{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T19:15:54Z","timestamp":1788290154232,"version":"build-2803163510"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"34","license":[{"start":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T00:00:00Z","timestamp":1786924800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T00:00:00Z","timestamp":1786924800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T00:00:00Z","timestamp":1786924800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["FA9550-23-1-0484"],"award-info":[{"award-number":["FA9550-23-1-0484"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Texas Advanced Computing Center (TACC) located at University of Texas at Austin","doi-asserted-by":"publisher","award":["DMR1130078"],"award-info":[{"award-number":["DMR1130078"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,27]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Molecular dynamics simulations were employed to investigate the influence of alkali-metal ions (Li+, Na+, K+, and Cs+) and salt loading on the solvation structure, coordination environment, and transport properties of ternary electrolytes composed of a short-chain polyethylene-block-poly(ethylene oxide) (PE\u2013PEO) surfactant, the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TFSI]), and alkali-metal salts M(TFSI). Radial distribution functions, coordination-number analysis, and denticity distributions reveal a continuous evolution in solvation structure across the alkali-metal series. At low salt loading, Li+ and Na+ are predominantly coordinated by PEO oxygen atoms, whereas increasing ionic size promotes greater participation of TFSI anions in the first coordination shell. Cs+ exhibits the largest contribution from TFSI coordination, with more than 65% of its first-shell oxygen coordination originating from anions. Increasing salt loading enhances competition between PEO and TFSI oxygen atoms for coordination sites, resulting in progressively more mixed coordination environments and increased multidentate anion binding. Self-diffusion coefficients and ion-pair lifetime analyses demonstrate that ion mobility is strongly influenced by coordination persistence and ion association. Li+ and Na+ form the most persistent coordination environments and exhibit the largest reduction in mobility with increasing salt loading. In contrast, K+ and Cs+ display shorter-lived coordination interactions and retain comparatively higher diffusivities. Across the alkali-metal series, increasing ionic size (decreased charge density) promotes greater TFSI participation as well as weaker interaction to the surrounding coordination environment, with K+ exhibiting intermediate behavior and Cs+ representing the limiting case. At elevated salt loading, stronger ion association and longer ion-pair lifetimes are accompanied by increasingly similar diffusivities among the ionic species, while K+ and Cs+ maintain higher individual diffusivities than at low salt loading. Increasing temperature enhances ion mobility across all systems by accelerating coordination-shell exchange and weakening interactions between different species. These results establish molecular-level understanding between alkali-metal ion series, solvation structure, coordination dynamics, and transport behavior in PE-PEO\/[EMIM][TFSI]\/M(TFSI) electrolytes, providing insight which may aid the design of polymer\u2013ionic liquid electrolytes for energy-storage applications.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c02444","type":"journal-article","created":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:02:17Z","timestamp":1787025737000},"page":"8651-8666","source":"Crossref","is-referenced-by-count":0,"title":["Effect of Alkali\nMetal Ions and Salt Composition on\nStructural and Dynamical Properties of Ternary Electrolytes"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-1685-6374","authenticated-orcid":true,"given":"Ajay R.","family":"Dwivedi","sequence":"first","affiliation":[{"name":"University of Tennessee , , , ,","place":["Knoxville, Tennessee, United States, 37996"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhenghao","family":"Zhu","sequence":"additional","affiliation":[{"name":"University