FINALES - Electrolyte optimization for maximum conductivity and for maximum cycle life
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{
"id": "2177",
"updated": "2024-08-29T12:46:05.180479+00:00",
"metadata": {
"version": 1,
"contributors": [
{
"givennames": "Simon K.",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"email": "skste@dtu.dk",
"familyname": "Steensen"
},
{
"givennames": "Monika",
"affiliations": [
"Helmholtz-Institut Ulm (HIU), Helmholtzstr. 11, 89081 Ulm",
"Technical University of Munich, Germany; TUM School of Natural Sciences, Department of Chemistry, Chair of Digital Catalysis; Munich Institute of Robotics and Machine Intelligence (MIRMI); Munich Data Science Institute MDSI"
],
"email": "monika.vogler@kit.edu",
"familyname": "Vogler"
},
{
"givennames": "Francisco Fernando",
"affiliations": [
"Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "ramirezfranciscof@gmail.com",
"familyname": "Ramirez"
},
{
"givennames": "Leon",
"affiliations": [
"Helmholtz-Institut Ulm (HIU), Helmholtzstr. 11, 89081 Ulm"
],
"email": "leon.merker@kit.edu",
"familyname": "Merker"
},
{
"givennames": "Jonas",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"email": "jbusk@dtu.dk",
"familyname": "Busk"
},
{
"givennames": "Johan M.",
"affiliations": [
"Dassault Syst\u00e8mes, 51063 Cologne, Germany"
],
"email": "johan.carlsson@3ds.com",
"familyname": "Carlsson"
},
{
"givennames": "Laura Hannemose",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"email": "lauri@dtu.dk",
"familyname": "Rieger"
},
{
"givennames": "Bojing",
"affiliations": [
"Helmholtz-Institut Ulm (HIU), Helmholtzstr. 11, 89081 Ulm",
"Present address: Technical University of Munich, Germany; TUM School of Natural Sciences, Department of Chemistry, Chair of Digital Catalysis; Munich Institute of Robotics and Machine Intelligence (MIRMI); Munich Data Science Institute MDSI"
],
"email": "bojing.zhang@tum.de",
"familyname": "Zhang"
},
{
"givennames": "Francois",
"affiliations": [
"Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Liot"
},
{
"givennames": "Giovanni",
"affiliations": [
"Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
],
"email": "giovanni.pizzi@psi.ch",
"familyname": "Pizzi"
},
{
"givennames": "Felix",
"affiliations": [
"Dassault Syst\u00e8mes, 51063 Cologne, Germany"
],
"email": "felix.hanke@3ds.com",
"familyname": "Hanke"
},
{
"givennames": "Eibar",
"affiliations": [
"SINTEF Industry, Battery Technology, 7034 Trondheim, Norway"
],
"email": "eibar.flores.cedeno@sintef.no",
"familyname": "Flores"
},
{
"givennames": "Hamidreza",
"affiliations": [
"Dassault Syst\u00e8mes, 51063 Cologne, Germany"
],
"familyname": "Hajiyani"
},
{
"givennames": "Stefan",
"affiliations": [
"Helmholtz-Institut Ulm (HIU), Helmholtzstr. 11, 89081 Ulm"
],
"familyname": "Fuchs"
},
{
"givennames": "Alexey",
"affiliations": [
"Helmholtz-Institut Ulm (HIU), Helmholtzstr. 11, 89081 Ulm",
"Present address: Technical University of Munich, Germany; TUM School of Natural Sciences, Department of Chemistry, Chair of Digital Catalysis; Munich Institute of Robotics and Machine Intelligence (MIRMI); Munich Data Science Institute MDSI"
],
"email": "aleksei.sanin@tum.de",
"familyname": "Sanin"
},
{
"givennames": "Miran",
"affiliations": [
"Department of Materials Chemistry, National Institute of Chemistry, Hajdrihova 19, 1000, Ljubljana, Slovenia"
],
"email": "miran.gaberscek@ki.si",
"familyname": "Gaber\u0161\u010dek"
},
{
"givennames": "Ivano E.",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"email": "ivca@dtu.dk",
"familyname": "Castelli"
},
{
"givennames": "Simon",
"affiliations": [
"SINTEF Industry, Battery Technology, 7034 Trondheim, Norway"
],
"email": "simon.clark@sintef.no",
"familyname": "Clark"
},
{
"givennames": "Tejs",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"email": "teve@dtu.dk",
"familyname": "Vegge"
},
{
"givennames": "Arghya",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"email": "arbh@dtu.dk",
"familyname": "Bhowmik"
},
{
"givennames": "Helge S.",
"affiliations": [
"Technical University of Munich, Germany; TUM School of Natural Sciences, Department of Chemistry, Chair of Digital Catalysis; Munich Institute of Robotics and Machine Intelligence (MIRMI); Munich Data Science Institute MDSI"
],
