FINALES (06/2022) – Electrolyte Optimization for Minimum Density and Maximum Viscosity
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{
"id": "2352",
"updated": "2024-10-02T13:29:55.042751+00:00",
"metadata": {
"version": 1,
"contributors": [
{
"givennames": "Monika",
"affiliations": [
"Helmholtz Institute Ulm, 89073 Ulm, Germany",
"Institute for Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany"
],
"familyname": "Vogler"
},
{
"givennames": "Jonas",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"familyname": "Busk"
},
{
"givennames": "Hamidreza",
"affiliations": [
"Dassault Syst\u00e8mes, 51063 Cologne, Germany"
],
"familyname": "Hajiyani"
},
{
"givennames": "Peter Bj\u00f8rn",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"familyname": "J\u00f8rgensen"
},
{
"givennames": "Nehzat",
"affiliations": [
"Dassault Syst\u00e8mes, 51063 Cologne, Germany"
],
"familyname": "Safaei"
},
{
"givennames": "Ivano E.",
"affiliations": [
"Department of Energy Conversion and Storage, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark"
],
"familyname": "Castelli"
},
{
"givennames": "Francisco Fernando",
"affiliations": [
"Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
],
"familyname": "Ramirez"
},
{
"givennames": "Johan M.",
"affiliations": [
"Dassault Syst\u00e8mes, 51063 Cologne, Germany"
],
"familyname": "Carlsson"
},
{
"givennames": "Giovanni",
"affiliations": [
"Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland",
"Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), 5232 Villingen, Switzerland"
],
"familyname": "Pizzi"
},
{
"givennames": "Simon",
"affiliations": [
"SINTEF Industry, Battery and Hydrogen Technologies, 7034 Trondheim, Norway"
],
"familyname": "Clark"
},
{
"givennames": "Felix",
"affiliations": [
"Dassault Syst\u00e8mes, 334 Science Park, Cambridge CB4 0WN, UK"
],
"email": "felix.hanke@3ds.com",
"familyname": "Hanke"
},
{
"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": [
"Helmholtz Institute Ulm, 89073 Ulm, Germany",
"Institute for Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany",
"Present address: Department of Chemistry, School of Natural Sciences, Technical University of Munich, Lichtenbergstra\u00dfe 4, 85748 Garching bei M\u00fcnchen, Germany"
],
"email": "helge.stein@tum.de",
"familyname": "Stein"
}
],
"title": "FINALES (06/2022) \u2013 Electrolyte Optimization for Minimum Density and Maximum Viscosity",
"_oai": {
"id": "oai:materialscloud.org:2352"
},
"keywords": [
"BIG-MAP",
"MARVEL/P3",
"Materials Acceleration Platform (MAP)",
"battery electrolyte",
"density",
"viscosity",
"conductivity",
"Radial Distribution Function (RDF)"
],
"publication_date": "Sep 26, 2024, 10:28:42",
"_files": [
{
"key": "Readme.txt",
"description": "This file describes the content of this dataset.",
"checksum": "md5:5ff279298c111f0504ec716864d563b6",
"size": 5023
},
{
"key": "session_production.db",
"description": "This SQLite database contains the data generated and posted to FINALES during the study.",
"checksum": "md5:f71e8e180c5f254f48a31a95b53766a1",
"size": 94208
},
{
"key": "session_production_data_extracted.csv",
"description": "This CSV file contains the data stored also in the .db file for facilitated accessibility.",
"checksum": "md5:c524bc882b116afe442ca79a06964a95",
"size": 55654
},
{
"key": "Data_molecular_dynamics.zip",
"description": "This ZIP file contains additional data generated by the molecular dynamics tenant for RDF and ionic conductivity in CSV format. A Readme file with further details is included in the ZIP file.",
"checksum": "md5:44ba090aaef460afc0aeb141fd2baf6d",
"size": 48671
},
{
"key": "Raw_data_ASAB.zip",
"description": "This ZIP file contains raw and preprocessed data generated by the ASAB tenant for density and viscosity in CSV and JSON format. A Readme file with further details is included in the ZIP file.",
"checksum": "md5:d4f27c8dd7658ef319e5f8023848aa83",
"size": 142633
}
],
"references": [
{
"comment": "Paper describing the study and the Materials Acceleration Platform (MAP) that generated this data.",
"doi": "10.1016/j.matt.2023.07.016",
"citation": "M. Vogler, J. Busk, H. Hajiyani, P. B. J\u00f8rgensen, N. Safaei, I. E. Castelli, F. F. Ramirez, J. M. Carlsson, G. Pizzi, S. Clark, F. Hanke, A. Bhowmik, H. S. Stein, Matter 6, 2647\u20132665 (2023)",
"url": "https://doi.org/10.1016/j.matt.2023.07.016",
"type": "Journal reference"
},
{
"comment": "The source code of FINALES implementation used to generate the dataset.",
"doi": "10.5281/zenodo.8009625",
"citation": "https://github.com/BIG-MAP/finale/tree/publication",
"url": "https://doi.org/10.5281/zenodo.8009625",
"type": "Software"
}
],
"description": "This study presents the initial implementation of the Fast INtention-Agnostic LEarning Server (FINALES) in a demonstration of a distributed Materials Acceleration Platform (MAP) including experimental and computational methods and a machine learning (ML)-based optimizer. In this demonstration, the optimizer was configured to minimize the density of the electrolyte solutions while maximizing the viscosity by exploiting experimental and computational results. The tenants (the units connected to FINALES in the MAP) are shortly described in the following:\n\n- Autonomous Synthesis and Analysis of Battery electrolytes (ASAB) setup: an experimental tenant providing density and viscosity data using a densimeter of the type DMA 4100M and a viscometer of type Lovis 2000 both by Anton Paar Germany\n- Molecular dynamics tenant: a computational tenant capable of providing radial distribution functions, diffusion coefficients, ionic conductivity, transference numbers, heat capacity and density data to the MAP\n- Optimizer: the tenant guiding the optimization by processing the available data and generating requests for electrolyte formulations to be tested subsequently\n\nThis dataset accompanies the publication:\nVogler, M., Busk, J., Hajiyani, H., J\u00f8rgensen, P. B., Safaei, N., Castelli, I. E., Ramirez, F. F., Carlsson, J., Pizzi, G., Clark, S., Hanke, F., Bhowmik, A. & Stein, H. S. Brokering between tenants for an international materials acceleration platform. Matter 6, 2647\u20132665 (2023). DOI: https://doi.org/10.1016/j.matt.2023.07.016",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "2351",
"is_last": true,
"mcid": "2024.142",
"edited_by": 1368,
"id": "2352",
"owner": 1368,
"license_addendum": null,
"doi": "10.24435/materialscloud:ph-jb"
},
"revision": 14,
"created": "2024-09-24T07:54:31.871623+00:00"
}