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

Resultado final

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.

Publicaciones

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

Autores: Bhowmik, Berecibar, Casas-Cabanas, Csanyi, Dominko, Hermansson, Palacin, Stein, Vegge
Publicado en: Advanced Energy Materials, 2021, ISSN 1614-6840
Editor: Wiley
DOI: 10.1002/aenm.202102698

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

Autores: Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic and Arghya Bhowmik
Publicado en: Digital Discovery, Edición 1, 2022, Página(s) 440-447, ISSN 2635-098X
Editor: Royal Society of Chemistry
DOI: 10.1039/d2dd00027j

An orbital-based representation for accurate quantum machine learning

Autores: Konstantin Karandashev, O. Anatole von Lilienfeld
Publicado en: J. Chem. Phys., Edición 156, 2022, Página(s) 114101, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0083301

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

Autores: 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
Publicado en: Advanced Energy Materials, 2021, ISSN 1614-6840
Editor: Wiley
DOI: 10.1002/aenm.202102678

Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

Autores: Benjamin H. Sjølin; Peter B. Jørgensen; Andrea Fedrigucci; Tejs Vegge; Arghya Bhowmik; Ivano E. Castelli
Publicado en: Batteries and Supercaps, Edición 6 (6), 2023, Página(s) e202300041, ISSN 2566-6223
Editor: 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)

Autores: Dirk Bakowies, O. Anatole von Lilienfeld
Publicado en: Journal of Chemical Theory and Computation, Edición 17/8, 2021, Página(s) 4872-4890, ISSN 1549-9618
Editor: 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

Autores: V. Meunier, F. Capone, R. Dedryvère, A. Grimaud
Publicado en: J. Electrochem. Soc., Edición 170, 2023, Página(s) 060551, ISSN 1945-7111
Editor: The Electrochemical Society
DOI: 10.1149/1945-7111/ace031

Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Autores: Trezza, Giovanni; Chiavazzo, Eliodoro
Publicado en: Materials Today Communications, Edición 36, 2023, Página(s) 106579, ISSN 2352-4928
Editor: Elsevier BV
DOI: 10.1016/j.mtcomm.2023.106579

NeuralNEB—neural networks can find reaction paths fast

Autores: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Peter Bjørn Jørgensen; Ole Winther
Publicado en: Machine Learning: Science and Technology, Edición 3, 2022, Página(s) 045022, ISSN 2632-2153
Editor: IOP Publishing
DOI: 10.1088/2632-2153/aca23e

Ab Initio Machine Learning in Chemical Compound Space

Autores: Bing Huang, O. Anatole von Lilienfeld
Publicado en: Chemical Reviews, Edición 121/16, 2021, Página(s) 10001-10036, ISSN 0009-2665
Editor: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

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

Autores: Max Wilson, Saverio Moroni, Markus Holzmann, Nicholas Gao, Filip Wudarski, Tejs Vegge, Arghya Bhowmik
Publicado en: Phys. Rev. B, Edición 107, 2023, Página(s) 235139, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.107.235139

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

Autores: D. Du, T. J. Baird, S. Bonella, G. Pizzi
Publicado en: Computer Physics Communications, Edición 282, 2023, Página(s) 108546, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

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

Autores: Joonyeob Jeon; Gil Ho Yoon; Tejs Vegge; Jin Hyun Chang
Publicado en: ACS Appl. Mater. Interfaces, 2022, ISSN 1944-8244
Editor: 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

Autores: Abbos Shodiev, Mehdi Chouchane, Miran Gaberscek, Oier Arcelus, Jiahui Xu, Hassan Oularbi, Jia Yu, Jianlin Li, Mathieu Morcrette, Alejandro A. Franco
Publicado en: Energy Storage Materials, Edición 47, 2022, Página(s) 462-471, ISSN 2405-8289
Editor: Elsevier
DOI: 10.1016/j.ensm.2022.01.058

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

Autores: 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
Publicado en: Nature Communications, Edición 12, 2021, Página(s) 6047, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.3204/pubdb-2021-02598

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

Autores: Valentin Meunier, Matheus Leal De Souza, Mathieu Morcrette, Alexis Grimaud
Publicado en: Joule, Edición 7, 2022, Página(s) 42-56, ISSN 2542-4351
Editor: 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

