Battery Interface Genome - Materials Acceleration Platform

Informacje na temat projektu

BIG-MAP

Identyfikator umowy o grant: 957189

DOI 10.3030/957189

Projekt został zamknięty

Data podpisania przez KE 22 Czerwca 2020

Data rozpoczęcia 1 Września 2020

Data zakończenia 29 Lutego 2024

Finansowanie w ramach

• EXCELLENT SCIENCE - Future and Emerging Technologies (FET)

Koszt całkowity € 19 997 812,50

Wkład UE € 19 997 812,50

Koordynowany przez

DANMARKS TEKNISKE UNIVERSITET
Denmark

Rezultaty

Documents, reports (21)

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

Demonstrators, pilots, prototypes (5)

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

Open Research Data Pilot (2)

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.

Websites, patent fillings, videos etc. (4)

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

Peer reviewed articles (95)

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

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

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

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

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

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, 2021, 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

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

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

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
DOI: 10.1016/j.matt.2023.07.016

Principles of the Battery Data Genome

Autorzy: 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
Opublikowane w: Joule, Numer 6, 2022, Strona(/y) 2253-2271, ISSN 2542-4351
Wydawca: Cellpress
DOI: 10.1016/j.joule.2022.08.008

Artificial Intelligence Applied to Battery Research: Hype or Reality?

Autorzy: 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
Opublikowane w: Chemical Reviews, 2021, ISSN 0009-2665
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00108

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

Autorzy: Luc Patiny; Hamed Musallam; Alejandro Bolaños; Michaël Zasso; Julien Wist; Metin Karayilan; Eva Ziegler; Johannes C Liermann; Nils E Schlörer
Opublikowane w: Beilstein J. Org. Chem., Numer 20, 2024, Strona(/y) 25-31, ISSN 1860-5397
Wydawca: Beilstein-Institut
DOI: 10.3762/bjoc.20.4

Electrochemical Protocols to Assess the Effects of Dissolved Transition Metal in Graphite/LiNiO₂ Cells Performance

Autorzy: Valentin Meunier; Matheus Leal De Souza; Mathieu Morcrette; Alexis Grimaud
Opublikowane w: Journal of The Electrochemical Society, Numer 169, 2022, Strona(/y) 070506, ISSN 0013-4651
Wydawca: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac7e7a

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

Autorzy: Abbos Shodiev; Franco M. Zanotto; Jia Yu; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Opublikowane w: Energy Storage Materials, Numer 49, 2022, Strona(/y) 268-277, ISSN 2405-8297
Wydawca: 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

Autorzy: Sven Daboss, Fuzhan Rahmanian, Helge Stein, Christine Kranz
Opublikowane w: Electrochemical Science Advances, 2021, ISSN 2698-5977
Wydawca: Wiley
DOI: 10.1002/elsa.202100122

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

Autorzy: Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, John M. Gregoire, Helge S. Stein
Opublikowane w: Advanced Materials interfaces, Numer 9, 2022, Strona(/y) 2101987, ISSN 2196-7350
Wydawca: Wiley-VCH GmbH
DOI: 10.1002/admi.202101987

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

Autorzy: R. Moreno, A. Faina and K. Stoy
Opublikowane w: IEEE Sensors Journal, Numer vol. 22, no. 10, 2022, Strona(/y) 9857-9867, ISSN 1530-437X
Wydawca: Institute of Electrical and Electronics Engineers
DOI: 10.1109/jsen.2022.3164188

Robotic cell assembly to accelerate battery research

Autorzy: Bojing Zhang; Leon Merker; Alexey Sanin; Helge S. Stein
Opublikowane w: Digital Discovery, Numer 1, 2022, Strona(/y) 733, ISSN 2635-098X
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2dd00046f

Blended-salt electrolyte design for advanced NMC811ǁGraphite cell performance

Autorzy: Peng Yan, Mykhailo Shevchuk, Christian Wölke, Felix Pfeiffer, Debbie Berghus, Masoud Baghernejad, Gerd-Volker Röschenthaler, Martin Winter, Isidora Cekic-Laskovic
Opublikowane w: Small Structures, Numer 2300425, 2023, ISSN 2688-4062
Wydawca: Wiley-VCH GmbH
DOI: 10.1002/sstr.202300425

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

Autorzy: 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
Opublikowane w: Journal of Materials Chemistry A, Numer 11, 2023, Strona(/y) 13483-13492, ISSN 2050-7496
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3ta01217d

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

Autorzy: Victor Landgraf; Theodosios Famprikis; Joris de Leeuw; Lars Johannes Bannenberg; Swapna Ganapathy; Marnix Wagemaker
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Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

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

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Understanding the patterns that neural networks learn from chemical spectra

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

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

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

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Alchemical geometry relaxation

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

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2023 Roadmap on molecular modelling of electrochemical energy materials

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Autonomous Visual Detection of Defects from Battery Electrode Manufacturing

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

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

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Conductivity experiments for electrolyte formulations and their automated analysis

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

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

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

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Workflow Engineering in Materials Design within the BATTERY 2030 + Project

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One-Shot Active Learning for Globally Optimal Battery Electrolyte Conductivity

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

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

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

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

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Electrochemistry Visualization Tool to Support the Electrochemical Analysis of Batteries

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Toward Operando Characterization of Interphases in Batteries

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

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

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