{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T14:03:04Z","timestamp":1791468184984,"version":"4.3.4"},"reference-count":75,"publisher":"American Chemical Society (ACS)","issue":"40","license":[{"start":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T00:00:00Z","timestamp":1790121600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-2154486\/2154505"],"award-info":[{"award-number":["CHE-2154486\/2154505"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Glyme-based electrolytes have emerged as promising candidates for sodium-ion batteries owing to their ability to form stable solvation structures around Na+ via multidentate coordination with ether oxygen atoms. While the solvation and transport properties of sodium bis(trifluoromethanesulfonyl)imide (NaTFSI) in short-chain glymes have been systematically investigated, solutions of pentaglyme (G5) remain poorly understood and, to the best of our knowledge, are unexplored in binary glyme mixtures. Herein, molecular dynamics (MD) simulations are used to investigate the solvation structure, ion association, and transport properties of NaTFSI across six systems: monoglyme (G1), triglyme (G3), and pentaglyme (G5), as well as three binary G1:G3 mixtures of varying composition. A combination of experiments and simulations is employed to provide a comprehensive structural and dynamic characterization, including ionic conductivity, viscosity, van Hove correlation functions, and Walden analysis. The results reveal that G3 preferentially displaces G1 from the Na+ coordination shell, even when present in small amounts, thereby generating free G1 molecules that reduce viscosity in G1-containing systems. Analysis of the Na+\u2013Na+ spatial correlations reveals a glyme-bridged Na+\u2013G3\u2013Na+ structural motif unique to G3 and persisting across all G3-containing mixtures. In contrast, G5 exhibits fundamentally different dynamical behavior from G1(0.5):G3(0.5), despite providing the same oxygen-to-Na+ ratio, displaying the highest viscosity and lowest conductivity among all systems studied while maintaining long-lived Na+-Na+ structural correlations. Within the binary mixtures, the G1(0.25):G3(0.75) electrolyte achieves the optimal balance, exhibiting the smallest deviation from the ideal Walden line. These findings demonstrate that molecular architecture, as well as chain length, governs electrolyte behavior, providing fundamental insights for the rational design of glyme-based sodium-ion battery electrolytes.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c05191","type":"journal-article","created":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T11:01:54Z","timestamp":1790161314000},"page":"10674-10689","source":"Crossref","is-referenced-by-count":0,"title":["Solvation Structure,\nIon Association, and Transport\nin Sodium Glyme Electrolytes: From Monoglyme to Pentaglyme and Binary\nMixtures"],"prefix":"10.1021","volume":"130","author":[{"given":"Blessing","family":"Adeleye","sequence":"first","affiliation":[{"name":"Louisiana State University , , 232 Choppin Hall , , ,","place":["Baton Rouge, Louisiana, United States, 70803"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2628-5628","authenticated-orcid":true,"given":"Valeria","family":"Bonilla","sequence":"additional","affiliation":[{"name":"Louisiana State University , , 232 Choppin Hall , , ,","place":["Baton Rouge, Louisiana, United States, 70803"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2664-5750","authenticated-orcid":true,"given":"Orlando","family":"Carrillo-Boho\u0301rquez","sequence":"additional","affiliation":[{"name":"Louisiana State University , , 232 Choppin Hall , , ,","place":["Baton Rouge, Louisiana, United States, 70803"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fedra","family":"Leonik","sequence":"additional","affiliation":[{"name":"Louisiana State University , , 232 Choppin Hall , , ,","place":["Baton Rouge, Louisiana, United States, 70803"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0192-9298","authenticated-orcid":true,"given":"Ryan","family":"Jorn","sequence":"additional","affiliation":[{"name":"Wichita State University , , 206 McKinley