366519 20260518142621.0 journal VDB I:(DE-Ds200)MAT-20051214OR025 I:(DE-Ds200)Coll-FAIR-MAT UNRESTRICTED FullTexts DRIVER article DataCite Output Types/Journal article PUB:(DE-HGF)16 PUB:(DE-HGF) Journal Article journal journal 1778076821_2080310 BibTeX ARTICLE ORCID JOURNAL_ARTICLE 0 EndNote Journal Article P:(DE-HGF)0 Madsen, Thor K. 1 P:(DE-Ds200)OR12973 Sarpey, Theophilus K. 2 P:(DE-HGF)0 Schott, Christian M. 3 P:(DE-HGF)0 Gubanova, Elena L. 4 P:(DE-HGF)0 Himmelreich, Adrian V. 5 0000-0002-5970-4315 Bandarenka, Aliaksandr S. 6 0000-0001-7749-6567 Rossmeisl, Jan 7 Corresponding author GSI-2026-00508 EXP:(DE-Ds200)FAIR-Facility EXP:(DE-Ds200)FAIR-Facility FAIR Facility 0 http://repository.gsi.de/record/366519/files/Advcd%20Theory%20and%20Sims%20-%202025%20-%20Petersen%20-%20Determining%20the%20Potential%20of%20Maximum%20Entropy%20from%20Ab%20Initio%20Molecular%20Dynamics.pdf OpenAccess http://repository.gsi.de/record/366519/files/Advcd%20Theory%20and%20Sims%20-%202025%20-%20Petersen%20-%20Determining%20the%20Potential%20of%20Maximum%20Entropy%20from%20Ab%20Initio%20Molecular%20Dynamics.pdf?subformat=pdfa pdfa OpenAccess oai:repository.gsi.de:366519 openaire open_access VDB driver dnbdelivery Understanding electrochemical interfaces at the atomic level is essential for optimizing catalytic performance in energy conversion and storage technologies. This study introduces a computational framework based on ab initio molecular dynamics (AIMD) simulations to predict the potential of maximum entropy (PME) a descriptor of electric double layer disorder and charge transfer efficiency. By integrating AIMD with the generalized computational hydrogen electrode, it is systematically investigated how electrolyte composition, cation identity, and pH effect the position of PME. The approach reproduces experimental shifts in PME for Au and Pt electrodes and provides unprecedented insights into the emergence of multiple PME values in mixed-cation systems. The findings challenge conventional models of electrolyte structuring by revealing the presence of multiple PME values within mixed-cation systems. This suggests a more complex interplay between cations, adsorbates, and interfacial disorder than previously assumed. The computational framework developed in this study provides a predictive tool for understanding these interactions, offering new strategies for tuning electrocatalytic activity. StatID:(DE-HGF)0200 StatID DBCoverage SCOPUS 2025-11-11 StatID:(DE-HGF)0160 StatID DBCoverage Essential Science Indicators 2025-11-11 LIC:(DE-HGF)CCBY4 HGFVOC Creative Commons Attribution CC BY 4.0 StatID:(DE-HGF)0600 StatID DBCoverage Ebsco Academic Search 2025-11-11 StatID:(DE-HGF)0100 StatID JCR ADV THEOR SIMUL : 2022 2025-11-11 StatID:(DE-HGF)3001 StatID DEAL Wiley 2025-11-11 ger StatID:(DE-HGF)0113 StatID WoS Science Citation Index Expanded 2025-11-11 StatID:(DE-HGF)0150 StatID DBCoverage Web of Science Core Collection 2025-11-11 StatID:(DE-HGF)9900 StatID IF < 5 2025-11-11 StatID:(DE-HGF)0510 StatID OpenAccess StatID:(DE-HGF)0030 StatID Peer Review ASC 2025-11-11 StatID:(DE-HGF)1150 StatID DBCoverage Current Contents - Physical, Chemical and Earth Sciences 2025-11-11 StatID:(DE-HGF)0300 StatID DBCoverage Medline 2025-11-11 StatID:(DE-HGF)0199 StatID DBCoverage Clarivate Analytics Master Journal List 2025-11-11 2026 I:(DE-Ds200)20121206GSI P:(DE-Ds200)OR12973 GSI Helmholtzzentrum für Schwerionenforschung GmbH 2 GSI G:(DE-HGF)POF4-632 G:(DE-HGF)POF4-630 G:(DE-HGF)POF4-600 G:(DE-HGF)POF4 G:(DE-HGF)POF DE-HGF Forschungsbereich Materie Von Materie zu Materialien und Leben Materials – Quantum, Complex and Functional Materials 0 G:(DE-HGF)POF4-6G15 G:(DE-HGF)POF4-6G0 G:(DE-HGF)POF4-600 G:(DE-HGF)POF4 G:(DE-HGF)POF DE-HGF Forschungsbereich Materie Großgeräte: Materie GSI-MML Ion Facilities 1 PERI:(DE-600)2894557-8 10.1002/adts.202500958 Vol. 9, no. 1, p. e00958 1 e00958 Advanced theory and simulations 9 2513-0390 2026 050 Dataset connected to CrossRef, Journals: repository.gsi.de Determining the Potential of Maximum Entropy from Ab Initio Molecular Dynamics doi 10.1002/adts.202500958 datacite_doi 10.15120/GSI-2026-00508 WOS:001588287200001 WOS Weinheim Wiley-VCH Verlag 2026 0000-0001-8818-0031 Petersen, Amanda S. 0 G:(DE-HGF)POF4-632 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) POF4-632 POF IV 0 G:(DE-HGF)POF4-6G15 6G15 - GSI-MML Ion Facilities (POF4-6G15) POF4-6G15 POF IV 1 This is an open access article under the terms of the Creative Commons 4 Attribution License yes I:(DE-Ds200)MAT-20051214OR025 MAT Materialforschung 0 I:(DE-Ds200)Coll-FAIR-MAT MAT@FAIR Collaboration FAIR: MAT 1