{"id":"https://openalex.org/W7212154806","doi":"https://doi.org/10.26434/chemrxiv.15008623/v1","title":"Weakening H-bonds facilitate Li+ transport in concentrated aqueous LiTFSI solutions","display_name":"Weakening H-bonds facilitate Li+ transport in concentrated aqueous LiTFSI solutions","publication_year":2026,"publication_date":"2026-09-10","ids":{"openalex":"https://openalex.org/W7212154806","doi":"https://doi.org/10.26434/chemrxiv.15008623/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008623/v1","doi":"https://doi.org/10.26434/chemrxiv.15008623/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008623/v1","pdf_url":null,"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":"submittedVersion","is_accepted":false,"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://doi.org/10.26434/chemrxiv.15008623/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5019116932","display_name":"Melinda Nolten","orcid":"https://orcid.org/0000-0002-2336-2325","observed_orcids":["https://orcid.org/0000-0002-2336-2325"]},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Melinda Nolten","raw_affiliation_strings":["Department of Physical Chemistry II","Ruhr University Bochum"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry II","institution_ids":[]},{"raw_affiliation_string":"Ruhr University Bochum","institution_ids":["https://openalex.org/I904495901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076430436","display_name":"Marinella de Giovanetti","orcid":"https://orcid.org/0000-0002-7098-0396","observed_orcids":["https://orcid.org/0000-0002-7098-0396"]},"institutions":[{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210138113","display_name":"PHENIX laboratory","ror":"https://ror.org/046htjf88","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210138113"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Marinella de Giovanetti","raw_affiliation_strings":["Laboratoire PHENIX (Physicochimie des \u00c9lectrolytes et Nanosyst\u00e8mes Interfaciaux","Sorbonne Universit\u00e9"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire PHENIX (Physicochimie des \u00c9lectrolytes et Nanosyst\u00e8mes Interfaciaux","institution_ids":["https://openalex.org/I4210138113"]},{"raw_affiliation_string":"Sorbonne Universit\u00e9","institution_ids":["https://openalex.org/I39804081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084343895","display_name":"Matthieu Wolf","orcid":"https://orcid.org/0000-0002-6908-9125","observed_orcids":["https://orcid.org/0000-0002-6908-9125"]},"institutions":[{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210138113","display_name":"PHENIX laboratory","ror":"https://ror.org/046htjf88","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210138113"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Matthieu Wolf","raw_affiliation_strings":["Laboratoire PHENIX (Physicochimie des \u00c9lectrolytes et Nanosyst\u00e8mes Interfaciaux","Sorbonne Universit\u00e9"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire PHENIX (Physicochimie des \u00c9lectrolytes et Nanosyst\u00e8mes Interfaciaux","institution_ids":["https://openalex.org/I4210138113"]},{"raw_affiliation_string":"Sorbonne Universit\u00e9","institution_ids":["https://openalex.org/I39804081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060494971","display_name":"Gerhard W. Schwaab","orcid":"https://orcid.org/0000-0003-2136-907X","observed_orcids":["https://orcid.org/0000-0003-2136-907X"]},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerhard Schwaab","raw_affiliation_strings":["Department of Physical Chemistry II","Ruhr University Bochum"],"raw_orcid":"https://orcid.org/0000-0003-2136-907X","affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry II","institution_ids":[]},{"raw_affiliation_string":"Ruhr University Bochum","institution_ids":["https://openalex.org/I904495901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077004852","display_name":"Benjamin Rotenberg","orcid":"https://orcid.org/0000-0001-5198-4650","observed_orcids":["https://orcid.org/0000-0001-5198-4650"]},"institutions":[{"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/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210086955","display_name":"R\u00e9seau sur le Stockage Electrochimique de l'\u00e9nergie","ror":"https://ror.org/00190j002","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210086955"]},{"id":"https://openalex.org/I4210138113","display_name":"PHENIX