{"title":"阴阳离子协同作用对纤维素在离子液体中溶解的影响的分子动力学研究","authors":"","doi":"10.1016/j.molliq.2024.126348","DOIUrl":null,"url":null,"abstract":"<div><div>This work systematically explores the interaction between cellulose and various ionic liquids (ILs) formed by the pairing of glycine cations with diverse anions. Results show that the interaction of anions with cellulose decreases in the order of [CH<sub>3</sub>COO]<sup>−</sup> > [Im]<sup>−</sup> > [SCN]<sup>−</sup> > Cl<sup>−</sup> > [PF<sub>6</sub>]<sup>−</sup>, differing from imidazole-based ionic liquids. The synergistic effect of anions and cations is crucial for cellulose dissolution. Moreover, the electronegativity of anions can enhance their interaction with cellulose. Short alkyl chains (n = 1, 3, 5) reduce hydrogen bonding due to steric hindrance, while longer chains (n = 9) promote diffusion and hydrogen bond formation. The introduction of electron-withdrawing groups to anions weakens their interaction with cellulose, while marginally strengthening the association between cations and cellulose. Overall, a delicate balance among anion-cation-cellulose interactions is essential for effective cellulose dissolution. The obtained results are anticipated to be of significant importance in the rational design of innovative amino acid-based ionic liquids, aiming to achieve efficient cellulose dissolution.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":5.3000,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular dynamics study on effects of the synergistic effect of anions and cations on the dissolution of cellulose in ionic liquids\",\"authors\":\"\",\"doi\":\"10.1016/j.molliq.2024.126348\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This work systematically explores the interaction between cellulose and various ionic liquids (ILs) formed by the pairing of glycine cations with diverse anions. Results show that the interaction of anions with cellulose decreases in the order of [CH<sub>3</sub>COO]<sup>−</sup> > [Im]<sup>−</sup> > [SCN]<sup>−</sup> > Cl<sup>−</sup> > [PF<sub>6</sub>]<sup>−</sup>, differing from imidazole-based ionic liquids. The synergistic effect of anions and cations is crucial for cellulose dissolution. Moreover, the electronegativity of anions can enhance their interaction with cellulose. Short alkyl chains (n = 1, 3, 5) reduce hydrogen bonding due to steric hindrance, while longer chains (n = 9) promote diffusion and hydrogen bond formation. The introduction of electron-withdrawing groups to anions weakens their interaction with cellulose, while marginally strengthening the association between cations and cellulose. Overall, a delicate balance among anion-cation-cellulose interactions is essential for effective cellulose dissolution. The obtained results are anticipated to be of significant importance in the rational design of innovative amino acid-based ionic liquids, aiming to achieve efficient cellulose dissolution.</div></div>\",\"PeriodicalId\":371,\"journal\":{\"name\":\"Journal of Molecular Liquids\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2024-10-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Liquids\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0167732224024073\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732224024073","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Molecular dynamics study on effects of the synergistic effect of anions and cations on the dissolution of cellulose in ionic liquids
This work systematically explores the interaction between cellulose and various ionic liquids (ILs) formed by the pairing of glycine cations with diverse anions. Results show that the interaction of anions with cellulose decreases in the order of [CH3COO]− > [Im]− > [SCN]− > Cl− > [PF6]−, differing from imidazole-based ionic liquids. The synergistic effect of anions and cations is crucial for cellulose dissolution. Moreover, the electronegativity of anions can enhance their interaction with cellulose. Short alkyl chains (n = 1, 3, 5) reduce hydrogen bonding due to steric hindrance, while longer chains (n = 9) promote diffusion and hydrogen bond formation. The introduction of electron-withdrawing groups to anions weakens their interaction with cellulose, while marginally strengthening the association between cations and cellulose. Overall, a delicate balance among anion-cation-cellulose interactions is essential for effective cellulose dissolution. The obtained results are anticipated to be of significant importance in the rational design of innovative amino acid-based ionic liquids, aiming to achieve efficient cellulose dissolution.
期刊介绍：
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
– Ionic liquids
– Surfactant solutions (including micelles and vesicles) and liquid interfaces
– Colloidal solutions and nanoparticles
– Thermotropic and lyotropic liquid crystals
– Ferrofluids
– Water, aqueous solutions and other hydrogen-bonded liquids
– Lubricants, polymer solutions and melts
– Molten metals and salts
– Phase transitions and critical phenomena in liquids and confined fluids
– Self assembly in complex liquids.– Biomolecules in solution
The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include:
– Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.)
– Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.)
– Light scattering (Rayleigh, Brillouin, PCS, etc.)
– Dielectric relaxation
– X-ray and neutron scattering and diffraction.
Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.
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