of Tennessee , , , ,","place":["Knoxville, Tennessee, United States, 37996"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6711-3390","authenticated-orcid":true,"given":"Reza","family":"Foudazi","sequence":"additional","affiliation":[{"name":"University of Oklahoma , , , ,","place":["Norman, Oklahoma, United States, 73019"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1064-8233","authenticated-orcid":true,"given":"Stephen J.","family":"Paddison","sequence":"additional","affiliation":[{"name":"University of Tennessee , , , ,","place":["Knoxville, Tennessee, United States, 37996"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,17]]},"reference":[{"issue":"9","key":"2026090114353106800_cit1","doi-asserted-by":"publisher","first-page":"3243","DOI":"10.1039\/c1ee01598b","article-title":"Challenges\nin the development of advanced Li-ion batteries: a review","volume":"4","author":"Etacheri","year":"2011","journal-title":"Energy Environ. Sci."},{"issue":"6861","key":"2026090114353106800_cit2","doi-asserted-by":"publisher","first-page":"359","DOI":"10.1038\/35104644","article-title":"Issues and challenges facing rechargeable lithium batteries","volume":"414","author":"Tarascon","year":"2001","journal-title":"Nature"},{"issue":"7179","key":"2026090114353106800_cit3","doi-asserted-by":"publisher","first-page":"652","DOI":"10.1038\/451652a","article-title":"Building better batteries","volume":"451","author":"Armand","year":"2008","journal-title":"Nature"},{"issue":"27","key":"2026090114353106800_cit4","doi-asserted-by":"publisher","first-page":"9876","DOI":"10.1039\/c0jm04396f","article-title":"3D lithium\nion batteries\u2500from\nfundamentals to fabrication","volume":"21","author":"Roberts","year":"2011","journal-title":"J. Mater. Chem."},{"issue":"9","key":"2026090114353106800_cit5","doi-asserted-by":"publisher","first-page":"2419","DOI":"10.1016\/j.jpowsour.2009.11.048","article-title":"Lithium batteries:\nStatus, prospects and future","volume":"195","author":"Scrosati","year":"2010","journal-title":"J. Power Sources"},{"key":"2026090114353106800_cit6","doi-asserted-by":"publisher","first-page":"4245","DOI":"10.1021\/cr020730k","article-title":"What Are Batteries,\nFuel Cells, and Supercapacitors?","volume":"104","author":"Winter","year":"2004","journal-title":"Chem. Rev."},{"issue":"10","key":"2026090114353106800_cit7","doi-asserted-by":"publisher","first-page":"4303","DOI":"10.1021\/cr030203g","article-title":"Nonaqueous\nliquid electrolytes for lithium-based rechargeable batteries","volume":"104","author":"Xu","year":"2004","journal-title":"Chem. Rev."},{"issue":"1","key":"2026090114353106800_cit8","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1039\/D2IM00051B","article-title":"Ionic liquid\/poly (ionic\nliquid)-based electrolytes for lithium batteries","volume":"1","author":"Ma","year":"2023","journal-title":"Ind. Chem. Mater."},{"issue":"1","key":"2026090114353106800_cit9","doi-asserted-by":"publisher","first-page":"349","DOI":"10.1146\/annurev-chembioeng-080615-034655","article-title":"Computer simulations of ion transport\nin polymer electrolyte membranes","volume":"7","author":"Mogurampelly","year":"2016","journal-title":"Annu. Rev.\nChem. Biomol. Eng."},{"issue":"2","key":"2026090114353106800_cit10","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1016\/S0378-7753(98)00193-1","article-title":"Review\nof gel-type polymer electrolytes\nfor lithium-ion batteries","volume":"77","author":"Song","year":"1999","journal-title":"J. Power Sources"},{"issue":"24","key":"2026090114353106800_cit11","doi-asserted-by":"publisher","first-page":"6305","DOI":"10.1039\/D3QM00759F","article-title":"Polymer-based\nelectrolytes for solid-state lithium\nbatteries with a wide operating temperature range","volume":"7","author":"Li","year":"2023","journal-title":"Mater. Chem. Front."