Autores: Kristoffer Visti Graae; Xinyu Li; Daniel Risskov Sørensen; Elixabete Ayerbe; Iker Boyano; Denis Sheptyakov; Mads Ry Vogel Jørgensen; Poul Norby
Publicado en: Journal of Power Sources, Edición 570, 2023, Página(s) 232993, ISSN 1873-2755
Editor: Elsevier
DOI: 10.1016/j.jpowsour.2023.232993

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

Autores: Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge
Publicado en: Machine Learning: Science and Technology, Edición 3, 2022, Página(s) 015012, ISSN 2632-2153
Editor: IOP
DOI: 10.1088/2632-2153/ac3eb3

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

Autores: David Kleiven; Jaakko Akola; Andrew A Peterson; Tejs Vegge; Jin Hyun Chang
Publicado en: JPhys Energy, Edición 3, 2021, Página(s) 034012, ISSN 2515-7655
Editor: IOPscience
DOI: 10.1088/2515-7655/abf9ef

Transition1x - a dataset for building generalizable reactive machine learning potentials

Autores: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Jonas Busk; Ole Winther
Publicado en: Scientific Data, Edición 9, 2022, ISSN 2052-4463
Editor: Springer Nature
DOI: 10.1038/s41597-022-01870-w

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

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

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

Autores: Tejs Vegge, Jean-Marie Tarascon and Kristina Edström
Publicado en: Adv. Energy Mater., Edición 11, 2021, Página(s) 2100362, ISSN 1614-6840
Editor: Wiley-VCH GmbH
DOI: 10.1002/aenm.202100362

Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy

Autores: Ida Källquist; Ronan Le Ruyet; Haidong Liu; Ronnie Mogensen; Ming-Tao Lee; Kristina Edström; Andrew J. Naylor
Publicado en: J. Mater. Chem. A, Edición 10, 2022, Página(s) 19466-19505, ISSN 1364-5501
Editor: Royal Society of Chemistry
DOI: 10.1039/d2ta03242b

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

Autores: Raul Ortega Ochoa; Bardi Benediktsson; Renata Sechi; Peter Bjørn Jørgensen; Arghya Bhowmik
Publicado en: Journal of Materials Chemistry A, Edición 11, 2023, Página(s) 26551, ISSN 2050-7496
Editor: The royal society of chemistry
DOI: 10.1039/d3ta05860c

Phase Separating Electrode Materials – Chemical Inductors?

Autores: Klemen Zelič; Igor Mele; Arghya Bhowmik; Tomaž Katrašnik
Publicado en: Energy storage materials, Edición 56, 2023, Página(s) 489-494, ISSN 2405-8297
Editor: Elsevier
DOI: 10.1016/j.ensm.2023.01.008

Towards autonomous high-throughput multiscale modelling of battery interfaces

Autores: Zeyu Deng; Vipin Kumar; Felix T. Bölle; Fernando Caro; Alejandro A. Franco; Ivano E. Castelli; Pieremanuele Canepa; Zhi Wei Seh
Publicado en: Energy & Environmental Science, Edición 15, 2022, Página(s) 579-594, ISSN 1754-5706
Editor: Royal Society of Chemistry
DOI: 10.1039/d1ee02324a

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

Autores: I.-B. Magdău, D.J. Arismendi-Arrieta, H.E. Smith, C.P. Grey, K. Hermansson, G Csányi
Publicado en: npj Computational Materials, Edición 9, 2023, Página(s) 146, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-023-01100-w

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

Autores: Abbos Shodiev; Abbos Shodiev; Marc Duquesnoy; Marc Duquesnoy; Oier Arcelus; Oier Arcelus; Mehdi Chouchane; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Publicado en: Journal of Power Sources, Edición 511, 2021, Página(s) 230384, ISSN 0378-7753
Editor: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230384

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

Autores: 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
Publicado en: Batteries & Supercaps, 2021, ISSN 2566-6223
Editor: 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

Autores: Roberta Cappabianca; Paolo De Angelis; Matteo Fasano; Eliodoro Chiavazzo; Pietro Asinari
Publicado en: Energies, Edición 16 (13), 2023, Página(s) 5003, ISSN 1996-1073
Editor: 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

Autores: Williams Agyei Appiah, Laura Hannemose Rieger, Eibar Flores, Tejs Vegge, Arghya Bhowmik
Publicado en: Journal of Energy Storage, Edición 84, 2024, Página(s) 111000, ISSN 2352-1538
Editor: Elsevier
DOI: 10.1016/j.est.2024.111000