Hall , , ,","place":["Wichita, Kansas, United States, 67260-0051"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4752-7024","authenticated-orcid":true,"given":"Daniel","family":"Kuroda","sequence":"additional","affiliation":[{"name":"Louisiana State University , , 232 Choppin Hall , , ,","place":["Baton Rouge, Louisiana, United States, 70803"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3272-8720","authenticated-orcid":true,"given":"Revati","family":"Kumar","sequence":"additional","affiliation":[{"name":"Louisiana State University , , 232 Choppin Hall , , ,","place":["Baton Rouge, Louisiana, United States, 70803"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,23]]},"reference":[{"key":"2026100809101137400_cit1","doi-asserted-by":"publisher","first-page":"126408","DOI":"10.1016\/j.energy.2022.126408","article-title":"Rechargeable\nbatteries: Technological advancement, challenges, current and emerging\napplications","volume":"266","author":"Olabi","year":"2023","journal-title":"Energy"},{"key":"2026100809101137400_cit2","doi-asserted-by":"publisher","first-page":"106204","DOI":"10.1016\/j.est.2022.106204","article-title":"Comprehensive\nreview on latest advances on rechargeable batteries","volume":"57","author":"Khan","year":"2023","journal-title":"J. Energy Storage"},{"key":"2026100809101137400_cit3","doi-asserted-by":"publisher","first-page":"172","DOI":"10.1016\/j.eng.2021.08.032","article-title":"Engineering\nof sodium-ion batteries:\nOpportunities and challenges","volume":"24","author":"Zhao","year":"2023","journal-title":"Engineering"},{"issue":"1","key":"2026100809101137400_cit4","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1039\/C4TA04428B","article-title":"Non-aqueous\nelectrolytes for sodium-ion batteries","volume":"3","author":"Ponrouch","year":"2015","journal-title":"J. Mater.\nChem. A"},{"issue":"5","key":"2026100809101137400_cit5","doi-asserted-by":"publisher","first-page":"1075","DOI":"10.1039\/C7EE00524E","article-title":"Electrolyte design strategies and\nresearch progress for room-temperature sodium-ion batteries","volume":"10","author":"Che","year":"2017","journal-title":"Energy Environ. Sci."},{"issue":"11","key":"2026100809101137400_cit6","doi-asserted-by":"publisher","first-page":"4484","DOI":"10.1039\/D1CS00948F","article-title":"Ether-based electrolytes\nfor sodium ion batteries","volume":"51","author":"Li","year":"2022","journal-title":"Chem. Soc. Rev."},{"issue":"12","key":"2026100809101137400_cit7","doi-asserted-by":"publisher","first-page":"3529","DOI":"10.1039\/C6CS00776G","article-title":"Sodium-ion\nbatteries: present and\nfuture","volume":"46","author":"Hwang","year":"2017","journal-title":"Chem. Soc. Rev."},{"key":"2026100809101137400_cit8","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1103\/Physics.17.73","article-title":"Sodium as\na green substitute for lithium in batteries","volume":"17","author":"Schirber","year":"2024","journal-title":"Physics"},{"key":"2026100809101137400_cit9","doi-asserted-by":"publisher","first-page":"100787","DOI":"10.1016\/j.ceja.2025.100787","article-title":"A review of\nprinting methods, materials, and artificial\nintelligence applications in sodium-ion battery manufacturing and\nmanagement systems","volume":"23","author":"Nyabadza","year":"2025","journal-title":"Chem. Eng. J. Adv."},{"issue":"1","key":"2026100809101137400_cit10","doi-asserted-by":"publisher","first-page":"018210","DOI":"10.1088\/1674-1056\/25\/1\/018210","article-title":"Brief overview of electrochemical\npotential in lithium ion batteries","volume":"25","author":"Gao","year":"2016","journal-title":"Chin. Phys.\nB"},{"issue":"10","key":"2026100809101137400_cit11","doi-asserted-by":"publisher","first-page":"2776","DOI":"10.1149\/1.2068978","article-title":"Lithium rocking\nchair batteries: an old concept?","volume":"139","author":"Scrosati","year":"1992","journal-title":"J. Electrochem.\nSoc."},{"issue":"5","key":"2026100809101137400_cit12","doi-asserted-by":"publisher","first-page":"751","DOI":"10.1107\/S0567739476001551","article-title":"Revised\neffective ionic radii and systematic studies of interatomic distances\nin halides and chalcogenides","volume":"32","author":"Shannon","year":"1976","journal-title":"Found. Crystallogr."