Scientific Data, Issue 9, 2022, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-022-01870-w

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

Author(s): Marc Duquesnoy; Teo Lombardo; Fernando Caro; Florent Haudiquez; Alain C. Ngandjong; Jiahui Xu; Hassan Oularbi; Alejandro A. Franco
Published in: npj Computational Materials, Issue 8, 2022, ISSN 2057-3960
Publisher: Nature Publishing Group
DOI: 10.1038/s41524-022-00819-2

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

Author(s): Tejs Vegge, Jean-Marie Tarascon and Kristina Edström
Published in: Adv. Energy Mater., Issue 11, 2021, Page(s) 2100362, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202100362

Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy

Author(s): Ida Källquist; Ronan Le Ruyet; Haidong Liu; Ronnie Mogensen; Ming-Tao Lee; Kristina Edström; Andrew J. Naylor
Published in: J. Mater. Chem. A, Issue 10, 2022, Page(s) 19466-19505, ISSN 1364-5501
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2ta03242b

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

Author(s): Raul Ortega Ochoa; Bardi Benediktsson; Renata Sechi; Peter Bjørn Jørgensen; Arghya Bhowmik
Published in: Journal of Materials Chemistry A, Issue 11, 2023, Page(s) 26551, ISSN 2050-7496
Publisher: The royal society of chemistry
DOI: 10.1039/d3ta05860c

Phase Separating Electrode Materials – Chemical Inductors?

Author(s): Klemen Zelič; Igor Mele; Arghya Bhowmik; Tomaž Katrašnik
Published in: Energy storage materials, Issue 56, 2023, Page(s) 489-494, ISSN 2405-8297
Publisher: Elsevier
DOI: 10.1016/j.ensm.2023.01.008

Towards autonomous high-throughput multiscale modelling of battery interfaces

Author(s): Zeyu Deng; Vipin Kumar; Felix T. Bölle; Fernando Caro; Alejandro A. Franco; Ivano E. Castelli; Pieremanuele Canepa; Zhi Wei Seh
Published in: Energy & Environmental Science, Issue 15, 2022, Page(s) 579-594, ISSN 1754-5706
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1ee02324a

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

Author(s): I.-B. Magdău, D.J. Arismendi-Arrieta, H.E. Smith, C.P. Grey, K. Hermansson, G Csányi
Published in: npj Computational Materials, Issue 9, 2023, Page(s) 146, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-023-01100-w

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

Author(s): Abbos Shodiev; Abbos Shodiev; Marc Duquesnoy; Marc Duquesnoy; Oier Arcelus; Oier Arcelus; Mehdi Chouchane; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Published in: Journal of Power Sources, Issue 511, 2021, Page(s) 230384, ISSN 0378-7753
Publisher: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230384

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

Author(s): 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
Published in: Batteries & Supercaps, 2021, ISSN 2566-6223
Publisher: 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

Author(s): Roberta Cappabianca; Paolo De Angelis; Matteo Fasano; Eliodoro Chiavazzo; Pietro Asinari
Published in: Energies, Issue 16 (13), 2023, Page(s) 5003, ISSN 1996-1073
Publisher: 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

Author(s): Williams Agyei Appiah, Laura Hannemose Rieger, Eibar Flores, Tejs Vegge, Arghya Bhowmik
Published in: Journal of Energy Storage, Issue 84, 2024, Page(s) 111000, ISSN 2352-1538
Publisher: Elsevier
DOI: 10.1016/j.est.2024.111000

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

Author(s): Paolo De Angelis, Roberta Cappabianca, Matteo Fasano, Pietro Asinari, Eliodoro Chiavazzo
Published in: Scientific Reports, Issue 14, 2024, Page(s) 978, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-023-50978-5

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

Author(s): Bernard Mazouin; Alexandre Alain Schöpfer; O. Anatole von Lilienfeld
Published in: Materials Advances, Issue 3, 2022, Page(s) 8306-8316, ISSN 2633-5409
Publisher: Royal society of chemistry
DOI: 10.1039/d2ma00742h