},{"issue":"34","key":"2026090114353106800_cit12","doi-asserted-by":"publisher","first-page":"6823","DOI":"10.1088\/0953-8984\/7\/34\/007","article-title":"Physical properties\nof solid polymer electrolyte PEO (LiTFSI) complexes","volume":"7","author":"Gorecki","year":"1995","journal-title":"J. Phys.: Condens. Matter"},{"key":"2026090114353106800_cit13","doi-asserted-by":"publisher","first-page":"790","DOI":"10.1016\/S0378-7753(01)00609-7","article-title":"Investigation\non lithium\u2013polymer\nelectrolyte batteries","volume":"97","author":"Appetecchi","year":"2001","journal-title":"J. Power Sources"},{"issue":"26","key":"2026090114353106800_cit14","doi-asserted-by":"publisher","first-page":"5567","DOI":"10.1016\/j.electacta.2006.03.016","article-title":"Ionic liquids as electrolytes","volume":"51","author":"Galin\u0301ski","year":"2006","journal-title":"Electrochim. Acta"},{"key":"2026090114353106800_cit15","doi-asserted-by":"crossref","DOI":"10.1002\/9781118003350","volume-title":"Electrochemical Aspects\nof Ionic Liquids","author":"Ohno","year":"2011"},{"issue":"2","key":"2026090114353106800_cit16","doi-asserted-by":"publisher","first-page":"601","DOI":"10.1016\/j.jpowsour.2009.06.089","article-title":"Ionic liquids\nas electrolytes for\nLi-ion batteries\u2013An overview of electrochemical studies","volume":"194","author":"Lewandowski","year":"2009","journal-title":"J. Power Sources"},{"issue":"10","key":"2026090114353106800_cit17","doi-asserted-by":"publisher","first-page":"6636","DOI":"10.1021\/acs.chemrev.6b00776","article-title":"Multiscale studies\non ionic liquids","volume":"117","author":"Dong","year":"2017","journal-title":"Chem. Rev."},{"issue":"10","key":"2026090114353106800_cit18","doi-asserted-by":"publisher","first-page":"7113","DOI":"10.1021\/acs.chemrev.6b00594","article-title":"Are ionic liquids chemically\nstable?","volume":"117","author":"Wang","year":"2017","journal-title":"Chem. Rev."},{"issue":"40","key":"2026090114353106800_cit19","doi-asserted-by":"publisher","first-page":"12727","DOI":"10.1021\/acs.jpcb.5b05506","article-title":"Modern\nroom temperature ionic liquids,\na simple guide to understanding their structure and how it may relate\nto dynamics","volume":"119","author":"Araque","year":"2015","journal-title":"J. Phys. Chem. B"},{"issue":"43","key":"2026090114353106800_cit20","doi-asserted-by":"publisher","first-page":"15825","DOI":"10.1021\/ja906337p","article-title":"Are there stable ion-pairs\nin room-temperature ionic liquids? Molecular dynamics simulations\nof 1-n-butyl-3-methylimidazolium hexafluorophosphate","volume":"131","author":"Zhao","year":"2009","journal-title":"J. Am. Chem. Soc."},{"issue":"7","key":"2026090114353106800_cit21","doi-asserted-by":"publisher","first-page":"2102","DOI":"10.1021\/jp077026y","article-title":"Transport\ncoefficients, Raman spectroscopy, and computer simulation of lithium\nsalt solutions in an ionic liquid","volume":"112","author":"Monteiro","year":"2008","journal-title":"J. Phys.\nChem. B"},{"issue":"34","key":"2026090114353106800_cit22","doi-asserted-by":"publisher","first-page":"16879","DOI":"10.1021\/jp061930t","article-title":"Li+ cation\nenvironment, transport,\nand mechanical properties of the LiTFSI doped N-methyl-N-alkylpyrrolidinium+\nTFSI-ionic liquids","volume":"110","author":"Borodin","year":"2006","journal-title":"J. Phys. Chem. B"},{"issue":"22","key":"2026090114353106800_cit23","doi-asserted-by":"publisher","first-page":"11993","DOI":"10.1021\/acs.jpcc.6b02449","article-title":"Computational\nand experimental study\nof li-doped ionic liquids at electrified interfaces","volume":"120","author":"Haskins","year":"2016","journal-title":"J. Phys. Chem. C"},{"issue":"2","key":"2026090114353106800_cit24","doi-asserted-by":"publisher","first-page":"877","DOI":"10.1021\/jp909486z","article-title":"Structure and transport\nproperties\nof the LiPF6 doped 1-ethyl-2, 3-dimethyl-imidazolium hexafluorophosphate\nionic liquids: A molecular dynamics study","volume":"114","author":"Niu","year":"2010","journal-title":"J.\nPhys. Chem. B"},{"issue":"21","key":"2026090114353106800_cit25","doi-asserted-by":"publisher","first-page":"10228","DOI":"10.1021\/jp0620872","article-title":"Lithium secondary\nbatteries using modified-imidazolium room-temperature ionic liquid","volume":"110","author":"Seki","year":"2006","journal-title":"J. Phys. Chem. B"},{"issue":"33","key":"2026090114353106800_cit26","doi-asserted-by":"publisher","first-page":"7202","DOI":"10.1039\/b902200g","article-title":"Transport properties of ionic liquid\nelectrolytes with organic diluents","volume":"11","author":"Bayley","year":"2009","journal-title":"Phys. Chem.