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

Autores: Paolo De Angelis, Roberta Cappabianca, Matteo Fasano, Pietro Asinari, Eliodoro Chiavazzo
Publicado en: Scientific Reports, Edición 14, 2024, Página(s) 978, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-023-50978-5

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

Autores: Bernard Mazouin; Alexandre Alain Schöpfer; O. Anatole von Lilienfeld
Publicado en: Materials Advances, Edición 3, 2022, Página(s) 8306-8316, ISSN 2633-5409
Editor: Royal society of chemistry
DOI: 10.1039/d2ma00742h

Sensitivity analysis methodology for battery degradation models

Autores: Williams Agyei Appiah, Jonas Busk, Tejs Vegge, Arghya Bhowmik
Publicado en: Electrochimica Acta, Edición Vol 439, 2023, Página(s) 141430, ISSN 0013-4686
Editor: 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

Autores: Rasmus Andersson, Oleg Borodin, Patrik Johansson
Publicado en: Journal of The Electrochemical Society, Edición 169, 2022, Página(s) 100540, ISSN 0013-4651
Editor: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac96af

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

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

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

Autores: D Diddens, WA Appiah, Y Mabrouk, A Heuer, T Vegge, A Bhowmik
Publicado en: Advanced Materials Interfaces, 2022, ISSN 2196-7350
Editor: Wiley
DOI: 10.1002/admi.202101734

Machine learning for optimal electrode wettability in lithium ion batteries

Autores: Amina El Malki, Mark Asch, Oier Arcelus, Abbos Shodiev, Jia Yu, Alejandro A. Franco
Publicado en: Journal of Power Sources Advances, Edición 20, 2023, Página(s) 100114, ISSN 2666-2485
Editor: Elsevier
DOI: 10.1016/j.powera.2023.100114

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

Autores: 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
Publicado en: Advanced Energy Materials, 2021, Página(s) 2102687, ISSN 1614-6840
Editor: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102687

Brokering between tenants for demonstration of an international materials acceleration platform

Autores: 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
Publicado en: Matter, Edición 6 (9), 2023, Página(s) 2647-2665, ISSN 2590-2385
Editor: Cellpress
DOI: 10.1016/j.matt.2023.07.016

Principles of the Battery Data Genome

Autores: 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
Publicado en: Joule, Edición 6, 2022, Página(s) 2253-2271, ISSN 2542-4351
Editor: Cellpress
DOI: 10.1016/j.joule.2022.08.008

Artificial Intelligence Applied to Battery Research: Hype or Reality?

Autores: 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
Publicado en: Chemical Reviews, 2021, ISSN 0009-2665
Editor: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00108

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

Autores: Luc Patiny; Hamed Musallam; Alejandro Bolaños; Michaël Zasso; Julien Wist; Metin Karayilan; Eva Ziegler; Johannes C Liermann; Nils E Schlörer
Publicado en: Beilstein J. Org. Chem., Edición 20, 2024, Página(s) 25-31, ISSN 1860-5397
Editor: 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

Autores: Valentin Meunier; Matheus Leal De Souza; Mathieu Morcrette; Alexis Grimaud
Publicado en: Journal of The Electrochemical Society, Edición 169, 2022, Página(s) 070506, ISSN 0013-4651
Editor: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac7e7a

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

Autores: Abbos Shodiev; Franco M. Zanotto; Jia Yu; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Publicado en: Energy Storage Materials, Edición 49, 2022, Página(s) 268-277, ISSN 2405-8297
Editor: 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

Autores: Sven Daboss, Fuzhan Rahmanian, Helge Stein, Christine Kranz
Publicado en: Electrochemical Science Advances, 2021, ISSN 2698-5977
Editor: Wiley
DOI: 10.1002/elsa.202100122

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

Autores: Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, John M. Gregoire, Helge S. Stein
Publicado en: Advanced Materials interfaces, Edición 9, 2022, Página(s) 2101987, ISSN 2196-7350
Editor: Wiley-VCH GmbH
DOI: 10.1002/admi.202101987

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

Autores: R. Moreno, A. Faina and K. Stoy
Publicado en: IEEE Sensors Journal, Edición vol. 22, no. 10, 2022, Página(s) 9857-9867, ISSN 1530-437X
Editor: Institute of Electrical and Electronics Engineers
DOI: 10.1109/jsen.2022.3164188