Sensitivity analysis methodology for battery degradation models

Author(s): Williams Agyei Appiah, Jonas Busk, Tejs Vegge, Arghya Bhowmik
Published in: Electrochimica Acta, Issue Vol 439, 2023, Page(s) 141430, ISSN 0013-4686
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2022.141430

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

Author(s): Rasmus Andersson, Oleg Borodin, Patrik Johansson
Published in: Journal of The Electrochemical Society, Issue 169, 2022, Page(s) 100540, ISSN 0013-4651
Publisher: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac96af

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

Author(s): Konstantin Karandashev, Jan Weinreich, Stefan Heinen, Daniel Jose Arismendi Arrieta, Guido Falk von Rudorff, Kersti Hermansson, and O. Anatole von Lilienfeld
Published in: J. Chem. Theory Comput., Issue 19 (23), 2023, Page(s) 8861–8870, ISSN 1549-9626
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00822

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

Author(s): D Diddens, WA Appiah, Y Mabrouk, A Heuer, T Vegge, A Bhowmik
Published in: Advanced Materials Interfaces, 2022, ISSN 2196-7350
Publisher: Wiley
DOI: 10.1002/admi.202101734

Machine learning for optimal electrode wettability in lithium ion batteries

Author(s): Amina El Malki, Mark Asch, Oier Arcelus, Abbos Shodiev, Jia Yu, Alejandro A. Franco
Published in: Journal of Power Sources Advances, Issue 20, 2023, Page(s) 100114, ISSN 2666-2485
Publisher: Elsevier
DOI: 10.1016/j.powera.2023.100114

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

Author(s): Thibaut Jousseaume, Jean-François Colin, Marion Chandesris, Sandrine Lyonnard, Samuel Tardif
Published in: Energy & Environmental Science, 2024, ISSN 1754-5706
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3ee04115h

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

Author(s): 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
Published in: Advanced Energy Materials, 2021, Page(s) 2102687, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102687

Brokering between tenants for demonstration of an international materials acceleration platform

Author(s): 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
Published in: Matter, Issue 6 (9), 2023, Page(s) 2647-2665, ISSN 2590-2385
Publisher: Cellpress
DOI: 10.1016/j.matt.2023.07.016

Principles of the Battery Data Genome

Author(s): L. Ward, S. Babinec, E.J. Dufek, D.A. Howey, V. Viswanathan, M. Aykol, D.A.C. Beck, B. Blaiszik, B.-R. Chen, G. Crabtree, S. Clark, V. De Angelis, P. Dechent, M. Dubarry, E.E. Eggleton, D.P. Finegan, I. Foster, C.B. Gopal, P.K. Herring, V.W. Hu, N.H. Paulson, Y. Preger, D. Uwe-Sauer, K. Smith, S.W. Snyder, S. Sripad, T.R. Tanim, L. Teo
Published in: Joule, Issue 6, 2022, Page(s) 2253-2271, ISSN 2542-4351
Publisher: Cellpress
DOI: 10.1016/j.joule.2022.08.008

Artificial Intelligence Applied to Battery Research: Hype or Reality?

Author(s): Teo Lombardo; Marc Duquesnoy; Hassna El-Bouysidy; Fabian Årén; Alfonso Gallo-Bueno; Peter Bjørn Jørgensen; Arghya Bhowmik; Arnaud Demortière; Elixabete Ayerbe; Francisco Alcaide; Marine Reynaud; Javier Carrasco; Alexis Grimaud; Chao Zhang; Tejs Vegge; Patrik Johansson; Alejandro A. Franco
Published in: Chemical Reviews, 2021, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00108

NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform

Author(s): Luc Patiny; Hamed Musallam; Alejandro Bolaños; Michaël Zasso; Julien Wist; Metin Karayilan; Eva Ziegler; Johannes C Liermann; Nils E Schlörer
Published in: Beilstein J. Org. Chem., Issue 20, 2024, Page(s) 25-31, ISSN 1860-5397
Publisher: Beilstein-Institut
DOI: 10.3762/bjoc.20.4