\nChem. Phys."},{"issue":"26","key":"2026090114353106800_cit27","doi-asserted-by":"publisher","first-page":"4583","DOI":"10.1016\/j.electacta.2004.04.041","article-title":"Room temperature\nmolten salts as lithium battery electrolyte","volume":"49","author":"Garcia","year":"2004","journal-title":"Electrochim. Acta"},{"issue":"9","key":"2026090114353106800_cit28","doi-asserted-by":"publisher","first-page":"1453","DOI":"10.1039\/b818176d","article-title":"Solubility,\nionic conductivity and\nviscosity of lithium salts in room temperature ionic liquids","volume":"11","author":"Rosol","year":"2009","journal-title":"Green Chem."},{"key":"2026090114353106800_cit29","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1002\/9783527825769.ch12","article-title":"Ionic Liquid\nand Polymer-Based Electrolytes for Sodium Battery Applications","volume":"2","author":"Forsyth","year":"2022","journal-title":"Sodium-Ion Batteries: Materials, Characterization, and Technology"},{"issue":"16","key":"2026090114353106800_cit30","doi-asserted-by":"publisher","first-page":"7493","DOI":"10.1021\/acs.chemmater.2c00260","article-title":"Revealing the anion\nchemistry effect on transport properties of ternary\ngel polymer electrolytes","volume":"34","author":"Martinez-Ibanez","year":"2022","journal-title":"Chem. Mater."},{"key":"2026090114353106800_cit31","doi-asserted-by":"publisher","first-page":"232554","DOI":"10.1016\/j.jpowsour.2022.232554","article-title":"Highly-concentrated\nbis (fluorosulfonyl) imide-based ternary gel\npolymer electrolytes for high-voltage lithium metal batteries","volume":"557","author":"Martinez-Ibanez","year":"2023","journal-title":"J. Power Sources"},{"issue":"4","key":"2026090114353106800_cit32","doi-asserted-by":"publisher","first-page":"322","DOI":"10.1021\/mz3006457","article-title":"Lithium ion transport\nmechanism in ternary polymer electrolyte-ionic\nliquid mixtures: A molecular dynamics simulation study","volume":"2","author":"Diddens","year":"2013","journal-title":"ACS Macro Lett."},{"issue":"4","key":"2026090114353106800_cit33","doi-asserted-by":"publisher","first-page":"1113","DOI":"10.1021\/jp409800r","article-title":"Simulation study of the lithium ion transport mechanism in ternary\npolymer electrolytes: the critical role of the segmental mobility","volume":"118","author":"Diddens","year":"2014","journal-title":"J. Phys. Chem. B"},{"issue":"2","key":"2026090114353106800_cit34","doi-asserted-by":"publisher","first-page":"024904","DOI":"10.1063\/1.4926470","article-title":"Polymer-ionic liquid ternary systems\nfor Li-battery electrolytes: Molecular dynamics studies of LiTFSI\nin a EMIm-TFSI and PEO blend","volume":"143","author":"Costa","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026090114353106800_cit35","doi-asserted-by":"publisher","first-page":"330","DOI":"10.1016\/j.electacta.2012.03.084","article-title":"Ionic mobility in ternary polymer\nelectrolytes for lithium-ion batteries","volume":"86","author":"Joost","year":"2012","journal-title":"Electrochim.\nActa"},{"issue":"1","key":"2026090114353106800_cit36","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/j.ssi.2011.08.010","article-title":"Lithium ion\ntransport and ion\u2013polymer\ninteraction in PEO based polymer electrolyte plasticized with ionic\nliquid","volume":"201","author":"Kumar","year":"2011","journal-title":"Solid State Ionics"},{"issue":"12","key":"2026090114353106800_cit37","doi-asserted-by":"publisher","first-page":"1016","DOI":"10.1016\/j.elecom.2003.09.017","article-title":"Ionic liquids to the rescue? Overcoming\nthe ionic conductivity limitations of polymer electrolytes","volume":"5","author":"Shin","year":"2003","journal-title":"Electrochem. Commun."},{"issue":"26","key":"2026090114353106800_cit38","doi-asserted-by":"publisher","first-page":"17947","DOI":"10.1039\/D3RA02488A","article-title":"An ionic liquid-and\nPEO-based ternary polymer electrolyte for lithium metal batteries:\nan advanced processing solvent-free approach for solid electrolyte\nprocessing","volume":"13","author":"Herbers","year":"2023","journal-title":"RSC Adv."