Robotic cell assembly to accelerate battery research

Autores: Bojing Zhang; Leon Merker; Alexey Sanin; Helge S. Stein
Publicado en: Digital Discovery, Edición 1, 2022, Página(s) 733, ISSN 2635-098X
Editor: Royal Society of Chemistry
DOI: 10.1039/d2dd00046f

Blended-salt electrolyte design for advanced NMC811ǁGraphite cell performance

Autores: Peng Yan, Mykhailo Shevchuk, Christian Wölke, Felix Pfeiffer, Debbie Berghus, Masoud Baghernejad, Gerd-Volker Röschenthaler, Martin Winter, Isidora Cekic-Laskovic
Publicado en: Small Structures, Edición 2300425, 2023, ISSN 2688-4062
Editor: Wiley-VCH GmbH
DOI: 10.1002/sstr.202300425

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

Autores: 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
Publicado en: Journal of Materials Chemistry A, Edición 11, 2023, Página(s) 13483-13492, ISSN 2050-7496
Editor: Royal Society of Chemistry
DOI: 10.1039/d3ta01217d

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

Autores: Victor Landgraf; Theodosios Famprikis; Joris de Leeuw; Lars Johannes Bannenberg; Swapna Ganapathy; Marnix Wagemaker
Publicado en: Applied Energy Materials, Edición 6, 2023, Página(s) 1661−1672, ISSN 2574-0962
Editor: 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

Autores: Anand Narayanan Krishnamoorthy, Christian Wölke, Diddo Diddens, Moumita Maiti, Youssef Mabrouk, Peng Yan, Mariano Grünebaum, Martin Winter, Andreas Heuer, Isidora Cekic-Laskovic
Publicado en: Chemistry Methods, Edición 2, 2022, Página(s) e20220000, ISSN 2628-9725
Editor: 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

Autores: Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Publicado en: The Journal of Chemical Physics, Edición 154/13, 2021, Página(s) 134113, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0041548

The effect of doping process route on LiNiO2 cathode material properties

Autores: S.L. Dreyer, P. Kurzhals, S.B. Seiffert, P. Müller, A. Kondrakov, T. Brezesinski, J. Janek
Publicado en: J. Electrochem. Soc., Edición 170, 2023, Página(s) 060530, ISSN 1945-7111
Editor: IOPScience
DOI: 10.1149/1945-7111/acdd21

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

Autores: Jonas Busk, Mikkel N. Schmidt, Ole Winther, Tejs Vegge, Peter Bjørn Jørgensen
Publicado en: Phys. Chem. Chem. Phys., Edición 25, 2023, Página(s) 25828-25837, ISSN 1463-9084
Editor: Royal Society of Chemistry
DOI: 10.1039/d3cp02143b

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

Autores: Laura Hannemose Rieger; Eibar Flores; Kristian Frellesen Nielsen; Poul Norby; Elixabete Ayerbe; Ole Winther; Tejs Vegge; Arghya Bhowmik
Publicado en: Digital Discovery, Edición 2, 2023, Página(s) 112–122, ISSN 2635-098X
Editor: Royal Society of Chemistry
DOI: 10.1039/d2dd00067a

Understanding the patterns that neural networks learn from chemical spectra

Autores: Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores
Publicado en: Digital discovery, Edición 2, 2023, Página(s) 1957-1968, ISSN 2635-098X
Editor: Royal Society of Chemistry
DOI: 10.1039/d3dd00203a

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

Autores: Jiahui Xu; Alain C. Ngandjong; Chaoyue Liu; Franco M. Zanotto; Oier Arcelus; Arnaud Demortière; Alejandro A. Franco
Publicado en: Journal of Power Sources, Edición 554, 2023, Página(s) 232294, ISSN 1873-2755
Editor: 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

Autores: Enrico Tapavicza; Guido Falk von Rudorff; David O. De Haan; Mario Contin; Christian George; Matthieu Riva; O. Anatole von Lilienfeld
Publicado en: Environmental Science & Technology, 2021, ISSN 0013-936X
Editor: 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

Autores: Meysam Esmaeilpour; Saibal Jana; Hongjiao Li; Mohammad Soleymanibrojeni; Wolfgang Wenzel
Publicado en: Advanced Energy Materials, Edición 13, 2023, Página(s) 2203966, ISSN 1614-6840
Editor: Wiley-VCH Gmbh
DOI: 10.1002/aenm.202203966

Alchemical geometry relaxation

Autores: Domenichini, Giorgio; von Lilienfeld, O. Anatole
Publicado en: J. Chem. Phys., Edición 156, 2022, Página(s) 184801, ISSN 1089-7690
Editor: AIP Publishing
DOI: 10.1063/5.0085817

