{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:03:46Z","timestamp":1760144626696,"version":"build-2065373602"},"reference-count":79,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T00:00:00Z","timestamp":1714435200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"ACS Petroleum Research Fund","award":["57803-UR10","W911NF-23-1-0264","IST-ID\/100\/2018","IST-ID\/93\/2018"],"award-info":[{"award-number":["57803-UR10","W911NF-23-1-0264","IST-ID\/100\/2018","IST-ID\/93\/2018"]}]},{"DOI":"10.13039\/100000006","name":"Office of Naval Research","doi-asserted-by":"publisher","award":["57803-UR10","W911NF-23-1-0264","IST-ID\/100\/2018","IST-ID\/93\/2018"],"award-info":[{"award-number":["57803-UR10","W911NF-23-1-0264","IST-ID\/100\/2018","IST-ID\/93\/2018"]}],"id":[{"id":"10.13039\/100000006","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","award":["57803-UR10","W911NF-23-1-0264","IST-ID\/100\/2018","IST-ID\/93\/2018"],"award-info":[{"award-number":["57803-UR10","W911NF-23-1-0264","IST-ID\/100\/2018","IST-ID\/93\/2018"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Anion-driven, nanoscale polar\u2013apolar structural organization is investigated in a solvate ionic liquid (SIL) setting by comparing sulfonate-based anions with long and short perfluorinated alkyl chains. Representative SILs are created from 1,2-bis(2-methoxyethoxy)ethane (\u201ctriglyme\u201d or \u201cG3\u201d), lithium nonafluoro-1-butanesulfonate, and lithium trifluoromethanesulfonate. Molecular dynamics simulations, density functional theory computations, and vibrational spectroscopy provide insight into the overall liquid structure, cation\u2013solvent interactions, and cation\u2013anion association. Significant competition between G3 and anions for cation-binding sites characterizes the G3\u2013LiC4F9SO3 mixtures. Only 50% of coordinating G3 molecules form tetradentate complexes with Li+ in [(G3)1Li][C4F9SO3]. Moreover, the SIL is characterized by extensive amounts of ion pairing. Based on these observations, [(G3)1Li][C4F9SO3] is classified as a \u201cpoor\u201d SIL, similar to the analogous [(G3)1Li][CF3SO3] system. Even though the comparable basicity of the CF3SO3\u2212 and C4F9SO3\u2212 anions leads to similar SIL classifications, the hydrophobic fluorobutyl groups support extensive apolar domain formation. These apolar moieties permeate throughout [(G3)1Li][C4F9SO3] and persist even at relatively low dilution ratios of [(G3)10Li][C4F9SO3]. By way of comparison, the CF3 group is far too short to sustain polar\u2013apolar segregation. This demonstrates how chemically modifying the anions to include hydrophobic groups can impart unique nanoscale organization to a SIL. Moreover, tuning these nano-segregated fluorinated domains could, in principle, control the presence of dimensionally ordered states in these mixtures without changing the coordination of the lithium ions.<\/jats:p>","DOI":"10.3390\/molecules29092071","type":"journal-article","created":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T08:14:31Z","timestamp":1714464871000},"page":"2071","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A Computational and Spectroscopic Analysis of Solvate Ionic Liquids Containing Anions with Long and Short Perfluorinated Alkyl Chains"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2454-1795","authenticated-orcid":false,"given":"Karina","family":"Shimizu","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6119-9602","authenticated-orcid":false,"given":"Adilson Alves","family":"de Freitas","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal"}]},{"given":"Jacob T.","family":"Allred","sequence":"additional","affiliation":[{"name":"Department of Natural Sciences, Northeastern State University, 611 N Grand Ave., Tahlequah, OK 74464, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9503-0664","authenticated-orcid":false,"given":"Christopher M.","family":"Burba","sequence":"additional","affiliation":[{"name":"Department of Natural Sciences, Northeastern State University, 611 N Grand Ave., Tahlequah, OK 74464, USA"}]}],"member":"1968","published-online":{"date-parts":[[2024,4,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"6357","DOI":"10.1021\/cr500411q","article-title":"Structure and Nanostructure in Ionic Liquids","volume":"115","author":"Hayes","year":"2015","journal-title":"Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"S159","DOI":"10.1088\/0953-8984\/15\/1\/320","article-title":"Liquid Structure of 1,3-Dimethylimidazolium Salts","volume":"15","author":"Hardacre","year":"2003","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"074510","DOI":"10.1063\/1.3473825","article-title":"Small Angle Neutron Scattering from 1-Alkyl-3-Methylimidazolium