Electrochemical Protocols to Assess the Effects of Dissolved Transition Metal in Graphite/LiNiO<sub>2</sub> Cells Performance

Author(s): Valentin Meunier; Matheus Leal De Souza; Mathieu Morcrette; Alexis Grimaud
Published in: Journal of The Electrochemical Society, Issue 169, 2022, Page(s) 070506, ISSN 0013-4651
Publisher: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac7e7a

Designing electrode architectures to facilitate electrolyte infiltration for lithium-ion batteries

Author(s): Abbos Shodiev; Franco M. Zanotto; Jia Yu; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Published in: Energy Storage Materials, Issue 49, 2022, Page(s) 268-277, ISSN 2405-8297
Publisher: Elsevier B.V.
DOI: 10.1016/j.ensm.2022.03.049

The potential of scanning electrochemical probe microscopy and scanning droplet cells in battery research

Author(s): Sven Daboss, Fuzhan Rahmanian, Helge Stein, Christine Kranz
Published in: Electrochemical Science Advances, 2021, ISSN 2698-5977
Publisher: Wiley
DOI: 10.1002/elsa.202100122

Enabling Modular Autonomous Feedback-Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Author(s): Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, John M. Gregoire, Helge S. Stein
Published in: Advanced Materials interfaces, Issue 9, 2022, Page(s) 2101987, ISSN 2196-7350
Publisher: Wiley-VCH GmbH
DOI: 10.1002/admi.202101987

Near Infrared Sensor Setup for General Interface Detection in Automatic Liquid-Liquid Extraction Processes

Author(s): R. Moreno, A. Faina and K. Stoy
Published in: IEEE Sensors Journal, Issue vol. 22, no. 10, 2022, Page(s) 9857-9867, ISSN 1530-437X
Publisher: Institute of Electrical and Electronics Engineers
DOI: 10.1109/jsen.2022.3164188

Robotic cell assembly to accelerate battery research

Author(s): Bojing Zhang; Leon Merker; Alexey Sanin; Helge S. Stein
Published in: Digital Discovery, Issue 1, 2022, Page(s) 733, ISSN 2635-098X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2dd00046f

Blended-salt electrolyte design for advanced NMC811ǁGraphite cell performance

Author(s): Peng Yan, Mykhailo Shevchuk, Christian Wölke, Felix Pfeiffer, Debbie Berghus, Masoud Baghernejad, Gerd-Volker Röschenthaler, Martin Winter, Isidora Cekic-Laskovic
Published in: Small Structures, Issue 2300425, 2023, ISSN 2688-4062
Publisher: Wiley-VCH GmbH
DOI: 10.1002/sstr.202300425

Ionic conductivity, viscosity, and self-diffusion coefficients of novel imidazole salts for lithium-ion battery electrolytes

Author(s): Anna Szczęsna-Chrzan; Monika Vogler; Peng Yan; Grażyna Zofia Żukowska; Christian Wölke; Agnieszka Ostrowska; Sara Szymańska; Marek Marcinek; Martin Winter; Isidora Cekic-Laskovic; Władysław Wieczorek; Helge S. Stein
Published in: Journal of Materials Chemistry A, Issue 11, 2023, Page(s) 13483-13492, ISSN 2050-7496
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3ta01217d

A Fully-Reduced, Highly-Disordered Nitride-Halide Electrolyte for Solid-State Batteries with Lithium-Metal Anodes

Author(s): Victor Landgraf; Theodosios Famprikis; Joris de Leeuw; Lars Johannes Bannenberg; Swapna Ganapathy; Marnix Wagemaker
Published in: Applied Energy Materials, Issue 6, 2023, Page(s) 1661−1672, ISSN 2574-0962
Publisher: ACS Publications
DOI: 10.1021/acsaem.2c03551

Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

Author(s): Anand Narayanan Krishnamoorthy, Christian Wölke, Diddo Diddens, Moumita Maiti, Youssef Mabrouk, Peng Yan, Mariano Grünebaum, Martin Winter, Andreas Heuer, Isidora Cekic-Laskovic
Published in: Chemistry Methods, Issue 2, 2022, Page(s) e20220000, ISSN 2628-9725
Publisher: Wiley-VCH GmbH
DOI: 10.1002/cmtd.202200008

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

Author(s): Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Published in: The Journal of Chemical Physics, Issue 154/13, 2021, Page(s) 134113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0041548

The effect of doping process route on LiNiO2 cathode material properties

Author(s): S.L. Dreyer, P. Kurzhals, S.B. Seiffert, P. Müller, A. Kondrakov, T. Brezesinski, J. Janek
Published in: J. Electrochem. Soc., Issue 170, 2023, Page(s) 060530, ISSN 1945-7111
Publisher: IOPScience
DOI: 10.1149/1945-7111/acdd21

Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Author(s): Jonas Busk, Mikkel N. Schmidt, Ole Winther, Tejs Vegge, Peter Bjørn Jørgensen
Published in: Phys. Chem. Chem. Phys., Issue 25, 2023, Page(s) 25828-25837, ISSN 1463-9084
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3cp02143b

Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory

Author(s): Laura Hannemose Rieger; Eibar Flores; Kristian Frellesen Nielsen; Poul Norby; Elixabete Ayerbe; Ole Winther; Tejs Vegge; Arghya Bhowmik
Published in: Digital Discovery, Issue 2, 2023, Page(s) 112–122, ISSN 2635-098X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2dd00067a

Understanding the patterns that neural networks learn from chemical spectra

Author(s): Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores
Published in: Digital discovery, Issue 2, 2023, Page(s) 1957-1968, ISSN 2635-098X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3dd00203a

Lithium ion battery electrode manufacturing model accounting for 3D realistic shapes of active material particles

Author(s): Jiahui Xu; Alain C. Ngandjong; Chaoyue Liu; Franco M. Zanotto; Oier Arcelus; Arnaud Demortière; Alejandro A. Franco
Published in: Journal of Power Sources, Issue 554, 2023, Page(s) 232294, ISSN 1873-2755
Publisher: Oxford Elsevier Ltd.
DOI: 10.1016/j.jpowsour.2022.232294

Elucidating an Atmospheric Brown Carbon Species-Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning

Author(s): Enrico Tapavicza; Guido Falk von Rudorff; David O. De Haan; Mario Contin; Christian George; Matthieu Riva; O. Anatole von Lilienfeld
Published in: Environmental Science & Technology, 2021, ISSN 0013-936X
Publisher: American Chemical Society
DOI: 10.1021/acs.est.1c00885

A Solution‐Mediated Pathway for the Growth of the Solid Electrolyte Interphase in Lithium‐Ion Batteries

Author(s): Meysam Esmaeilpour; Saibal Jana; Hongjiao Li; Mohammad Soleymanibrojeni; Wolfgang Wenzel
Published in: Advanced Energy Materials, Issue 13, 2023, Page(s) 2203966, ISSN 1614-6840
Publisher: Wiley-VCH Gmbh
DOI: 10.1002/aenm.202203966

Alchemical geometry relaxation

Author(s): Domenichini, Giorgio; von Lilienfeld, O. Anatole
Published in: J. Chem. Phys., Issue 156, 2022, Page(s) 184801, ISSN 1089-7690
Publisher: AIP Publishing
DOI: 10.1063/5.0085817

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

Author(s): Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik
Published in: J. Chem. Inf. Model., Issue 62, 2022, Page(s) 4727–4735, ISSN 1549-960X
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.2c00760