laboratory","ror":"https://ror.org/046htjf88","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210138113"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Benjamin Rotenberg","raw_affiliation_strings":["Laboratoire PHENIX (Physicochimie des \u00c9lectrolytes et Nanosyst\u00e8mes Interfaciaux","R\u00e9seau sur le Stockage \u00c9lectrochimique de l\u2019\u00c9nergie (RS2E), FR CNRS","Sorbonne Universit\u00e9"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire PHENIX (Physicochimie des \u00c9lectrolytes et Nanosyst\u00e8mes Interfaciaux","institution_ids":["https://openalex.org/I4210138113"]},{"raw_affiliation_string":"R\u00e9seau sur le Stockage \u00c9lectrochimique de l\u2019\u00c9nergie (RS2E), FR CNRS","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210086955"]},{"raw_affiliation_string":"Sorbonne Universit\u00e9","institution_ids":["https://openalex.org/I39804081"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5113667946","display_name":"Martina Havenith","orcid":"https://orcid.org/0000-0001-8475-5037","observed_orcids":["https://orcid.org/0000-0001-8475-5037"]},"institutions":[{"id":"https://openalex.org/I904495901","display_name":"Ruhr University Bochum","ror":"https://ror.org/04tsk2644","country_code":"DE","type":"education","lineage":["https://openalex.org/I904495901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martina Havenith","raw_affiliation_strings":["Department of Physical Chemistry II","Ruhr University Bochum"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry II","institution_ids":[]},{"raw_affiliation_string":"Ruhr University Bochum","institution_ids":["https://openalex.org/I904495901"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.7685999870300293,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.7685999870300293,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10281","display_name":"Advanced Battery Materials and Technologies","score":0.0835999995470047,"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/T11690","display_name":"Aqueous and Flow Batteries","score":0.07660000026226044,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/litfsi","display_name":"LiTFSI","score":0.9399999976158142},{"id":"https://openalex.org/keywords/water-in-salt-electrolytes","display_name":"water-in-salt electrolytes","score":0.9520000219345093},{"id":"https://openalex.org/keywords/lithium-ion-transport","display_name":"lithium ion transport","score":0.7689999938011169},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7440000176429749},{"id":"https://openalex.org/keywords/contact-ion-pairs","display_name":"contact ion pairs","score":0.6150000095367432},{"id":"https://openalex.org/keywords/solvent-separated-ion-pairs","display_name":"solvent-separated ion pairs","score":0.7269999980926514},{"id":"https://openalex.org/keywords/isotopic-substitution","display_name":"isotopic substitution","score":0.5920000076293945},{"id":"https://openalex.org/keywords/water-dynamics","display_name":"water dynamics","score":0.3799999952316284},{"id":"https://openalex.org/keywords/conductivity","display_name":"conductivity","score":0.5130000114440918},{"id":"https://openalex.org/keywords/concentrated-aqueous-electrolytes","display_name":"concentrated aqueous electrolytes","score":0.6570000052452087}],"concepts":[{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.7009999752044678},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.6776000261306763},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5526000261306763},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5440000295639038},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.541100025177002},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.517799973487854},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4787999987602234},{"id":"https://openalex.org/C2781098093","wikidata":"https://www.wikidata.org/wiki/Q85787439","display_name":"Softening","level":2,"score":0.46299999952316284},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.460999995470047},{"id":"https://openalex.org/C99975950","wikidata":"https://www.wikidata.org/wiki/Q911011","display_name":"Ion transporter","level":3,"score":0.36570000648498535},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.3650999963283539},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3582000136375427},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33329999446868896},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.31279999017715454},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.2818000018596649},{"id":"https://openalex.org/C175634916","wikidata":"https://www.wikidata.org/wiki/Q17075777","display_name":"Potential