Hexafluorophosphate Ionic Liquids ([CnMim][PF6], n = 4, 6, and 8)","volume":"133","author":"Hardacre","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1063\/1.1523917","article-title":"Structure of Molten 1,3-Dimethylimidazolium Chloride Using Neutron Diffraction","volume":"118","author":"Hardacre","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"12055","DOI":"10.1021\/jp060924u","article-title":"Liquid Structure of the Ionic Liquid 1,3-Dimethylimidazolium Bis{(Trifluoromethyl)Sulfonyl}amide","volume":"110","author":"Deetlefs","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"21357","DOI":"10.1021\/jp062895t","article-title":"Thermodynamics, Structure, and Dynamics in Room Temperature Ionic Liquids: The Case of 1-Butyl-3-Methyl Imidazolium Hexafluorophosphate ([Bmim][PF6])","volume":"110","author":"Triolo","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"6885","DOI":"10.1021\/jp502968u","article-title":"Structure and Aggregation in the 1,3-Dialkyl-Imidazolium Bis(Trifluoromethylsulfonyl)Imide Ionic Liquid Family: 2. from Single to Double Long Alkyl Side Chains","volume":"118","author":"Bernardes","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1016\/j.cplett.2008.04.027","article-title":"Morphology of 1-Alkyl-3-Methylimidazolium Hexafluorophosphate Room Temperature Ionic Liquids","volume":"457","author":"Triolo","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1039\/C1FD00073J","article-title":"New Experimental Evidence Supporting the Mesoscopic Segregation Model in Room Temperature Ionic Liquids","volume":"154","author":"Russina","year":"2012","journal-title":"Faraday Discuss."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"114521","DOI":"10.1063\/1.3565458","article-title":"Liquid Structure of 1-Alkyl-3-Methylimidazolium-Hexafluorophosphates by Wide Angle X-Ray and Neutron Scattering and Molecular Dynamics","volume":"134","author":"Macchiagodena","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"4641","DOI":"10.1021\/jp067705t","article-title":"Nanoscale Segregation in Room Temperature Ionic Liquids","volume":"111","author":"Triolo","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"10889","DOI":"10.1021\/jp406374a","article-title":"Alkylimidazolium Based Ionic Liquids: Impact of Cation Symmetry on Their Nanoscale Structural Organization","volume":"117","author":"Rocha","year":"2013","journal-title":"J. Phys. Chem. B"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"5103","DOI":"10.1039\/c2cc30609c","article-title":"SAXS Anti-Peaks Reveal the Length-Scales of Dual Positive-Negative and Polar\u2013Apolar Ordering in Room-Temperature Ionic Liquids","volume":"48","author":"Kashyap","year":"2012","journal-title":"Chem. Commun."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"064501","DOI":"10.1063\/1.3526958","article-title":"Temperature-Dependent Structure of Methyltributylammonium Bis(Trifluoromethylsulfonyl)Amide: X-ray Scattering and Simulations","volume":"134","author":"Santos","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1039\/C1FD00059D","article-title":"Temperature-Dependent Structure of Ionic Liquids: X-ray Scattering and Simulations","volume":"154","author":"Kashyap","year":"2012","journal-title":"Faraday Discuss."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1672","DOI":"10.1021\/acs.jpcb.9b00449","article-title":"Temperature Dependence of Static Structure Factor Peak Intensities for a Pyrrolidinium-Based Ionic Liquid","volume":"123","author":"Mackoy","year":"2019","journal-title":"J. Phys. Chem. B"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"13101","DOI":"10.1039\/C7CP01971H","article-title":"Direct Experimental Observation of Mesoscopic Fluorous Domains in Fluorinated Room Temperature Ionic Liquids","volume":"19","author":"Yoshida","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"111110","DOI":"10.1016\/j.molliq.2019.111110","article-title":"Mesoscopic Structural Organization in Fluorinated Pyrrolidinium-Based Room Temperature Ionic Liquids","volume":"289","author":"Appetecchi","year":"2019","journal-title":"J. Mol. Liq."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"193816","DOI":"10.1063\/1.5016236","article-title":"Nanoscale Organization in the Fluorinated Room Temperature Ionic Liquid: Tetraethyl Ammonium (Trifluoromethanesulfonyl)(Nonafluorobutylsulfonyl)Imide","volume":"148","author":"Appetecchi","year":"2018","journal-title":"J. Chem. Phys."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"074504","DOI":"10.1063\/1.5111643","article-title":"Structural Analysis of Ionic Liquids with Symmetric and Asymmetric Fluorinated Anions","volume":"151","author":"Zhao","year":"2019","journal-title":"J. Chem. Phys."