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

Autores: Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik
Publicado en: J. Chem. Inf. Model., Edición 62, 2022, Página(s) 4727–4735, ISSN 1549-960X
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.2c00760

2023 Roadmap on molecular modelling of electrochemical energy materials

Autores: 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.
Publicado en: JPhys Energy, Edición 5, 2023, Página(s) 041501, ISSN 2515-7655
Editor: IOP Publishing
DOI: 10.1088/2515-7655/acfe9b

Autonomous Visual Detection of Defects from Battery Electrode Manufacturing

Autores: 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
Publicado en: Advanced Intelligent Systems, 2022, Página(s) 2200142, ISSN 2640-4567
Editor: Wiley-VCH GmbH
DOI: 10.1002/aisy.202200142

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

Autores: Miki Bonacci, Junfeng Qiao, Nicola Spallanzani, Antimo Marrazzo, Giovanni Pizzi, Elisa Molinari, Daniele Varsano, Andrea Ferretti, Deborah Prezzi
Publicado en: npj Computational Materials, Edición 9, 2023, Página(s) 74, ISSN 2057-3960
Editor: Nature Publishing group
DOI: 10.1038/s41524-023-01027-2

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

Autores: Chaoyue Liu, Oier Arcelus, Teo Lombardo, Hassan Oularbi, Alejandro A. Franco
Publicado en: Journal of Power Sources, Edición 512, 2021, Página(s) 230486, ISSN 0378-7753
Editor: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230486

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

Autores: 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
Publicado en: J. Chem. Educ., Edición 98, 2021, Página(s) 3163–3171, ISSN 0021-9584
Editor: American Chemical Society
DOI: 10.1021/acs.jchemed.1c00655

Conductivity experiments for electrolyte formulations and their automated analysis

Autores: Fuzhan Rahmanian; Monika Vogler; Christian Wölke; Peng Yan; Stefan Fuchs; Martin Winter; Isidora Cekic-Laskovic; Helge Sören Stein
Publicado en: Scientific data, Edición 10, 2023, Página(s) 43, ISSN 2052-4463
Editor: 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

Autores: Roberto Fantin, Ambroise Van Roekeghem, Jean-Pascal Rueff, Anass Benayad
Publicado en: Surface and interface analysis, 2024, ISSN 0142-2421
Editor: 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

Autores: Francisco J. Méndez-Corbacho, David Nieto-Castro, Iñaki Moreno-Artabe, Diego del Olmo, Giorgio Baraldi, Elixabete Ayerbe
Publicado en: ChemElectroChem, Edición 11, 2024, Página(s) e2023008, ISSN 2196-0216
Editor: Chemistry Europe
DOI: 10.1002/celc.202300830

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

Autores: M. Soleymanibrojeni, C. R. Caldeira Rego, M. Esmaeilpour, W. Wenzel
Publicado en: J. Mater. Chem. A, 2023, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d3ta06054c

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

Autores: Eibar Flores; Nataliia Mozhzhukhina; Xinyu Li; Poul Norby; Aleksandar Matic; Tejs Vegge
Publicado en: Chemistry - Methods, 2022, Página(s) e202100094, ISSN 2628-9725
Editor: Wiley-VCH GmbH
DOI: 10.1002/cmtd.202100094

Workflow Engineering in Materials Design within the BATTERY 2030 + Project

Autores: 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
Publicado en: Advanced Energy Materials, 2021, Página(s) 2102638, ISSN 1614-6840
Editor: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102638

One-Shot Active Learning for Globally Optimal Battery Electrolyte Conductivity

Autores: Fuzhan Rahmanian, Monika Vogler, Christian Wölke, Peng Yan, Martin Winter, Isidora Cekic-Laskovic, Helge S. Stein
Publicado en: Batteries and Supercaps, Edición 5, 2022, Página(s) e20220022, ISSN 2566-6223
Editor: 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

Autores: 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
Publicado en: Advanced Energy Materials, 2021, Página(s) 2102694, ISSN 1614-6840
Editor: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102694

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

Autores: 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
Publicado en: Advanced Energy Materials, 2021, Página(s) 2102904, ISSN 1614-6840
Editor: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102904

