Molecular dynamics study on effects of the synergistic effect of anions and cations on the dissolution of cellulose in ionic liquids

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Liquids Pub Date : 2024-10-28 DOI:10.1016/j.molliq.2024.126348

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Abstract

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.

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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

这项研究系统地探讨了纤维素与甘氨酸阳离子与不同阴离子配对形成的各种离子液体（ILs）之间的相互作用。结果表明，阴离子与纤维素的相互作用依次为[CH3COO]- > [Im]- > [SCN]- > Cl- >[PF6]-，与咪唑基离子液体不同。阴离子和阳离子的协同效应对纤维素的溶解至关重要。此外，阴离子的电负性可增强它们与纤维素的相互作用。短烷基链（n = 1、3、5）会因立体阻碍而减少氢键，而长烷基链（n = 9）则会促进扩散和氢键的形成。在阴离子中引入抽电子基团会减弱它们与纤维素的相互作用，而阳离子与纤维素之间的联系则会略微加强。总之，阴离子-阳离子-纤维素之间相互作用的微妙平衡对于有效溶解纤维素至关重要。预计这些结果对于合理设计创新的氨基酸基离子液体以实现高效纤维素溶解具有重要意义。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

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.