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"621","DOI":"10.1038\/nmat2448","article-title":"Ionic-Liquid Materials for the Electrochemical Challenges of the Future","volume":"8","author":"Armand","year":"2009","journal-title":"Nat. Mater."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"6633","DOI":"10.1021\/acs.chemrev.7b00246","article-title":"Introduction: Ionic Liquids","volume":"117","author":"Lei","year":"2017","journal-title":"Chem. Rev."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1246\/cl.2010.753","article-title":"Physicochemical Properties of Glyme-Li Salt Complexes as a New Family of Room-Temperature Ionic Liquids","volume":"39","author":"Tamura","year":"2010","journal-title":"Chem. Lett."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"8761","DOI":"10.1039\/c4cp00461b","article-title":"Criteria for Solvate Ionic Liquids","volume":"16","author":"Mandai","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"11323","DOI":"10.1021\/jp307378j","article-title":"Glyme-Lithium Salt Equimolar Molten Mixtures: Concentrated Solutions or Solvate Ionic Liquids?","volume":"116","author":"Ueno","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"22321","DOI":"10.1039\/C5CP03414K","article-title":"Structural and Aggregate Analyses of (Li Salt + Glyme) Mixtures: The Complex Nature of Solvate Ionic Liquids","volume":"17","author":"Shimizu","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"5144","DOI":"10.1021\/jp501319e","article-title":"Chelate Effects in Glyme\/Lithium Bis(Trifluoromethanesulfonyl)Amide Solvate Ionic Liquids. I. Stability of Solvate Cations and Correlation with Electrolyte Properties","volume":"118","author":"Zhang","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"1523","DOI":"10.1021\/jp508100s","article-title":"Effect of Ionic Size on Solvate Stability of Glyme-Based Solvate Ionic Liquids","volume":"119","author":"Mandai","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"8248","DOI":"10.1039\/C4CP05943C","article-title":"Li+ Solvation in Glyme\u2013Li Salt Solvate Ionic Liquids","volume":"17","author":"Ueno","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1039\/C1FD00112D","article-title":"Ionic Liquids: Past, Present and Future","volume":"154","author":"Angell","year":"2012","journal-title":"Faraday Discuss."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"4517","DOI":"10.1021\/acs.jpclett.0c00906","article-title":"Speciation Analysis and Thermodynamic Criteria of Solvated Ionic Liquids: Ionic Liquids or Superconcentrated Solutions?","volume":"11","author":"Arai","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1039\/C4CP04718D","article-title":"Structures of [Li(Glyme)]+ Complexes and Their Interactions with Anions in Equimolar Mixtures of Glymes and Li[TFSA]: Analysis by Molecular Dynamics Simulations","volume":"17","author":"Tsuzuki","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"1993","DOI":"10.1002\/cphc.201200843","article-title":"Intermolecular Interactions in Li+-Glyme and Li+-Glyme-TFSA\u2212 Complexes: Relationship with Physicochemical Properties of [Li(Glyme)][TFSA] Ionic Liquids","volume":"14","author":"Tsuzuki","year":"2013","journal-title":"ChemPhysChem"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"12727","DOI":"10.1021\/acs.jpcb.5b05506","article-title":"Modern Room Temperature Ionic Liquids, a Simple Guide to Understanding Their Structure and How It May Relate to Dynamics","volume":"119","author":"Araque","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"3499","DOI":"10.1021\/acs.jpcb.9b00963","article-title":"Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules","volume":"123","author":"McDaniel","year":"2019","journal-title":"J. Phys. Chem. B"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"6359","DOI":"10.1021\/acs.jpcb.1c01065","article-title":"A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids","volume":"125","author":"Sharma","year":"2021","journal-title":"J. Phys. Chem. B"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1246\/cl.1996.443","article-title":"Crystal and Molecular Structure of 1,2-Dimethoxyethane Crystallized on a New Diffractometer","volume":"25","author":"Yokoyama","year":"1996","journal-title":"Chem. Lett."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1016\/0584-8539(73)80044-3","article-title":"Infrared Spectra of Poly(Ethylene Glycol) Dimethyl Ethers in the Crystalline State","volume":"29A","author":"Matsuura","year":"1973","journal-title":"Spectrochim. Acta A"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1383","DOI":"10.1002\/polb.1986.090240702","article-title":"Vibrational Spectroscopic Studies of Conformation of Poly(Oxyethylene). II. Conformation\u2013Spectrum Correlations","volume":"24","author":"Matsuura","year":"1986","journal-title":"J. Polym. Sci. B Polym. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1002\/macp.1964.020730109","article-title":"Structural Studies on Polyethers, [-(CH2)m-O-]n. II. Molecular Structure of Polyethylene Oxide","volume":"73","author":"Tadokoro","year":"1964","journal-title":"Makromol. Chem."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"13601","DOI":"10.1021\/jp505006x","article-title":"Solvate Structures and Spectroscopic Characterization of LiTFSI Electrolytes","volume":"118","author":"Seo","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1021\/cm047881j","article-title":"Glyme-Lithium Bis(Trifluoromethanesulfonyl)Imide and Glyme-Lithium Bis(Perfluoroethanesulfonyl)Imide Phase Behavior and Solvate Structures","volume":"17","author":"Henderson","year":"2005","journal-title":"Chem. Mater."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1002\/1521-3900(200208)186:1<41::AID-MASY41>3.0.CO;2-#","article-title":"A Comparison of Local Structures in Crystalline P(EO)3LiCF3SO3 and Glyme-LiCF3SO3 Systems","volume":"186","author":"Frech","year":"2002","journal-title":"Macromol. Symp."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1016\/0022-3697(81)90030-5","article-title":"Vibrational Spectroscopy and Structure of Polymer Electrolytes, Poly(Ethylene Oxide) Complexes of Alkali Metal Salts","volume":"42","author":"Papke","year":"1981","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"9231","DOI":"10.1021\/jp062431v","article-title":"Electronic Structure and Normal Vibrations of CH3(OCH2CH2)nOCH3-M+-CF3SO3\u2212 (n = 2\u20134, M = Li, Na, and K)","volume":"110","author":"Kaulgud","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"3329","DOI":"10.1021\/jp003591o","article-title":"Molecular Dynamics Simulations and Spectroscopic Studies of Amorphous Tetraglyme (CH3O(CH2CH2O)4CH3) and Tetraglyme:LiCF3SO3 Structures","volume":"105","author":"Hyun","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"2832","DOI":"10.1021\/acs.jpclett.6b01266","article-title":"Li+ Local Structure in Li-Tetraglyme Solvate Ionic Liquid Revealed by Neutron Total Scattering Experiments with the 6\/7Li Isotopic Substitution Technique","volume":"7","author":"Saito","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"2902","DOI":"10.1063\/1.1726373","article-title":"Normal Vibrations of the Polymer Molecules of Helical Conformation. IV. Polyethylene Oxide and Polyethylene-D4 Oxide","volume":"41","author":"Yoshihara","year":"1964","journal-title":"J. Chem. Phys."},{"key":"ref_49","first-page":"2275","article-title":"Raman Spectra of Polyethers","volume":"3","author":"Matsui","year":"1965","journal-title":"J. Polym. Sci. A"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"1865","DOI":"10.1016\/0371-1951(64)80191-0","article-title":"Infrared and Raman Spectra of Polyethylene Glycol Dimethylethers in the Liquid State","volume":"20","author":"Machida","year":"1964","journal-title":"Spectrochim. Acta"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"2660","DOI":"10.1021\/ma001749x","article-title":"Local Structures in Crystalline and Amorphous Phases of Diglyme-LiCF3SO3 and Poly(Ethylene Oxide)-LiCF3SO3 Systems: Implications for the Mechanism of Ionic Transport","volume":"34","author":"Rhodes","year":"2001","journal-title":"Macromolecules"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"10700","DOI":"10.1021\/jp105437d","article-title":"Structural and Vibrational Properties of Diglyme and Longer Glymes","volume":"114","author":"Johansson","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"4260","DOI":"10.1039\/B406578F","article-title":"Raman Study of Tetraglyme\u2013LiClO4 Solvate Structures","volume":"6","author":"Grondin","year":"2004","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1007\/BF00972613","article-title":"Anion-Solvent and Anion-Cation Interactions in Lithium and Tetrabutylammonium Trifluoromethanesulfonate Solutions","volume":"23","author":"Frech","year":"1994","journal-title":"J. Solut. Chem."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"4842","DOI":"10.1016\/0032-3861(94)90741-2","article-title":"OH End-Group Coordination to Cations and Triflate Ions in PPG Systems","volume":"35","author":"Bernson","year":"1994","journal-title":"Polymer"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1021\/j100052a018","article-title":"Molecular Structures and Normal Vibrations of CF3SO3\u2212 and Its Lithium Ion Pairs and Aggregates","volume":"98","author":"Huang","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1557\/PROC-369-523","article-title":"Ionic Association of Lithium Triflate in Glymes, Model Solvents, and High Molecular Weight Poly(Ethylene Oxide)","volume":"369","author":"Frech","year":"1994","journal-title":"MRS Proc."