},{"issue":"9","key":"2026090114353106800_cit39","doi-asserted-by":"publisher","first-page":"3921","DOI":"10.1021\/acs.macromol.3c02669","article-title":"Ternary solid polymer\nelectrolytes at the electrochemical interface: A computational study","volume":"57","author":"Rivera-Pousa","year":"2024","journal-title":"Macromolecules"},{"key":"2026090114353106800_cit40","doi-asserted-by":"publisher","first-page":"310","DOI":"10.1016\/j.jpowsour.2016.04.073","article-title":"The cost of lithium is unlikely to\nupend the price\nof Li-ion storage systems","volume":"320","author":"Ciez","year":"2016","journal-title":"J. Power Sources"},{"key":"2026090114353106800_cit41","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1016\/j.rser.2014.04.018","article-title":"The future of lithium\navailability for electric vehicle batteries","volume":"35","author":"Speirs","year":"2014","journal-title":"Renewable and Sustainable Energy Reviews"},{"issue":"4","key":"2026090114353106800_cit42","doi-asserted-by":"publisher","first-page":"838","DOI":"10.1039\/d5sm00673b","article-title":"Gel polymer electrolytes: definitions,\nclassification,\nrheology, and interfacial properties","volume":"22","author":"Samani","year":"2026","journal-title":"Soft Matter"},{"issue":"3","key":"2026090114353106800_cit43","doi-asserted-by":"publisher","first-page":"1992","DOI":"10.1021\/jacs.3c10510","article-title":"Understanding polymerized\nionic liquids as solid polymer electrolytes for sodium batteries","volume":"146","author":"Makhlooghiazad","year":"2024","journal-title":"J. Am. Chem. Soc."},{"key":"2026090114353106800_cit44","doi-asserted-by":"crossref","DOI":"10.1201\/9780203710968","volume-title":"Revival:\nPractical Handbook of Physical Properties of Rocks and Minerals (1988)","author":"Carmichael","year":"2017"},{"issue":"2","key":"2026090114353106800_cit45","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1021\/acs.jcim.9b00750","article-title":"Molecular dynamics simulations of polymer\u2013ionic\nliquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte\nfor sodium and potassium ion batteries","volume":"60","author":"de Souza","year":"2020","journal-title":"J. Chem.\nInf. Model."},{"key":"2026090114353106800_cit46","doi-asserted-by":"publisher","first-page":"142635","DOI":"10.1016\/j.electacta.2023.142635","article-title":"Exploring structural\nand dynamical properties of polymer-ionic liquid ternary electrolytes\nfor sodium ion batteries","volume":"461","author":"Mota","year":"2023","journal-title":"Electrochim. Acta"},{"issue":"35","key":"2026090114353106800_cit47","doi-asserted-by":"publisher","first-page":"20108","DOI":"10.1021\/acs.jpcc.8b05573","article-title":"Insights into the structure and transport\nof the lithium, sodium, magnesium, and zinc bis (trifluoromethansulfonyl)\nimide salts in ionic liquids","volume":"122","author":"Borodin","year":"2018","journal-title":"J. Phys. Chem.\nC"},{"issue":"2","key":"2026090114353106800_cit48","doi-asserted-by":"publisher","first-page":"024906","DOI":"10.1063\/1.4861219","article-title":"Effects of\nionic liquids on cation\ndynamics in amorphous polyethylene oxide electrolytes","volume":"140","author":"Chattoraj","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2026090114353106800_cit49","doi-asserted-by":"publisher","first-page":"630","DOI":"10.1016\/j.jpowsour.2013.06.153","article-title":"Ionic liquid\nbased electrolytes for sodium-ion batteries: Na+ solvation and ionic\nconductivity","volume":"245","author":"Monti","year":"2014","journal-title":"J. Power Sources"},{"issue":"27","key":"2026090114353106800_cit50","doi-asserted-by":"publisher","first-page":"14736","DOI":"10.1021\/acs.jpcc.6b04729","article-title":"[Py1, 4] FSI-NaFSI-based\nionic liquid electrolyte for sodium batteries: Na+ solvation and interfacial\nnanostructure on Au (111)","volume":"120","author":"Carstens","year":"2016","journal-title":"J. Phys. Chem. C"},{"issue":"18","key":"2026090114353106800_cit51","doi-asserted-by":"publisher","first-page":"6298","DOI":"10.1021\/acs.chemmater.8b01955","article-title":"Effect of\nsalt concentration on ion\nclustering and transport in polymer solid electrolytes: a molecular\ndynamics study of PEO\u2013LiTFSI","volume":"30","author":"Molinari","year":"2018","journal-title":"Chem. Mater."