Molecular dynamics simulation study on the adsorption characteristics and microstructures of pyridinium ionic liquids on the surface of carbon nanotubes

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI:10.1016/j.molliq.2025.127733

Guanglai Zhu , Qingfu Liu , Zhicong Liu , Jianqiang Xu

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Abstract

The unique tubular nanostructure of carbon nanotubes (CNTs) gives them excellent physicochemical properties, but the nature of easy agglomeration among CNTs limits their applications. CNTs modified by attaching ionic liquids (ILs) to the surface can improve their solubility. In this work, we used molecular dynamics simulations to study the adsorption characteristics of the pyridinium ILs with different lengths of alkyl chains, N-butylpyridinium tetrafluoroborate ([BPy][BF₄]) and N-octylpyridinium tetrafluoroborate ([OPy][BF₄]), on the surface of CNTs with different diameters. It was found that the ILs adsorbed on the surface of CNTs and formed a dense layer, and the radial density of [BPy][BF₄] with shorter alkyl chain had better regularity with the increase of the CNTs’ diameter. This is because the alkyl chains tend to adhere to the surface of CNTs, which further indicates that the length of the alkyl chains has a strong influence on the density distribution; the pyridine ring also tends to lie flat on the surface of the CNTs, and the anions are dispersedly embedded between the cations that are aggregated on the surface of the CNTs.

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吡啶离子液体在碳纳米管表面吸附特性及微观结构的分子动力学模拟研究

碳纳米管（CNTs）独特的管状纳米结构使其具有优异的物理化学性能，但CNTs之间容易团聚的性质限制了其应用。通过离子液体修饰碳纳米管可以提高碳纳米管的溶解度。在这项工作中，我们利用分子动力学模拟研究了不同烷基链长度的吡啶类化合物n -丁基四氟硼酸吡啶（[BPy][BF4]）和n -辛基四氟硼酸吡啶（[OPy][BF4]）在不同直径的碳纳米管表面的吸附特性。结果表明，ILs吸附在CNTs表面形成致密层，且随着CNTs直径的增大，烷基链较短的[BPy][BF4]径向密度具有较好的规律性。这是因为烷基链倾向于附着在CNTs表面，这进一步表明烷基链的长度对密度分布有很强的影响；吡啶环也趋于平躺在CNTs表面，阴离子分散嵌入在聚集在CNTs表面的阳离子之间。

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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.