{"id":"https://openalex.org/W7204753317","doi":"https://doi.org/10.26434/chemrxiv.15008106/v1","title":"Revealing the H2O/Na environments in Hydrated Manganese Iron Prussian White: a D/H exchange and machine-learning-assisted MD simulation study","display_name":"Revealing the H2O/Na environments in Hydrated Manganese Iron Prussian White: a D/H exchange and machine-learning-assisted MD simulation study","publication_year":2026,"publication_date":"2026-08-31","ids":{"openalex":"https://openalex.org/W7204753317","doi":"https://doi.org/10.26434/chemrxiv.15008106/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008106/v1","doi":"https://doi.org/10.26434/chemrxiv.15008106/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008106/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008106/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008106/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055970007","display_name":"Yuan\u2010Chi Yang","orcid":"https://orcid.org/0000-0001-5441-8371","observed_orcids":["https://orcid.org/0000-0001-5441-8371","https://orcid.org/0009-0001-1951-1084"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Yuan-Chi Yang","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, Liten, DEHT"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, Liten, DEHT","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3019244752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120516977","display_name":"L\u00e9na Pineau","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Lena Pineau","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, Liten, DEHT"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, Liten, DEHT","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3019244752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026577296","display_name":"Diganta Sarkar","orcid":"https://orcid.org/0000-0002-4858-299X","observed_orcids":["https://orcid.org/0000-0002-4858-299X"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]},{"id":"https://openalex.org/I4210091409","display_name":"Institut de Recherche Interdisciplinaire de Grenoble","ror":"https://ror.org/00byxdz40","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I4210091409","https://openalex.org/I4210113668"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Diganta Sarkar","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, IRIG, MEM"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, IRIG, MEM","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3020098449","https://openalex.org/I4210091409","https://openalex.org/I899635006"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065448373","display_name":"Lo\u00efc Simonin","orcid":"https://orcid.org/0000-0003-1492-379X","observed_orcids":["https://orcid.org/0000-0003-1492-379X"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Loic Simonin","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, Liten, DEHT"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, Liten, DEHT","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3019244752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062136226","display_name":"David Peralta","orcid":"https://orcid.org/0000-0003-1756-2934","observed_orcids":["https://orcid.org/0000-0003-1756-2934"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"David Peralta","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, Liten, DEHT"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, Liten, DEHT","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3019244752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047810013","display_name":"Katharina M\u00e4rker","orcid":"https://orcid.org/0000-0002-5056-7174","observed_orcids":["https://orcid.org/0000-0002-5056-7174"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]},{"id":"https://openalex.org/I4210091409","display_name":"Institut de Recherche Interdisciplinaire de Grenoble","ror":"https://ror.org/00byxdz40","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I4210091409","https://openalex.org/I4210113668"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Katharina M\u00e4rker","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, IRIG, MEM"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, IRIG, MEM","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3020098449","https://openalex.org/I4210091409","https://openalex.org/I899635006"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090063965","display_name":"Ga\u00ebl De