of mean force","level":3,"score":0.2750999927520752},{"id":"https://openalex.org/C107816215","wikidata":"https://www.wikidata.org/wiki/Q647887","display_name":"Terahertz radiation","level":2,"score":0.27250000834465027},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.26570001244544983},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2578999996185303},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.25369998812675476},{"id":"https://openalex.org/C198621165","wikidata":"https://www.wikidata.org/wiki/Q3743588","display_name":"Strong electrolyte","level":4,"score":0.251800000667572}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008623/v1","doi":"https://doi.org/10.26434/chemrxiv.15008623/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008623/v1","pdf_url":null,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008623/v1","doi":"https://doi.org/10.26434/chemrxiv.15008623/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008623/v1","pdf_url":null,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7223000637","https://openalex.org/W4414996608","https://openalex.org/W4285087706","https://openalex.org/W3020883592","https://openalex.org/W3217120617","https://openalex.org/W4321617272","https://openalex.org/W4401716042","https://openalex.org/W4390985168","https://openalex.org/W3158187533","https://openalex.org/W4411125756"],"abstract_inverted_index":{"A":[0,171],"comprehensive":[1],"understanding":[2],"of":[3,61,75,87,108,121,156,180,197,217,226],"the":[4,59,62,83,95,106,109,135,163,167,178,182,187,198,205,214,218,223,227,231],"microscopic":[5],"processes":[6],"governing":[7],"ion":[8,88,151],"transport":[9,241],"in":[10,94,105,127,162],"concentrated":[11],"electrolyte":[12],"solutions":[13],"is":[14,132,242],"essential":[15],"for":[16,32,213],"developing":[17],"efficient,":[18],"water-based":[19],"batteries":[20],"and":[21,50,91,111,124,159,186,239],"energy":[22],"storage":[23],"devices.":[24],"LiTFSI":[25,202],"has":[26],"emerged":[27],"as":[28,117,201],"a":[29,42,125,142,154,160,193,210],"model":[30],"system":[31],"Waterin-Salt":[33],"(WiS)":[34],"electrolytes":[35],"because":[36],"it":[37],"can":[38],"be":[39],"investigated":[40],"over":[41],"wide":[43],"concentration":[44,203],"range.":[45,98],"Here,":[46],"we":[47],"combine":[48],"Raman":[49],"THz":[51,96],"spectroscopy":[52],"with":[53,134,222],"classical":[54],"MD":[55],"simulations":[56],"to":[57,70,81,147,149],"elucidate":[58],"reorganization":[60,196],"water":[63,113,199,237],"network":[64,114,200],"across":[65],"concentrations":[66],"ranging":[67],"from":[68,145],"1":[69],"21":[71],"mol\u00b7kg-1.":[72],"Isotopic":[73],"substitution":[74],"H2O":[76],"by":[77],"D2O":[78],"allows":[79],"us":[80],"disentangle":[82],"distinct":[84],"spectroscopic":[85,184],"contributions":[86],"rattling":[89],"modes":[90,104],"H-bond":[92,169,232],"motifs":[93],"frequency":[97],"The":[99,234],"analysis":[100],"reveals":[101,175],"two":[102],"solvent-dependent":[103],"region":[107],"translational":[110],"librational":[112,207],"modes,":[115],"rationalized":[116],"an":[118],"overall":[119],"strengthening":[120],"directional":[122],"H-bonds":[123,158],"decrease":[126],"orientational":[128],"preference.":[129],"This":[130],"picture":[131],"consistent":[133,221],"accompanying":[136],"molecular":[137],"dynamics":[138,238],"simulations,":[139],"which":[140],"predict":[141],"continuous":[143,195],"shift":[144],"solvent-separated":[146],"solvent-shared":[148],"contact":[150],"pairs,":[152],"alongside":[153],"softening":[155],"water-water":[157,168],"broadening":[161,225],"angular":[164,215,228],"distributions":[165,229],"within":[166,230],"network.":[170,233],"thermodynamic":[172],"decomposition":[173],"further":[174],"correlations":[176],"among":[177],"number":[179],"H-bonds,":[181],"observed":[183],"nonlinearities,":[185],"concentration-dependent":[188],"conductivity.":[189],"Our":[190],"findings":[191],"reveal":[192],"gradual,":[194],"increases:":[204],"red-shifted":[206],"mode":[208],"indicates":[209],"lower":[211],"barrier":[212],"part":[216],"intermolecular":[219],"potential,":[220],"simulated":[224],"impact":[235],"on":[236],"charge":[240],"discussed.":[243]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-11T00:00:00"}