2023 Roadmap on molecular modelling of electrochemical energy materials

Author(s): Zhang, Chao; Cheng, Jun; Chen, Yiming; Chan, Maria K.Y.; Cai, Qiong; Carvalho, Rodrigo P.; Marchiori, Cleber F.N.; Brandell, D.; Araujo, C. Moyses; Chen, Ming; Ji, Xiangyu; Feng, Guang; Goloviznina, Kateryna; Serva, Alessandra; Salanne, Mathieu; Mandai, Toshihiko; Hosaka, Tomooki; Alhanash, Mirna; Johansson, Patrik; Qiu, Yun Ze; Xiao, Hai; Eikerling, Michael; Jinnouchi, Ryosuke; Melander, Marko M.
Published in: JPhys Energy, Issue 5, 2023, Page(s) 041501, ISSN 2515-7655
Publisher: IOP Publishing
DOI: 10.1088/2515-7655/acfe9b

Autonomous Visual Detection of Defects from Battery Electrode Manufacturing

Author(s): Nirmal Choudhary; Henning Clever; Robert Ludwigs; Michael Rath; Aymen Gannouni; Arno Schmetz; Tom Hülsmann; Julia Sawodny; Leon Fischer; Achim Kampker; Juergen Fleischer; Helge Sören Stein
Published in: Advanced Intelligent Systems, 2022, Page(s) 2200142, ISSN 2640-4567
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aisy.202200142

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Author(s): Miki Bonacci, Junfeng Qiao, Nicola Spallanzani, Antimo Marrazzo, Giovanni Pizzi, Elisa Molinari, Daniele Varsano, Andrea Ferretti, Deborah Prezzi
Published in: npj Computational Materials, Issue 9, 2023, Page(s) 74, ISSN 2057-3960
Publisher: Nature Publishing group
DOI: 10.1038/s41524-023-01027-2

Towards a 3D-resolved model of Si/Graphite composite electrodes from manufacturing simulations

Author(s): Chaoyue Liu, Oier Arcelus, Teo Lombardo, Hassan Oularbi, Alejandro A. Franco
Published in: Journal of Power Sources, Issue 512, 2021, Page(s) 230486, ISSN 0378-7753
Publisher: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230486

Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

Author(s): Rika Kobayashi, Theodorus P. M. Gouman, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan Huber, Carl Simon Adorf, and Leopold Talirz
Published in: J. Chem. Educ., Issue 98, 2021, Page(s) 3163–3171, ISSN 0021-9584
Publisher: American Chemical Society
DOI: 10.1021/acs.jchemed.1c00655

Conductivity experiments for electrolyte formulations and their automated analysis

Author(s): Fuzhan Rahmanian; Monika Vogler; Christian Wölke; Peng Yan; Stefan Fuchs; Martin Winter; Isidora Cekic-Laskovic; Helge Sören Stein
Published in: Scientific data, Issue 10, 2023, Page(s) 43, ISSN 2052-4463
Publisher: Nature
DOI: 10.1038/s41597-023-01936-3

Surface analysis insight note: Accounting for X-ray beam damage effects in positive electrode-electrolyte interphase investigations

Author(s): Roberto Fantin, Ambroise Van Roekeghem, Jean-Pascal Rueff, Anass Benayad
Published in: Surface and interface analysis, 2024, ISSN 0142-2421
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/sia.7294

DEST: A Simplified Model and Automated Tool for Loss of Lithium Inventory and Loss of Active Material Estimation in Li-ion Batteries

Author(s): Francisco J. Méndez-Corbacho, David Nieto-Castro, Iñaki Moreno-Artabe, Diego del Olmo, Giorgio Baraldi, Elixabete Ayerbe
Published in: ChemElectroChem, Issue 11, 2024, Page(s) e2023008, ISSN 2196-0216
Publisher: Chemistry Europe
DOI: 10.1002/celc.202300830

An active learning approach to model solid-electrolyte interphase formation in Li-ion batteries

Author(s): M. Soleymanibrojeni, C. R. Caldeira Rego, M. Esmaeilpour, W. Wenzel
Published in: J. Mater. Chem. A, 2023, ISSN 2050-7488
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3ta06054c

PRISMA: A robust and intuitive tool for high-throughput processing of chemical spectra

