Chenglong Sun, Xia Li, Yahui Yin, Weilian Zhang, Chun Zhao, Xianzhen Xu* and Zhiguo Liu*,
{"title":"离子液体对CaCl2溶液汽液平衡的研究：模拟和分子相互作用分析","authors":"Chenglong Sun, Xia Li, Yahui Yin, Weilian Zhang, Chun Zhao, Xianzhen Xu* and Zhiguo Liu*, ","doi":"10.1021/acs.jced.4c0053010.1021/acs.jced.4c00530","DOIUrl":null,"url":null,"abstract":"<p >CaCl<sub>2</sub> is a typical inorganic salt with a hygroscopic aqueous solution and a low eutectic point, and it has excellent snow-melting ability at low temperatures. The VLE of aqueous solutions of CaCl<sub>2</sub> with three ionic liquids ([AOEMIM][BF<sub>4</sub>], [HOEMIM][BF<sub>4</sub>], and [EMIM][BF<sub>4</sub>]) over the pressure range of 6.3–99.8 kPa was investigated. The NRTL model was used for correlation fitting to the VLE data. The total average interaction and hydrogen bonding energies were investigated using the COSMOthermX 2021 software, and the interactions were further elucidated by analyzing the absorption peaks using FTIR. The results showed that the hydrogen bonding interaction energy of water molecules decreased with increasing ionic liquid concentration, resulting in increased volatility of water molecules and higher vapor pressure in high-concentration ionic liquid solutions. The order of the effects of the three ionic liquids on decreasing the hydrogen bonding interaction energy of water molecules was [AOEMIM][BF<sub>4</sub>] > [HOEMIM][BF<sub>4</sub>] > [EMIM][BF<sub>4</sub>].</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"972–983 972–983"},"PeriodicalIF":2.0000,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study on Vapor–Liquid Equilibrium of CaCl2 Solutions with Ionic Liquids: Modeling and Molecular Interaction Analysis\",\"authors\":\"Chenglong Sun, Xia Li, Yahui Yin, Weilian Zhang, Chun Zhao, Xianzhen Xu* and Zhiguo Liu*, \",\"doi\":\"10.1021/acs.jced.4c0053010.1021/acs.jced.4c00530\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >CaCl<sub>2</sub> is a typical inorganic salt with a hygroscopic aqueous solution and a low eutectic point, and it has excellent snow-melting ability at low temperatures. The VLE of aqueous solutions of CaCl<sub>2</sub> with three ionic liquids ([AOEMIM][BF<sub>4</sub>], [HOEMIM][BF<sub>4</sub>], and [EMIM][BF<sub>4</sub>]) over the pressure range of 6.3–99.8 kPa was investigated. The NRTL model was used for correlation fitting to the VLE data. The total average interaction and hydrogen bonding energies were investigated using the COSMOthermX 2021 software, and the interactions were further elucidated by analyzing the absorption peaks using FTIR. The results showed that the hydrogen bonding interaction energy of water molecules decreased with increasing ionic liquid concentration, resulting in increased volatility of water molecules and higher vapor pressure in high-concentration ionic liquid solutions. The order of the effects of the three ionic liquids on decreasing the hydrogen bonding interaction energy of water molecules was [AOEMIM][BF<sub>4</sub>] > [HOEMIM][BF<sub>4</sub>] > [EMIM][BF<sub>4</sub>].</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 2\",\"pages\":\"972–983 972–983\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2025-01-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.4c00530\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.4c00530","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Study on Vapor–Liquid Equilibrium of CaCl2 Solutions with Ionic Liquids: Modeling and Molecular Interaction Analysis
CaCl2 is a typical inorganic salt with a hygroscopic aqueous solution and a low eutectic point, and it has excellent snow-melting ability at low temperatures. The VLE of aqueous solutions of CaCl2 with three ionic liquids ([AOEMIM][BF4], [HOEMIM][BF4], and [EMIM][BF4]) over the pressure range of 6.3–99.8 kPa was investigated. The NRTL model was used for correlation fitting to the VLE data. The total average interaction and hydrogen bonding energies were investigated using the COSMOthermX 2021 software, and the interactions were further elucidated by analyzing the absorption peaks using FTIR. The results showed that the hydrogen bonding interaction energy of water molecules decreased with increasing ionic liquid concentration, resulting in increased volatility of water molecules and higher vapor pressure in high-concentration ionic liquid solutions. The order of the effects of the three ionic liquids on decreasing the hydrogen bonding interaction energy of water molecules was [AOEMIM][BF4] > [HOEMIM][BF4] > [EMIM][BF4].
期刊介绍：
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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