},{"key":"2026100809101137400_cit13","doi-asserted-by":"publisher","first-page":"117314","DOI":"10.1016\/j.est.2025.117314","article-title":"Next-generation electrolytes for\nadvanced battery systems: Materials, properties, and applications","volume":"130","author":"Phogat","year":"2025","journal-title":"J. Energy Storage"},{"key":"2026100809101137400_cit14","doi-asserted-by":"publisher","first-page":"235778","DOI":"10.1016\/j.jpowsour.2024.235778","article-title":"An ethylene carbonate\/propylene\ncarbonate electrolyte for improved cycle life and safety of silicon-graphite\/NMC\n(Ni= 80\u201383%) high-energy lithium-ion battery cells","volume":"627","author":"Rajagopalan","year":"2025","journal-title":"J. Power Sources"},{"issue":"1","key":"2026100809101137400_cit15","doi-asserted-by":"publisher","first-page":"A194","DOI":"10.1149\/2.095401jes","article-title":"Propylene carbonate\n(PC)-based electrolytes with high coulombic efficiency for lithium-ion\nbatteries","volume":"161","author":"Zhao","year":"2014","journal-title":"J. Electrochem. Soc."},{"issue":"9","key":"2026100809101137400_cit16","doi-asserted-by":"publisher","first-page":"1647","DOI":"10.1002\/ese3.895","article-title":"Safety challenges and safety measures of Li-ion batteries","volume":"9","author":"Chen","year":"2021","journal-title":"Energy Sci. Eng."},{"issue":"18","key":"2026100809101137400_cit17","doi-asserted-by":"publisher","first-page":"184505","DOI":"10.1063\/5.0046073","article-title":"Effect of\nanion identity on ion association and dynamics of sodium ions in non-aqueous\nglyme based electrolytes\u2500OTf vs TFSI","volume":"154","author":"Li","year":"2021","journal-title":"J. Chem. Phys."},{"issue":"14","key":"2026100809101137400_cit18","doi-asserted-by":"publisher","first-page":"6874","DOI":"10.1039\/D5EE00725A","article-title":"Reviving ether-based\nelectrolytes for sodium-ion batteries","volume":"18","author":"Cheng","year":"2025","journal-title":"Energy\nEnviron. Sci."},{"issue":"11","key":"2026100809101137400_cit19","doi-asserted-by":"publisher","first-page":"1237","DOI":"10.3390\/polym10111237","article-title":"Development of the PEO based solid polymer electrolytes for all-solid\nstate lithium ion batteries","volume":"10","author":"Jiang","year":"2018","journal-title":"Polymers"},{"issue":"1","key":"2026100809101137400_cit20","doi-asserted-by":"publisher","first-page":"109","DOI":"10.1021\/cr00083a006","article-title":"Ion transport in\nsolvent-free polymers","volume":"88","author":"Ratner","year":"1988","journal-title":"Chem. Rev."},{"key":"2026100809101137400_cit21","doi-asserted-by":"publisher","first-page":"168675","DOI":"10.1016\/j.jallcom.2022.168675","article-title":"PEO-based\ncomposite solid electrolyte\nfor lithium battery with enhanced interface structure","volume":"938","author":"Lv","year":"2023","journal-title":"J. Alloys Compd."},{"issue":"10","key":"2026100809101137400_cit22","doi-asserted-by":"publisher","first-page":"4303","DOI":"10.1021\/acsaem.3c03240","article-title":"Interface strategies for enhancing the lithium-ion transport of composite\npolymer electrolytes toward high-performance solid-state batteries","volume":"7","author":"Liu","year":"2024","journal-title":"ACS Appl. Energy Mater."},{"issue":"18","key":"2026100809101137400_cit23","doi-asserted-by":"publisher","first-page":"3410","DOI":"10.1039\/D4SM01297F","article-title":"Advances in poly (ethylene oxide)-based\nsolid-state lithium-ion battery research","volume":"21","author":"Li","year":"2025","journal-title":"Soft\nMatter"},{"key":"2026100809101137400_cit24","doi-asserted-by":"publisher","first-page":"367","DOI":"10.1016\/j.electacta.2018.01.101","article-title":"Poly (ethylene\noxide carbonates) solid polymer electrolytes for lithium batteries","volume":"264","author":"Meabe","year":"2018","journal-title":"Electrochim. Acta"},{"key":"2026100809101137400_cit25","doi-asserted-by":"publisher","first-page":"109729","DOI":"10.1016\/j.compositesb.2022.109729","article-title":"Reducing the crystallinity\nof PEO-based composite electrolyte for high performance