Pa\u00ebpe","orcid":"https://orcid.org/0000-0001-9701-3593","observed_orcids":["https://orcid.org/0000-0001-9701-3593"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]},{"id":"https://openalex.org/I4210091409","display_name":"Institut de Recherche Interdisciplinaire de Grenoble","ror":"https://ror.org/00byxdz40","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I4210091409","https://openalex.org/I4210113668"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ga\u00ebl De Pa\u00ebpe","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, IRIG, MEM"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, IRIG, MEM","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3020098449","https://openalex.org/I4210091409","https://openalex.org/I899635006"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065337171","display_name":"Quentin Berrod","orcid":"https://orcid.org/0000-0003-3254-1779","observed_orcids":["https://orcid.org/0000-0003-3254-1779"]},"institutions":[{"id":"https://openalex.org/I106785703","display_name":"Institut polytechnique de Grenoble","ror":"https://ror.org/05sbt2524","country_code":"FR","type":"education","lineage":["https://openalex.org/I106785703","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]},{"id":"https://openalex.org/I4210113448","display_name":"Institut Laue-Langevin","ror":"https://ror.org/01xtjs520","country_code":"FR","type":"facility","lineage":["https://openalex.org/I4210113448"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Quentin Berrod","raw_affiliation_strings":["Institut Laue-Langevin 71 avenue des Martyrs, cedex 9, Grenoble, France, 38042","Univ. Grenoble Alpes, CEA, CNRS, Grenoble INP, IRIG, SyMMES"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut Laue-Langevin 71 avenue des Martyrs, cedex 9, Grenoble, France, 38042","institution_ids":["https://openalex.org/I4210113448"]},{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, CNRS, Grenoble INP, IRIG, SyMMES","institution_ids":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I3020098449"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015437413","display_name":"Emmanuelle Suard","orcid":"https://orcid.org/0000-0001-5966-5929","observed_orcids":["https://orcid.org/0000-0001-5966-5929"]},"institutions":[{"id":"https://openalex.org/I4210113448","display_name":"Institut Laue-Langevin","ror":"https://ror.org/01xtjs520","country_code":"FR","type":"facility","lineage":["https://openalex.org/I4210113448"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Emmanuelle Suard","raw_affiliation_strings":["Institut Laue-Langevin 71 avenue des Martyrs, cedex 9, Grenoble, France, 38042"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut Laue-Langevin 71 avenue des Martyrs, cedex 9, Grenoble, France, 38042","institution_ids":["https://openalex.org/I4210113448"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027398903","display_name":"Ambroise van Roekeghem","orcid":"https://orcid.org/0000-0003-2679-3072","observed_orcids":["https://orcid.org/0000-0003-2679-3072"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ambroise Van Roekeghem","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, Liten, DEHT"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, Liten, DEHT","institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3019244752"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030174963","display_name":"Quentin Jacquet","orcid":"https://orcid.org/0000-0002-3684-9423","observed_orcids":["https://orcid.org/0000-0002-3684-9423"]},"institutions":[{"id":"https://openalex.org/I106785703","display_name":"Institut polytechnique de Grenoble","ror":"https://ror.org/05sbt2524","country_code":"FR","type":"education","lineage":["https://openalex.org/I106785703","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Quentin Jacquet","raw_affiliation_strings":["Univ. Grenoble Alpes, CEA, CNRS, Grenoble INP, IRIG, SyMMES"],"raw_orcid":"https://orcid.org/0000-0002-3684-9423","affiliations":[{"raw_affiliation_string":"Univ. Grenoble Alpes, CEA, CNRS, Grenoble INP, IRIG, SyMMES","institution_ids":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I3020098449"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10018","display_name":"Advancements in Battery Materials","score":0.9824000000953674,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10018","display_name":"Advancements in Battery Materials","score":0.9824000000953674,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12875","display_name":"Thermal Expansion and Ionic