{"title":"基于贝叶斯优化的三元钾单阳离子离子液体研究。","authors":"Longjie Liu, Atsushi Kitada, Atsuo Yamada","doi":"10.1021/acs.jpcb.5c01869","DOIUrl":null,"url":null,"abstract":"<p><p>Potassium single cation ionic liquid (SCIL) electrolytes, comprising a combination of potassium molten salts, have garnered interest as an alternative to highly flammable organic solvents. However, the expense of lowering eutectic temperatures and precisely determining eutectic composition in multinary SCILs is prohibitive, confining the investigation to the binary system. In this study, with the assistance of Bayesian optimization, a ternary eutectic composition is efficiently identified to successfully expand the operating temperature range: the ternary SCIL, KFSI<sub>0.31</sub>TFSI<sub>0.25</sub>TFA<sub>0.44</sub>, exhibits a low melting point at approximately 43 °C and can maintain a supercooled liquid state over 3 months at room temperature, whereas the introduction of strong Lewis base TFA<sup>-</sup> increased the cation-anion Coulombic interactions, causing a decrease in conductivity compared to the binary SCIL.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"5026-5032"},"PeriodicalIF":2.9000,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ternary Potassium Single Cation Ionic Liquids Explored by Bayesian Optimization.\",\"authors\":\"Longjie Liu, Atsushi Kitada, Atsuo Yamada\",\"doi\":\"10.1021/acs.jpcb.5c01869\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Potassium single cation ionic liquid (SCIL) electrolytes, comprising a combination of potassium molten salts, have garnered interest as an alternative to highly flammable organic solvents. However, the expense of lowering eutectic temperatures and precisely determining eutectic composition in multinary SCILs is prohibitive, confining the investigation to the binary system. In this study, with the assistance of Bayesian optimization, a ternary eutectic composition is efficiently identified to successfully expand the operating temperature range: the ternary SCIL, KFSI<sub>0.31</sub>TFSI<sub>0.25</sub>TFA<sub>0.44</sub>, exhibits a low melting point at approximately 43 °C and can maintain a supercooled liquid state over 3 months at room temperature, whereas the introduction of strong Lewis base TFA<sup>-</sup> increased the cation-anion Coulombic interactions, causing a decrease in conductivity compared to the binary SCIL.</p>\",\"PeriodicalId\":60,\"journal\":{\"name\":\"The Journal of Physical Chemistry B\",\"volume\":\" \",\"pages\":\"5026-5032\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-05-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry B\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpcb.5c01869\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/5/13 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry B","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpcb.5c01869","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/5/13 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Ternary Potassium Single Cation Ionic Liquids Explored by Bayesian Optimization.
Potassium single cation ionic liquid (SCIL) electrolytes, comprising a combination of potassium molten salts, have garnered interest as an alternative to highly flammable organic solvents. However, the expense of lowering eutectic temperatures and precisely determining eutectic composition in multinary SCILs is prohibitive, confining the investigation to the binary system. In this study, with the assistance of Bayesian optimization, a ternary eutectic composition is efficiently identified to successfully expand the operating temperature range: the ternary SCIL, KFSI0.31TFSI0.25TFA0.44, exhibits a low melting point at approximately 43 °C and can maintain a supercooled liquid state over 3 months at room temperature, whereas the introduction of strong Lewis base TFA- increased the cation-anion Coulombic interactions, causing a decrease in conductivity compared to the binary SCIL.
期刊介绍：
An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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