lithium batteries","volume":"234","author":"Li","year":"2022","journal-title":"Composites, Part B"},{"issue":"11","key":"2026100809101137400_cit26","doi-asserted-by":"publisher","first-page":"1741","DOI":"10.1002\/celc.201600221","article-title":"Sodium bis (fluorosulfonyl) imide\/poly\n(ethylene oxide) polymer electrolytes for sodium-ion batteries","volume":"3","author":"Qi","year":"2016","journal-title":"ChemElectroChem"},{"issue":"22","key":"2026100809101137400_cit27","doi-asserted-by":"publisher","first-page":"11251","DOI":"10.1039\/c3ra47191h","article-title":"Glymes as versatile\nsolvents for chemical reactions and processes:\nfrom the laboratory to industry","volume":"4","author":"Tang","year":"2014","journal-title":"RSC Adv."},{"issue":"14","key":"2026100809101137400_cit28","doi-asserted-by":"publisher","first-page":"4963","DOI":"10.1021\/ma061866d","article-title":"Crystallization\nkinetics of glyme\u2013 LiX and PEO\u2013 LiX polymer electrolytes","volume":"40","author":"Henderson","year":"2007","journal-title":"Macromolecules"},{"issue":"7","key":"2026100809101137400_cit29","doi-asserted-by":"publisher","first-page":"1631","DOI":"10.1039\/C7EE00546F","article-title":"Intercalation of solvated Na-ions\ninto graphite","volume":"10","author":"Seidl","year":"2017","journal-title":"Energy Environ. Sci."},{"key":"2026100809101137400_cit30","doi-asserted-by":"publisher","first-page":"1365","DOI":"10.1016\/j.electacta.2016.11.112","article-title":"Chemical intercalation\nof solvated sodium ions in graphite","volume":"222","author":"Guan","year":"2016","journal-title":"Electrochim.\nActa"},{"issue":"3","key":"2026100809101137400_cit31","doi-asserted-by":"publisher","first-page":"A5323","DOI":"10.1149\/2.0431903jes","article-title":"Investigation\nof electrochemical sodium-ion intercalation behavior into graphite-based\nelectrodes","volume":"166","author":"Kondo","year":"2019","journal-title":"J. Electrochem. Soc."},{"key":"2026100809101137400_cit32","doi-asserted-by":"publisher","first-page":"239","DOI":"10.1016\/j.electacta.2019.02.110","article-title":"Ion transport\nand association study of glyme-based electrolytes with lithium and\nsodium salts","volume":"304","author":"Morales","year":"2019","journal-title":"Electrochim. Acta"},{"issue":"1","key":"2026100809101137400_cit33","doi-asserted-by":"publisher","first-page":"275","DOI":"10.1021\/acs.jpcb.7b10158","article-title":"Solvation\nstructure of sodium bis (fluorosulfonyl) imide-glyme solvate ionic\nliquids and its influence on cycling of Na-MNC cathodes","volume":"122","author":"Geysens","year":"2018","journal-title":"J. Phys. Chem. B"},{"issue":"36","key":"2026100809101137400_cit34","doi-asserted-by":"publisher","first-page":"10293","DOI":"10.1021\/acs.jpcb.1c05793","article-title":"NaFSI and\nNaTFSI solutions in ether\nsolvents from monoglyme to poly (ethylene oxide)\u2500a molecular\ndynamics study","volume":"125","author":"Wro\u0301bel","year":"2021","journal-title":"J. Phys. Chem. B"},{"issue":"14","key":"2026100809101137400_cit35","doi-asserted-by":"publisher","first-page":"1795","DOI":"10.1002\/cssc.201600034","article-title":"The Nature and Impact of Side Reactions in Glyme-based\nSodium\u2013Oxygen Batteries","volume":"9","author":"Black","year":"2016","journal-title":"ChemSusChem"},{"issue":"3","key":"2026100809101137400_cit36","doi-asserted-by":"publisher","first-page":"1021","DOI":"10.1039\/D1GC03996B","article-title":"Glyme-based electrolytes: suitable\nsolutions for next-generation lithium batteries","volume":"24","author":"Di Lecce","year":"2022","journal-title":"Green Chem."},{"issue":"33","key":"2026100809101137400_cit37","doi-asserted-by":"publisher","first-page":"13121","DOI":"10.1021\/ja203983r","article-title":"Oxidative-stability\nenhancement and charge transport mechanism in glyme\u2013lithium\nsalt equimolar complexes","volume":"133","author":"Yoshida","year":"2011","journal-title":"J. Am. Chem. Soc."},{"issue":"7","key":"2026100809101137400_cit38","doi-asserted-by":"publisher","first-page":"070534","DOI":"10.1149\/1945-7111\/ab7aa0","article-title":"Polymer electrolytes\nfor sodium batteries","volume":"167","author":"Qiao","year":"2020","journal-title":"J. Electrochem. Soc."