Author(s): Eibar Flores; Nataliia Mozhzhukhina; Xinyu Li; Poul Norby; Aleksandar Matic; Tejs Vegge
Published in: Chemistry - Methods, 2022, Page(s) e202100094, ISSN 2628-9725
Publisher: Wiley-VCH GmbH
DOI: 10.1002/cmtd.202100094

Workflow Engineering in Materials Design within the BATTERY 2030 + Project

Author(s): Joerg Schaarschmidt; Jie Yuan; Timo Strunk; Ivan Kondov; Sebastiaan P. Huber; Giovanni Pizzi; Leonid Kahle; Felix T. Bölle; Ivano E. Castelli; Tejs Vegge; Felix Hanke; Tilmann Hickel; Jörg Neugebauer; Celso R. C. Rêgo; Wolfgang Wenzel
Published in: Advanced Energy Materials, 2021, Page(s) 2102638, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102638

One-Shot Active Learning for Globally Optimal Battery Electrolyte Conductivity

Author(s): Fuzhan Rahmanian, Monika Vogler, Christian Wölke, Peng Yan, Martin Winter, Isidora Cekic-Laskovic, Helge S. Stein
Published in: Batteries and Supercaps, Issue 5, 2022, Page(s) e20220022, ISSN 2566-6223
Publisher: VCH GmbH Wiley
DOI: 10.1002/batt.202200228

Accelerating Battery Characterization Using Neutron and Synchrotron Techniques: Toward a Multi-Modal and Multi-Scale Standardized Experimental Workflow

Author(s): Duncan Atkins; Ennio Capria; Kristina Edström; Theodosios Famprikis; Alexis Grimaud; Quentin Jacquet; Mark Johnson; Aleksandar Matic; Poul Norby; Harald Reichert; Jean‐Pascal Rueff; Claire Villevieille; Marnix Wagemaker; Sandrine Lyonnard
Published in: Advanced Energy Materials, 2021, Page(s) 2102694, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102694

Rechargeable Batteries of the Future—The State of the Art from a BATTERY 2030+ Perspective

Author(s): Maximilian Fichtner; Kristina Edström; Elixabete Ayerbe; Maitane Berecibar; Arghya Bhowmik; Ivano E. Castelli; Simon Clark; Robert Dominko; Merve Erakca; Alejandro A. Franco; Alexis Grimaud; Birger Horstmann; Arnulf Latz; Henning Lorrmann; Marcel Meeus; Rekha Narayan; Frank Pammer; Janna Ruhland; Helge Stein; Tejs Vegge; Marcel Weil
Published in: Advanced Energy Materials, 2021, Page(s) 2102904, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102904

Towards a unified description of battery data

Author(s): Simon Clark, Jesper Friis, Francesca Lønstad Bleken, Casper Andersen, Eibar Flores, Martin Uhrin, Simon Stier, Marek Marcinek, Anna Szczesna-Chrzan, Miran Gaberscek, Rosa Palacin
Published in: Advanced Energy Materials, 2021, Page(s) 2102702, ISSN 1614-6840
Publisher: Wiley
DOI: 10.1002/aenm.202102702

MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods

Author(s): Surajit Nandi, Tejs Vegge & Arghya Bhowmik
Published in: Scientific data, Issue 10, 2023, Page(s) 783, ISSN 2052-4463
Publisher: Nature Publishing Group
DOI: 10.1038/s41597-023-02690-2

Accelerating the Adoption of Research Data Management Strategies

Author(s): Medina, Johanne; Ziaullah, Abdul Wahab; Heesoo Park; Castelli, Ivano E.; Shaon, Arif; Bensmail, Halima; Fedwa El-Mellouhi
Published in: Matter, Issue 5 (11), 2022, Page(s) 3614-3642, ISSN 2054-2550
Publisher: Elsevier
DOI: 10.1016/j.matt.2022.10.007

Greener, Safer and Better Performing Aqueous Binder for Positive Electrode Manufacturing of Sodium Ion Batteries