"email": "helge.stein@tum.de",
"familyname": "Stein"
}
],
"title": "FINALES - Electrolyte optimization for maximum conductivity and for maximum cycle life",
"_oai": {
"id": "oai:materialscloud.org:2177"
},
"keywords": [
"BIG-MAP",
"Battery",
"Electrolyte formulation",
"End-of-lifetime",
"ionic conductivity",
"Material Acceleration Platform",
"MAP",
"electronic structure",
"machine learning",
"Experimental"
],
"publication_date": "May 14, 2024, 15:54:32",
"_files": [
{
"key": "FINALES (09_2023) Electrolyte Optimization for Maximum Conductivity and for Maximum Cycle Life.zip",
"description": "Server data for the singletask phase optimising conductivity",
"checksum": "md5:bc7eb8d7b741f8bba859ff3d280719cd",
"size": 219391
},
{
"key": "FINALES (11_2023) Electrolyte Optimization for Maximum Conductivity and for Maximum Cycle Life.zip",
"description": "Server data for the multitask phase optimising conductivity and EOL",
"checksum": "md5:68e6797a70b121baa18380215d55638a",
"size": 9176155
},
{
"key": "FINALES (09_2023 to 12_2023) Electrolyte Optimization for Maximum Conductivity and for Maximum Cycle Life (Additional Data).zip",
"description": "Additional data for the two optimisations phases. This addtional data was saved locally by the tenants and not saved/communicated through the FINALES server.",
"checksum": "md5:98259a0defc0c5533e2ab855bee6d0e4",
"size": 2292135577
},
{
"key": "README.md",
"description": "Extended information for the optimisation campaigns including acknowledgements. Includes descriptions of the data format in the .zip files",
"checksum": "md5:18fd595d99f69720bd110ab83d578af4",
"size": 5722
}
],
"references": [
{
"comment": "Preprint describing the optimisations performed and the developed FINALES framework",
"doi": "10.26434/chemrxiv-2024-vfq1n",
"citation": "Monika Vogler, Simon K. Steensen, Francisco Fernando Ramirez, Leon Merker, Jonas Busk, Johan M. Carlsson, Laura Hannemose Rieger, Bojing Zhang, Fran\u00e7ois Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyan, Stefan Fuchs, Alexey Sanin, Miran Gaber\u0161\u010dek, Ivano E. Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik and Helge S. Stein, 2024 (in preperation)",
"url": "https://chemrxiv.org/engage/chemrxiv/article-details/66448bfb21291e5d1d55f2a7",
"type": "Preprint"
},
{
"comment": "The source code for the developed optimisation server framework",
"doi": "10.5281/zenodo.10987727",
"citation": "https://github.com/BIG-MAP/FINALES2",
"url": "https://github.com/BIG-MAP/FINALES2",
"type": "Software"
},
{
"comment": "Please refer to the definitions of the schemas underlying this dataset available at https://doi.org/10.5281/zenodo.11142866 for further information about the content of the fields and its units",
"doi": "10.5281/zenodo.11142866",
"citation": "https://github.com/BIG-MAP/FINALES2_schemas/releases/tag/v1.0.1",
"url": "https://zenodo.org/records/11142866",
"type": "Software"
}
],
"description": "This study investigates an electrolyte system composed of lithium hexafluorophosphate (LiPF6), ethylene carbonate (EC) and ethyl methyl carbonate (EMC). For the assembly of full cells, electrodes based on graphite and lithium nickel dioxide (LNO) are used. This work provides insight into the similarity of formulations of an electrolyte optimized for maximum conductivity and another one optimized for maximum cycle life are expected to be in this chemical system. The goal is to assess whether it is promising to target research efforts on finding an electrolyte formulation within this chemical space which can fulfill both requirements.\nA campaign utilizing the latest version of FINALES is designed to determine conductivity values and predict end of life for various electrolyte formulations containing the aforementioned chemicals. The campaigns were able to reproducibly identify regions of high ionic conductivity of the aforementioned chemical composition. The ML methodology applied for the EOL optimisation allowed accelerated early life-time predictions.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "2176",
"is_last": true,
"mcid": "2024.73",
"edited_by": 1357,
"id": "2177",
"owner": 1357,
"license_addendum": null,
"doi": "10.24435/materialscloud:qt-1s"
},
"revision": 12,
"created": "2024-05-08T12:13:20.802547+00:00"
}