},{"issue":"32","key":"2026100809101137400_cit39","doi-asserted-by":"publisher","first-page":"17949","DOI":"10.1021\/acs.jpcc.6b06160","article-title":"Solvation structure\nand concentration in glyme-based sodium electrolytes:\nA combined spectroscopic and computational study","volume":"120","author":"Wahlers","year":"2016","journal-title":"J. Phys. Chem. C"},{"issue":"9","key":"2026100809101137400_cit40","doi-asserted-by":"publisher","first-page":"4747","DOI":"10.1021\/acs.jpcc.7b09995","article-title":"Predicting\nion association in sodium electrolytes: A transferrable\nmodel for investigating glymes","volume":"122","author":"Li","year":"2018","journal-title":"J. Phys. Chem.\nC"},{"issue":"1","key":"2026100809101137400_cit41","doi-asserted-by":"publisher","first-page":"109","DOI":"10.1080\/10610270108034888","article-title":"Inclusion\nof Poly (ethylene\nglycol) s by Crystalline (R)-(1-Naphthyl) glycyl-(R)-phenylglycine","volume":"13","author":"Akazome","year":"2001","journal-title":"Supramol. Chem."},{"key":"2026100809101137400_cit42","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS-a\nflexible\nsimulation tool for particle-based materials modeling at the atomic,\nmeso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"issue":"13","key":"2026100809101137400_cit43","doi-asserted-by":"publisher","first-page":"2157","DOI":"10.1002\/jcc.21224","article-title":"PACKMOL:\nA package for building initial configurations for molecular dynamics\nsimulations","volume":"30","author":"Marti\u0301nez","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"33","key":"2026100809101137400_cit44","doi-asserted-by":"publisher","first-page":"6998","DOI":"10.1021\/jp991011l","article-title":"Derivation\nof class II force fields.\n7. Nonbonded force field parameters for organic compounds","volume":"103","author":"Ewig","year":"1999","journal-title":"J. Phys. Chem. B"},{"issue":"23","key":"2026100809101137400_cit45","doi-asserted-by":"publisher","first-page":"5658","DOI":"10.1021\/cm0509328","article-title":"Force field\nfor mica-type silicates and dynamics of octadecylammonium chains grafted\nto montmorillonite","volume":"17","author":"Heinz","year":"2005","journal-title":"Chem. Mater."},{"issue":"44","key":"2026100809101137400_cit46","doi-asserted-by":"publisher","first-page":"25237","DOI":"10.1021\/acs.jpcc.8b06991","article-title":"Mechanism behind\nthe unusually high conductivities of high concentrated sodium ion\nglyme-based electrolytes","volume":"122","author":"Galle Kankanamge","year":"2018","journal-title":"J. Phys. Chem. C"},{"issue":"5","key":"2026100809101137400_cit47","doi-asserted-by":"publisher","first-page":"054504","DOI":"10.1063\/5.0214769","article-title":"A transferable classical force field\nto describe glyme based lithium solvate ionic liquids","volume":"161","author":"Carrillo-Boho\u0301rquez","year":"2024","journal-title":"J. Chem. Phys."},{"issue":"1","key":"2026100809101137400_cit48","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1146\/annurev.biophys.28.1.155","article-title":"Molecular dynamics\nsimulations of biomolecules: long-range\nelectrostatic effects","volume":"28","author":"Sagui","year":"1999","journal-title":"Annu. Rev. Biophys. Biomol.\nStruct."},{"issue":"2","key":"2026100809101137400_cit49","first-page":"384","article-title":"Replica exchange molecular\ndynamics","volume":"34","author":"Cheng","year":"2022","journal-title":"Prog. Chem."},{"issue":"6","key":"2026100809101137400_cit50","doi-asserted-by":"publisher","first-page":"1087","DOI":"10.1063\/1.1699114","article-title":"Equation of\nstate calculations by fast computing machines","volume":"21","author":"Metropolis","year":"1953","journal-title":"J. Chem. Phys."},{"key":"2026100809101137400_cit51","first-page":"141","article-title":"Ab\ninitio molecular\ndynamics: Theory and implementation","volume-title":"Modern\nMethods And Algorithms Of Quantum Chemistry","author":"Marx","year":"2000"},{"issue":"19","key":"2026100809101137400_cit52","doi-asserted-by":"publisher","first-page":"194103","DOI":"10.1063\/5.0007045","article-title":"CP2K: An electronic\nstructure and\nmolecular dynamics software package-Quickstep: Efficient and accurate\nelectronic structure calculations","volume":"152","author":"Ku\u0308hne","year":"2020","journal-title":"J. Chem.