},{"issue":"4","key":"2026090114353106800_cit52","doi-asserted-by":"publisher","first-page":"198","DOI":"10.1021\/acscentsci.5b00195","article-title":"Systematic computational\nand experimental investigation\nof lithium-ion transport mechanisms in polyester-based polymer electrolytes","volume":"1","author":"Webb","year":"2015","journal-title":"ACS Cent. Sci."},{"key":"2026090114353106800_cit53","doi-asserted-by":"publisher","first-page":"2606","DOI":"10.1149\/ma2025-02542606mtgabs","article-title":"Ternary Electrolyte System of PE-PEO\/Ionic-Liquids\/Salts:\nMolecular Dynamics Study","volume":"248","author":"Dwivedi","year":"2025","journal-title":"Electrochemical Society\nMeeting Abstracts"},{"key":"2026090114353106800_cit54","doi-asserted-by":"crossref","unstructured":"Dwivedi, A. R.; Foudazi, R.; Paddison, S. J.\n          The Affect\nof Mono and Multivalent Metal Ions in Structural and Dynamical Behavior\nof Ternary Electrolytes (PE-PEO\/Ionic-Liquids\/Salts) Using MD Simulations. In  249th ECS Meeting. (May 24\u201328, 2026); ECS, 2026.","DOI":"10.1149\/MA2026-01492421mtgabs"},{"key":"2026090114353106800_cit55","doi-asserted-by":"publisher","first-page":"106810","DOI":"10.1016\/j.reactfunctpolym.2026.106810","article-title":"Ionic liquid-doped block copolymer electrolytes: Monovalent\ncation interactions with poly (ethylene oxide)","volume":"226","author":"Samani","year":"2026","journal-title":"React. Funct. Polym."},{"key":"2026090114353106800_cit56","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS-a\nflexible simulation tool for particle-based materials modeling at\nthe atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput.\nPhys. Commun."},{"issue":"18","key":"2026090114353106800_cit57","doi-asserted-by":"publisher","first-page":"5882","DOI":"10.1021\/acs.jpcb.5b00689","article-title":"The general\nAMBER force field (GAFF)\ncan accurately predict thermodynamic and transport properties of many\nionic liquids","volume":"119","author":"Sprenger","year":"2015","journal-title":"J. Phys. Chem. B"},{"issue":"30","key":"2026090114353106800_cit58","doi-asserted-by":"publisher","first-page":"9020","DOI":"10.1021\/jp8001614","article-title":"Determination of alkali and halide\nmonovalent ion parameters for use in explicitly solvated biomolecular\nsimulations","volume":"112","author":"Joung","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"2026090114353106800_cit59","unstructured":"Frisch, M.\n          \n          Gaussian\n09, Revision d. 01, Gaussian; Inc: Wallingford CT, 2009; Vol. 201."},{"issue":"18","key":"2026090114353106800_cit60","doi-asserted-by":"publisher","first-page":"1449","DOI":"10.1080\/08927022.2014.985675","article-title":"A charge-modified general amber force\nfield for phospholipids: improved structural properties in the tensionless\nensemble","volume":"41","author":"Slingsby","year":"2015","journal-title":"Mol. Simul."},{"issue":"20","key":"2026090114353106800_cit61","doi-asserted-by":"publisher","first-page":"6183","DOI":"10.1021\/acs.jcim.3c01153","article-title":"AmberTools","volume":"63","author":"Case","year":"2023","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"2026090114353106800_cit62","doi-asserted-by":"publisher","first-page":"100020","DOI":"10.1016\/j.jil.2022.100020","article-title":"Charge\nscaling parameter evaluation for multivalent ionic liquids with fixed\npoint charge force fields","volume":"2","author":"Barbosa","year":"2022","journal-title":"Journal of Ionic\nLiquids"},{"issue":"13","key":"2026090114353106800_cit63","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":"3","key":"2026090114353106800_cit64","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical\ndynamics: Equilibrium phase-space distributions","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A:At., Mol., Opt. Phys."},{"issue":"1","key":"2026090114353106800_cit65","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","article-title":"A unified\nformulation of the constant temperature molecular dynamics methods","volume":"81","author":"Nose\u0301","year":"1984","journal-title":"J. Chem. Phys."