Conductivity","score":0.0031999999191612005,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.002400000113993883,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/neutron-powder-diffraction","display_name":"neutron powder diffraction","score":0.828000009059906},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.9010000228881836},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.5070000290870667},{"id":"https://openalex.org/keywords/pore-water","display_name":"pore water","score":0.5490000247955322},{"id":"https://openalex.org/keywords/monoclinic-phase","display_name":"monoclinic phase","score":0.6029999852180481}],"concepts":[{"id":"https://openalex.org/C2779064266","wikidata":"https://www.wikidata.org/wiki/Q421894","display_name":"Prussian blue","level":4,"score":0.8041999936103821},{"id":"https://openalex.org/C73585123","wikidata":"https://www.wikidata.org/wiki/Q910499","display_name":"Neutron diffraction","level":3,"score":0.5957000255584717},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.4968999922275543},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4887999892234802},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.47369998693466187},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4729999899864197},{"id":"https://openalex.org/C61276311","wikidata":"https://www.wikidata.org/wiki/Q624543","display_name":"Monoclinic crystal system","level":3,"score":0.45080000162124634},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.39329999685287476},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.37599998712539673},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.35910001397132874},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.34299999475479126},{"id":"https://openalex.org/C104015590","wikidata":"https://www.wikidata.org/wiki/Q1451740","display_name":"Neutron scattering","level":3,"score":0.3418999910354614},{"id":"https://openalex.org/C515602321","wikidata":"https://www.wikidata.org/wiki/Q740","display_name":"Cobalt","level":2,"score":0.3278000056743622},{"id":"https://openalex.org/C528890316","wikidata":"https://www.wikidata.org/wiki/Q731","display_name":"Manganese","level":2,"score":0.3138999938964844},{"id":"https://openalex.org/C39110650","wikidata":"https://www.wikidata.org/wiki/Q1755871","display_name":"Reverse Monte Carlo","level":4,"score":0.3070000112056732},{"id":"https://openalex.org/C124681953","wikidata":"https://www.wikidata.org/wiki/Q339062","display_name":"Decomposition","level":2,"score":0.30090001225471497},{"id":"https://openalex.org/C537181965","wikidata":"https://www.wikidata.org/wiki/Q658","display_name":"Sodium","level":2,"score":0.30079999566078186},{"id":"https://openalex.org/C73673656","wikidata":"https://www.wikidata.org/wiki/Q3046711","display_name":"Bound water","level":3,"score":0.2955999970436096},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.2924000024795532},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.2782999873161316},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.26179999113082886},{"id":"https://openalex.org/C185039092","wikidata":"https://www.wikidata.org/wiki/Q376044","display_name":"Powder diffraction","level":2,"score":0.26100000739097595},{"id":"https://openalex.org/C61048295","wikidata":"https://www.wikidata.org/wiki/Q909022","display_name":"Nucleation","level":2,"score":0.2556000053882599}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008106/v1","doi":"https://doi.org/10.26434/chemrxiv.15008106/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008106/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008106/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008106/v1","doi":"https://doi.org/10.26434/chemrxiv.15008106/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008106/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008106/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1190173965","display_name":null,"funder_award_id":"France2030","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G1247261987","display_name":"OPerando Energy STORage Materials analysis: from the Lab-scale to Large scale facilities","funder_award_id":"ANR-22-PEBA-0005","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G3667441901","display_name":"Li-Metal Solid State