\nPhys."},{"issue":"23","key":"2026100809101137400_cit53","doi-asserted-by":"publisher","first-page":"234102","DOI":"10.1063\/1.1926272","article-title":"The Perdew\u2013Burke\u2013Ernzerhof\nexchange-correlation functional applied to the G2\u20131 test set\nusing a plane-wave basis set","volume":"122","author":"Paier","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026100809101137400_cit54","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1016\/B978-0-12-809835-6.00007-4","article-title":"A comprehensive\noverview of the DFT-D3 London-dispersion correction","volume-title":"Non-Covalent Interactions In Quantum Chemistry And Physics","author":"Goerigk","year":"2017"},{"issue":"1","key":"2026100809101137400_cit55","doi-asserted-by":"publisher","first-page":"015009","DOI":"10.1088\/0965-0393\/17\/1\/015009","article-title":"Optimized\nGaussian basis sets for Goedecker\u2013Teter\u2013Hutter pseudopotentials","volume":"17","author":"Zijlstra","year":"2009","journal-title":"Modell. Simul. Mater. Sci. Eng."},{"issue":"1","key":"2026100809101137400_cit56","doi-asserted-by":"publisher","first-page":"1208","DOI":"10.1021\/acs.chemrev.1c00237","article-title":"Structural analysis\nof molecular materials using the\npair distribution function","volume":"122","author":"Terban","year":"2022","journal-title":"Chem. Rev."},{"issue":"1","key":"2026100809101137400_cit57","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graphics"},{"issue":"15","key":"2026100809101137400_cit58","doi-asserted-by":"publisher","first-page":"5017","DOI":"10.1021\/ma980997e","article-title":"Molecular\ndynamics simulation of penetrant diffusion in amorphous polypropylene:\ndiffusion mechanisms and simulation size effects","volume":"32","author":"Cuthbert","year":"1999","journal-title":"Macromolecules"},{"issue":"7","key":"2026100809101137400_cit59","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/cphc.201200016","article-title":"An MD study of the\napplicability of the Walden rule\nand the Nernst\u2013Einstein model for ionic liquids","volume":"13","author":"Liu","year":"2012","journal-title":"ChemPhysChem"},{"issue":"43","key":"2026100809101137400_cit60","doi-asserted-by":"publisher","first-page":"9680","DOI":"10.1021\/acs.jpcb.0c07704","article-title":"Estimates of electrical\nconductivity from molecular\ndynamics simulations: how to invest the computational effort","volume":"124","author":"Kubisiak","year":"2020","journal-title":"J. Phys. Chem. B"},{"issue":"1","key":"2026100809101137400_cit61","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1038\/s41524-023-00996-8","article-title":"Nonequilibrium molecular dynamics\nfor accelerated computation of ion\u2013ion correlated conductivity\nbeyond Nernst\u2013Einstein limitation","volume":"9","author":"Sasaki","year":"2023","journal-title":"Npj\nComput. Mater."},{"issue":"31","key":"2026100809101137400_cit62","doi-asserted-by":"publisher","first-page":"15962","DOI":"10.1039\/D0TA04266H","article-title":"Counterion\ncondensation or lack of solvation? Understanding the activity of ions\nin thin film block copolymer electrolytes","volume":"8","author":"Lei","year":"2020","journal-title":"J.\nMater. Chem. A"},{"issue":"7","key":"2026100809101137400_cit63","doi-asserted-by":"publisher","first-page":"2107","DOI":"10.1016\/j.bpj.2010.07.058","article-title":"Ionic partition and transport in\nmulti-ionic channels: a molecular dynamics simulation study of the\nOmpF bacterial porin","volume":"99","author":"Faraudo","year":"2010","journal-title":"Biophys. J."},{"key":"2026100809101137400_cit64","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198803195.001.0001","volume-title":"Computer simulation\nof liquids","author":"Allen","year":"2017"},{"issue":"15","key":"2026100809101137400_cit65","doi-asserted-by":"publisher","first-page":"1261","DOI":"10.1080\/08927020701675622","article-title":"Accurate computation\nof shear viscosity from equilibrium molecular\ndynamics simulations","volume":"33","author":"Nevins","year":"2007","journal-title":"Mol. Simul."