},{"issue":"3","key":"2026090114353106800_cit66","doi-asserted-by":"publisher","first-page":"2499","DOI":"10.1103\/PhysRevA.34.2499","article-title":"Constant-pressure\nequations of motion","volume":"34","author":"Hoover","year":"1986","journal-title":"Phys. Rev. A:At., Mol.,\nOpt. Phys."},{"issue":"1","key":"2026090114353106800_cit67","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual\nmolecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graphics"},{"issue":"10","key":"2026090114353106800_cit68","doi-asserted-by":"publisher","first-page":"2319","DOI":"10.1002\/jcc.21787","article-title":"MDAnalysis:\na toolkit for the analysis of molecular dynamics simulations","volume":"32","author":"Michaud-Agrawal","year":"2011","journal-title":"J. Comput. Chem."},{"issue":"4","key":"2026090114353106800_cit69","doi-asserted-by":"publisher","first-page":"954","DOI":"10.1021\/je034261a","article-title":"Thermophysical\nproperties of imidazolium-based ionic liquids","volume":"49","author":"Fredlake","year":"2004","journal-title":"J. Chem. Eng. Data"},{"issue":"42","key":"2026090114353106800_cit70","doi-asserted-by":"publisher","first-page":"9957","DOI":"10.1021\/acs.jpcb.7b08258","article-title":"Molecular dynamics simulations 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":"44","key":"2026090114353106800_cit71","doi-asserted-by":"publisher","first-page":"12292","DOI":"10.1021\/acs.jpcb.1c07782","article-title":"How temperature, pressure,\nand salt\nconcentration affect correlations in LiTFSI\/EMIM-TFSI electrolytes:\na molecular dynamics study","volume":"125","author":"Kubisiak","year":"2021","journal-title":"J. Phys. Chem. B"},{"issue":"1","key":"2026090114353106800_cit72","doi-asserted-by":"publisher","first-page":"382","DOI":"10.1039\/C5CP05111H","article-title":"The influence of cations\non lithium ion coordination and transport in ionic liquid electrolytes:\na MD simulation study","volume":"18","author":"Lesch","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"38","key":"2026090114353106800_cit73","doi-asserted-by":"publisher","first-page":"11295","DOI":"10.1021\/jp5061705","article-title":"Computational and experimental investigation\nof Li-doped\nionic liquid electrolytes:[pyr14][TFSI],[pyr13][FSI], and [EMIM][BF4]","volume":"118","author":"Haskins","year":"2014","journal-title":"J. Phys. Chem. B"},{"issue":"42","key":"2026090114353106800_cit74","doi-asserted-by":"publisher","first-page":"12801","DOI":"10.1021\/jp3052246","article-title":"Li+ solvation and transport properties\nin ionic liquid\/lithium salt mixtures: A molecular dynamics simulation\nstudy","volume":"116","author":"Li","year":"2012","journal-title":"J. Phys. Chem. B"},{"issue":"1","key":"2026090114353106800_cit75","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1021\/acs.jpcc.7b09322","article-title":"Na-Ion solvation and high transference\nnumber in superconcentrated ionic liquid electrolytes: a theoretical\napproach","volume":"122","author":"Chen","year":"2018","journal-title":"J. Phys. Chem. C"},{"issue":"2","key":"2026090114353106800_cit76","doi-asserted-by":"publisher","first-page":"413","DOI":"10.1021\/acs.jpcb.9b10391","article-title":"Molecular dynamics\ninvestigation\nof correlations in ion transport in MeTFSI\/EMIM\u2013TFSI (Me= Li,\nNa) electrolytes","volume":"124","author":"Kubisiak","year":"2020","journal-title":"J. Phys. Chem. B"}],"container-title":["The Journal of Physical\nChemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.6c02444","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/34\/8651\/66735053\/acs.jpcb.6c02444.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/34\/8651\/66735053\/acs.jpcb.6c02444.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T18:35:38Z","timestamp":1788287738000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article\/130\/34\/8651\/5267837\/Effect-of-Alkali-Metal-Ions-and-Salt-Composition"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,17]]},"references-count":76,"journal-issue":{"issue":"34","published-online":{"date-parts":[[2026,8,17]]},"published-print":{"date-parts":[[2026,8,27]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.6c02444","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,17]]}}}