Towards a unified description of battery data

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

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

Autores: Surajit Nandi, Tejs Vegge & Arghya Bhowmik
Publicado en: Scientific data, Edición 10, 2023, Página(s) 783, ISSN 2052-4463
Editor: Nature Publishing Group
DOI: 10.1038/s41597-023-02690-2

Accelerating the Adoption of Research Data Management Strategies

Autores: Medina, Johanne; Ziaullah, Abdul Wahab; Heesoo Park; Castelli, Ivano E.; Shaon, Arif; Bensmail, Halima; Fedwa El-Mellouhi
Publicado en: Matter, Edición 5 (11), 2022, Página(s) 3614-3642, ISSN 2054-2550
Editor: Elsevier
DOI: 10.1016/j.matt.2022.10.007

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

Autores: 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
Publicado en: ChemSusChem, 2024, ISSN 1864-5631
Editor: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.202301154

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

Autores: Elixabete Ayerbe; Maitane Berecibar; Simon Clark; Alejandro A. Franco; Janna Ruhland
Publicado en: Advanced Energy Materials, Edición 12 (17), 2021, Página(s) 2102696, ISSN 1614-6832
Editor: Wiley-VCH Verlag
DOI: 10.1002/aenm.202102696

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

Autores: Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge
Publicado en: Electrochimica Acta, Edición 388, 2021, Página(s) 138551, ISSN 0013-4686
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2021.138551

Electrochemistry Visualization Tool to Support the Electrochemical Analysis of Batteries

Autores: M.L. de Souza, M. Duquesnoy, M. Morcrette, A.A. Franco
Publicado en: Batteries and supercaps, 2022, ISSN 2566-6223
Editor: Wiley
DOI: 10.1002/batt.202200378

Perspectives on manufacturing simulations of Li-S battery cathodes

Autores: Oier Arcelus; Alejandro A Franco
Publicado en: J. Phys. Energy, Edición 4, 2022, Página(s) 011002, ISSN 2515-7655
Editor: IOP Publishing
DOI: 10.1088/2515-7655/ac4ac3

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

Autores: Elena Gelžinytė, Simon Wengert, Tamás K. Stenczel, Hendrik H. Heenen, Karsten Reuter, Gábor Csányi, Noam Bernstein
Publicado en: The Journal of Chemical Physics, Edición 159, 2023, Página(s) 124801, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0156845

Toward Operando Characterization of Interphases in Batteries

Autores: Maibach, Julia; Rizell, Josef; Matic, Aleksandar; Mozhzhukhina, Nataliia
Publicado en: ACS Materials Letters, Edición 5 (9), 2023, Página(s) 2431–2444, ISSN 2639-4979
Editor: American Chemical Society
DOI: 10.1021/acsmaterialslett.3c00207

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

Autores: Stefan Heinen; Stefan Heinen; Guido Falk von Rudorff; Guido Falk von Rudorff; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld
Publicado en: Journal of Chemical Physics, Edición 155, 2021, Página(s) 064105, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0059742

How beam damage can skew synchrotron operando studies of batteries

Autores: T. Jousseaume, J.-F. Colin, M. Chandesris, S. Lyonnard, S. Tardif
Publicado en: ACS Energy Letters, Edición 8 (8), 2023, Página(s) 3323-3329, ISSN 2380-8195
Editor: 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

Autores: Klemen Zelič; Tomaž Katrašnik
Publicado en: Journal of The Electrochemical Society, Edición 169, 2022, Página(s) 040522, ISSN 1945-7111
Editor: IOP Science
DOI: 10.1149/1945-7111/ac6323

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

Autores: Siwoo Lee, Stefan Heinen, Danish Khan, O Anatole von Lilienfeld
Publicado en: Machine Learning: Science and Technology, Edición 5, 2024, Página(s) 015052, ISSN 2632-2153
Editor: IOPScience
DOI: 10.1088/2632-2153/ad2f52

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

Autores: M. Maiti, A. N. Krishnamoorthy, Y. Mabrouk, N. Mozhzhukhina, A. Matic, D. Diddens and A. Heuer
Publicado en: Phys. Chem. Chem. Phys., 2023, ISSN 1463-9076
Editor: 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

Autores: 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
Publicado en: Chem. Mater., 2024, ISSN 0897-4756
Editor: 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

Autores: Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Publicado en: Nature Communications, 2021, ISSN 2041-1723
Editor: 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

Autores: 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
Publicado en: Advanced Functional Materials, Edición 32, 2022, Página(s) 2202372, ISSN 1616-301X
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202202372

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