},{"issue":"11","key":"2026100809101137400_cit66","doi-asserted-by":"publisher","first-page":"3658","DOI":"10.1021\/jp036234x","article-title":"Molecular dynamics simulation of\nthe shear viscosity of molten alkali halides","volume":"108","author":"Galamba","year":"2004","journal-title":"J. Phys. Chem. B"},{"issue":"1","key":"2026100809101137400_cit67","doi-asserted-by":"publisher","first-page":"209","DOI":"10.1063\/1.1421362","article-title":"Determining\nthe shear viscosity of model liquids from molecular dynamics simulations","volume":"116","author":"Hess","year":"2002","journal-title":"J. Chem. Phys."},{"issue":"29","key":"2026100809101137400_cit68","doi-asserted-by":"publisher","first-page":"14426","DOI":"10.1021\/jp062885s","article-title":"Transport properties\nof the ionic liquid 1-ethyl-3-methylimidazolium\nchloride from equilibrium molecular dynamics simulation. The effect\nof temperature","volume":"110","author":"Rey-Castro","year":"2006","journal-title":"J. Phys. Chem. B"},{"issue":"8","key":"2026100809101137400_cit69","doi-asserted-by":"publisher","first-page":"3537","DOI":"10.1021\/acs.jctc.5b00351","article-title":"Reliable\nviscosity calculation from\nequilibrium molecular dynamics simulations: A time decomposition method","volume":"11","author":"Zhang","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2026100809101137400_cit70","doi-asserted-by":"crossref","unstructured":"Brehm, M.; Kirchner, B.\n          TRAVIS-a\nfree analyzer and visualizer for Monte Carlo and molecular dynamics\ntrajectories; American Chemical Society, 2011.","DOI":"10.1186\/1758-2946-4-S1-F1"},{"issue":"16","key":"2026100809101137400_cit71","doi-asserted-by":"publisher","first-page":"164105","DOI":"10.1063\/5.0005078","article-title":"TRAVIS\u2500A free\nanalyzer for trajectories from molecular simulation","volume":"152","author":"Brehm","year":"2020","journal-title":"J. Chem. Phys."},{"issue":"22","key":"2026100809101137400_cit72","doi-asserted-by":"publisher","first-page":"224505","DOI":"10.1063\/1.3511719","article-title":"The van Hove distribution\nfunction for Brownian hard spheres: Dynamical test particle theory\nand computer simulations for bulk dynamics","volume":"133","author":"Hopkins","year":"2010","journal-title":"J. Chem. Phys."},{"issue":"22","key":"2026100809101137400_cit73","doi-asserted-by":"publisher","first-page":"14270","DOI":"10.1039\/C4CP05550K","article-title":"Simulations\nof room temperature ionic liquids: from polarizable to coarse-grained\nforce fields","volume":"17","author":"Salanne","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"42","key":"2026100809101137400_cit74","doi-asserted-by":"publisher","first-page":"9957","DOI":"10.1021\/acs.jpcb.7b08258","article-title":"Molecular dynamics\nsimulations of ionic liquid based\nelectrolytes for Na-ion batteries: Effects of force field","volume":"121","author":"Kubisiak","year":"2017","journal-title":"J. Phys. Chem. B"},{"issue":"13","key":"2026100809101137400_cit75","doi-asserted-by":"publisher","first-page":"7940","DOI":"10.1021\/acs.chemrev.8b00763","article-title":"Molecular\ndynamics simulations of ionic liquids and electrolytes using polarizable\nforce fields","volume":"119","author":"Bedrov","year":"2019","journal-title":"Chem. Rev."}],"container-title":["The Journal of Physical\nChemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.6c05191","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/40\/10674\/68614787\/acs.jpcb.6c05191.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/40\/10674\/68614787\/acs.jpcb.6c05191.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T13:30:44Z","timestamp":1791466244000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article\/130\/40\/10674\/5436252\/Solvation-Structure-Ion-Association-and-Transport"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,23]]},"references-count":75,"journal-issue":{"issue":"40","published-online":{"date-parts":[[2026,9,23]]},"published-print":{"date-parts":[[2026,10,8]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.6c05191","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,23]]}}}