Batteries","funder_award_id":"ANR-22-PEBA-0004","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204753317.pdf","grobid_xml":"https://content.openalex.org/works/W7204753317.grobid-xml"},"referenced_works_count":27,"referenced_works":["https://openalex.org/W1974711152","https://openalex.org/W1986164181","https://openalex.org/W1998981899","https://openalex.org/W1999429618","https://openalex.org/W2064759119","https://openalex.org/W2080334952","https://openalex.org/W2152510783","https://openalex.org/W2315142303","https://openalex.org/W2340279296","https://openalex.org/W2432060232","https://openalex.org/W2564168888","https://openalex.org/W2964307198","https://openalex.org/W3007064983","https://openalex.org/W4214871868","https://openalex.org/W4220662324","https://openalex.org/W4295396848","https://openalex.org/W4302759904","https://openalex.org/W4383373984","https://openalex.org/W4390829413","https://openalex.org/W4396689827","https://openalex.org/W4403002429","https://openalex.org/W4407596694","https://openalex.org/W4411814421","https://openalex.org/W4416886895","https://openalex.org/W7124244713","https://openalex.org/W7154712210","https://openalex.org/W7162521203"],"related_works":["https://openalex.org/W7134901316","https://openalex.org/W4407596694","https://openalex.org/W4416817001","https://openalex.org/W4404442873","https://openalex.org/W4403002429","https://openalex.org/W7124244713","https://openalex.org/W4214871868","https://openalex.org/W4392732574","https://openalex.org/W4378677618","https://openalex.org/W7214537321"],"abstract_inverted_index":{"Manganese-iron":[0],"Prussian":[1],"blue":[2],"analogs":[3],"(MnFePBA)":[4],"are":[5],"promising":[6],"sodium-ion":[7],"battery":[8],"positive":[9],"electrodes,":[10],"offering":[11],"capacities":[12],"comparable":[13],"to":[14,97,137,189],"LiFePO4":[15],"while":[16,58,206],"avoiding":[17],"critical":[18],"metals":[19],"such":[20],"as":[21],"cobalt":[22],"and":[23,49,102,106,133,141,146,161,179,185,197,211,231],"nickel.":[24],"Despite":[25],"their":[26,98],"promise,":[27],"the":[28,33,116,165,190,216,241],"role":[29],"of":[30,40,68,86,167,215,228],"water":[31,54,95,147,202],"in":[32],"PBA":[34,243],"framework":[35],"remains":[36],"a":[37,64,224,233],"central":[38],"point":[39],"contention:":[41],"some":[42],"studies":[43,108],"report":[44],"severe":[45],"first-cycle":[46],"capacity":[47],"loss":[48],"electrolyte":[50],"decomposition":[51],"driven":[52],"by":[53,82,123],"co-extraction":[55],"during":[56],"cycling,":[57],"others":[59],"show":[60],"that":[61,157,201],"hydration":[62,238],"stabilizes":[63],"monoclinic":[65],"phase":[66],"capable":[67],"smooth,":[69],"solid-solution":[70],"sodiation":[71],"which":[72],"delivers":[73],"superior":[74],"long-term":[75],"cycling":[76],"stability.":[77],"This":[78],"disagreement":[79],"is":[80],"compounded":[81],"unresolved":[83],"structural":[84,219],"ambiguity":[85],"hydrated":[87,229],"PBAs\u2014conventional":[88],"XRD":[89],"cannot":[90],"reliably":[91],"distinguish":[92],"sodium":[93,145,207],"from":[94],"due":[96],"similar":[99],"electron":[100],"densities,":[101],"existing":[103],"neutron":[104,129],"diffraction":[105,131],"computational":[107],"disagree":[109],"on":[110],"where":[111],"each":[112],"species":[113],"resides":[114,208],"within":[115],"framework.":[117],"Here,":[118],"we":[119],"address":[120],"this":[121],"gap":[122],"characterizing":[124],"deuterated/hydrated":[125],"(D/H)":[126],"samples":[127,178],"with":[128],"powder":[130],"(NPD)":[132],"solid-state":[134],"2H/1H":[135],"NMR":[136,170],"achieve":[138],"improved":[139],"contrast":[140],"spectral":[142],"resolution":[143],"between":[144],"environments,":[148],"alongside":[149],"machine-learned":[150],"interatomic":[151],"potential":[152],"molecular":[153],"dynamics":[154,160],"(MLIP-MD)":[155],"simulations":[156],"capture":[158],"finite-temperature":[159],"configurational":[162],"sampling":[163],"beyond":[164],"reach":[166],"static":[168],"DFT.":[169],"confirms":[171],"consistent":[172],"local":[173],"environments":[174],"across":[175,240],"isotopically":[176],"exchanged":[177],"resolves":[180],"distinct":[181],"signals":[182],"for":[183,235],"interstitial":[184],"coordinated":[186],"water.":[187],"Contrary":[188],"prevailing":[191],"XRD-based":[192],"consensus,":[193],"our":[194],"combined":[195],"NPD":[196],"MLIP-MD":[198],"analysis":[199],"reveals":[200],"occupies":[203],"body-center":[204],"sites":[205],"at":[209],"face-center":[210],"off-face-center":[212],"positions\u2014the":[213],"reverse":[214],"commonly":[217],"accepted":[218],"model.":[220],"These":[221],"findings":[222],"offer":[223],"revised":[225],"atomic-scale":[226],"picture":[227],"MnFePBA":[230],"establish":[232],"methodology":[234],"systematically":[236],"probing":[237],"effects":[239],"broader":[242],"family.":[244]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-09-01T00:00:00"}