},{"key":"ref_58","doi-asserted-by":"crossref","unstructured":"DeGroot, R.A., and Nadrchal, J. (1993). Physics Computing \u201992, World Scientific Publishing.","DOI":"10.1142\/9789814536295"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","article-title":"GROMACS: A Message-Passing Parallel Molecular Dynamics Implementation","volume":"91","author":"Berendsen","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","article-title":"GROMACS: Fast, Flexible, and Free","volume":"26","author":"Lindahl","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref_61","doi-asserted-by":"crossref","unstructured":"Markidis, S., and Laure, E. (2015). Solving Software Challenges for Exascale, Springer.","DOI":"10.1007\/978-3-319-15976-8"},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High Performance Molecular Simulations through Multi-Level Parallelism from Laptops to Supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"16893","DOI":"10.1021\/jp0476545","article-title":"Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions","volume":"108","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1007\/s00214-012-1129-7","article-title":"CL&P: A Generic and Systematic Force Field for Ionic Liquids Modeling","volume":"131","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"3592","DOI":"10.1021\/jp9120468","article-title":"Molecular Force Field for Ionic Liquids V: Hydroxyethylimidazolium, Dimethoxy-2methylimidazolium, and Fluoroalkylimidazolium Cations and Bis(Fluorosulfonyl)Amide, Perfluoroalkanesulfonylamide, and Fluoroalkylfluorophosphate Anions","volume":"114","author":"Shimizu","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1039\/C9CP04947A","article-title":"Solvate Ionic Liquids Based on Lithium Bis(Trifluoromethanesulfonyl)Imide-Glyme Systems: Coordination in MD Simulations with Scaled Charges","volume":"22","author":"Thum","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"121983","DOI":"10.1016\/j.molliq.2023.121983","article-title":"The Heterogeneous Nature of the Lithium-Ion Diffusion in Highly Concentrated Sulfolane-Based Liquid Electrolytes","volume":"382","author":"Shimizu","year":"2023","journal-title":"J. Mol. Liq."},{"key":"ref_69","unstructured":"Padua, A., Goloviznina, K., and Gong, Z. (2021). Agiliopadua\/Fftool: XML Force Field Files (v1.2.1), Zenodo."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1002\/jcc.21224","article-title":"PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations","volume":"30","author":"Andrade","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1002\/jcc.540141112","article-title":"General Atomic and Molecular Electronic Structure System","volume":"14","author":"Schmidt","year":"1993","journal-title":"J. Comput. Chem."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-Functional Thermochemistry. III. The Role of Exact Exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","article-title":"Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr","volume":"157","author":"Miehlich","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1063\/1.464303","article-title":"Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The Atoms Aluminum through Argon","volume":"98","author":"Woon","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1016\/0009-2614(80)80396-4","article-title":"Convergence Acceleration of Iterative Sequences. The Case of SCF Iteration","volume":"73","author":"Pulay","year":"1980","journal-title":"Chem. Phys. Lett."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"556","DOI":"10.1002\/jcc.540030413","article-title":"Improved SCF Convergence Acceleration","volume":"3","author":"Pulay","year":"1982","journal-title":"J. Comput. Chem."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"e1554","DOI":"10.1002\/wcms.1554","article-title":"WebMO: Web-Based Computational Chemistry Calculations in Education and Research","volume":"12","author":"Polik","year":"2021","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"1126","DOI":"10.1107\/S0021889810030499","article-title":"Fityk: A General-Purpose Peak Fitting Program","volume":"43","author":"Wojdyr","year":"2010","journal-title":"J. Appl. Crystallogr."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/9\/2071\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T14:37:06Z","timestamp":1760107026000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/9\/2071"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,4,30]]},"references-count":79,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2024,5]]}},"alternative-id":["molecules29092071"],"URL":"https:\/\/doi.org\/10.3390\/molecules29092071","relation":{},"ISSN":["1420-3049"],"issn-type":[{"type":"electronic","value":"1420-3049"}],"subject":[],"published":{"date-parts":[[2024,4,30]]}}}