Author(s): Ruochen Xu, Venkat Pamidi, Yushu Tang, Stefan Fuchs, Helge S. Stein, Bosubabu Dasari, Zhirong Zhao-Karger, Santosh Behara, Yang Hu, Shivam Trivedi, M. Anji Reddy, Prabeer Barpanda, Maximilian Fichtner
Published in: ChemSusChem, 2024, ISSN 1864-5631
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.202301154

Digitalization of Battery Manufacturing: Current Status, Challenges, and Opportunities

Author(s): Elixabete Ayerbe; Maitane Berecibar; Simon Clark; Alejandro A. Franco; Janna Ruhland
Published in: Advanced Energy Materials, Issue 12 (17), 2021, Page(s) 2102696, ISSN 1614-6832
Publisher: Wiley-VCH Verlag
DOI: 10.1002/aenm.202102696

On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

Author(s): Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge
Published in: Electrochimica Acta, Issue 388, 2021, Page(s) 138551, ISSN 0013-4686
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2021.138551

Electrochemistry Visualization Tool to Support the Electrochemical Analysis of Batteries

Author(s): M.L. de Souza, M. Duquesnoy, M. Morcrette, A.A. Franco
Published in: Batteries and supercaps, 2022, ISSN 2566-6223
Publisher: Wiley
DOI: 10.1002/batt.202200378

Perspectives on manufacturing simulations of Li-S battery cathodes

Author(s): Oier Arcelus; Alejandro A Franco
Published in: J. Phys. Energy, Issue 4, 2022, Page(s) 011002, ISSN 2515-7655
Publisher: IOP Publishing
DOI: 10.1088/2515-7655/ac4ac3

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

Author(s): Elena Gelžinytė, Simon Wengert, Tamás K. Stenczel, Hendrik H. Heenen, Karsten Reuter, Gábor Csányi, Noam Bernstein
Published in: The Journal of Chemical Physics, Issue 159, 2023, Page(s) 124801, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0156845

Toward Operando Characterization of Interphases in Batteries

Author(s): Maibach, Julia; Rizell, Josef; Matic, Aleksandar; Mozhzhukhina, Nataliia
Published in: ACS Materials Letters, Issue 5 (9), 2023, Page(s) 2431–2444, ISSN 2639-4979
Publisher: American Chemical Society
DOI: 10.1021/acsmaterialslett.3c00207

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

Author(s): Stefan Heinen; Stefan Heinen; Guido Falk von Rudorff; Guido Falk von Rudorff; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld
Published in: Journal of Chemical Physics, Issue 155, 2021, Page(s) 064105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0059742

How beam damage can skew synchrotron operando studies of batteries

Author(s): T. Jousseaume, J.-F. Colin, M. Chandesris, S. Lyonnard, S. Tardif
Published in: ACS Energy Letters, Issue 8 (8), 2023, Page(s) 3323-3329, ISSN 2380-8195
Publisher: 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

Author(s): Klemen Zelič; Tomaž Katrašnik
Published in: Journal of The Electrochemical Society, Issue 169, 2022, Page(s) 040522, ISSN 1945-7111
Publisher: IOP Science
DOI: 10.1149/1945-7111/ac6323

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

Author(s): Siwoo Lee, Stefan Heinen, Danish Khan, O Anatole von Lilienfeld
Published in: Machine Learning: Science and Technology, Issue 5, 2024, Page(s) 015052, ISSN 2632-2153
Publisher: IOPScience
DOI: 10.1088/2632-2153/ad2f52

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

Author(s): M. Maiti, A. N. Krishnamoorthy, Y. Mabrouk, N. Mozhzhukhina, A. Matic, D. Diddens and A. Heuer
Published in: Phys. Chem. Chem. Phys., 2023, ISSN 1463-9076
Publisher: 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

Author(s): 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
Published in: Chem. Mater., 2024, ISSN 0897-4756
Publisher: 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

Author(s): Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Published in: Nature Communications, 2021, ISSN 2041-1723
Publisher: 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

Author(s): 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
Published in: Advanced Functional Materials, Issue 32, 2022, Page(s) 2202372, ISSN 1616-301X
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202202372

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