Ionic liquids at coronene surface: A computational study

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-29 DOI:10.1016/j.molliq.2025.127681

Chockalingam Gopalakrishnan , Mohandas Sanjay Kumar , Nallasivam Giri Lakshman , Muneerah Mogren Al-Mogren , Piotr Żuchowski , Majdi Hochlaf , Muthuramalingam Prakash

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引用次数: 0

Abstract

Small polyaromatic hydrocarbons (PAHs) are commonly used as graphene model surface. Here, we studied the interaction of various hydrophobic/hydrophilic ionic liquids (ILs) with coronene (COR) as graphene model surface. Various cations and anions within the IL pair were considered. To get insights on the structure, stability and spectral properties of IL@2D carbon surface, we performed diverse energetic, spectroscopic and bounding analyses. Computations show that the adsorption mechanism of ILs on COR surface is mainly driven by anions through non-covalent interactions (NCI) depending on their size and chemical composition. To explore the system’s dynamic behavior and entropy effects, we performed an ab initio molecular dynamics (AIMD) simulation, which revealed stable physisorption due to a balance of van der Waals interactions, electrostatic forces, and thermal motion. Interfacial interactions between COR surface and these ILs induce changes within the cation–anion pair interactions spanning at the COR surface, weakening of the uptake strength. Our findings are useful to identify and design new potential supercapacitor materials for energy storage applications.

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离子液体在日冕表面的计算研究

小的多芳烃（PAHs）通常被用作石墨烯的模型表面。在这里，我们研究了各种疏水/亲水性离子液体（ILs）与冕烯（COR）作为石墨烯模型表面的相互作用。考虑了IL对内的各种阳离子和阴离子。为了深入了解IL@2D碳表面的结构、稳定性和光谱特性，我们进行了各种能量、光谱和边界分析。计算表明，阴离子在COR表面的吸附机制主要是通过非共价相互作用（NCI）驱动，这取决于阴离子的大小和化学组成。为了探索系统的动力学行为和熵效应，我们进行了从头算分子动力学（AIMD）模拟，结果表明，由于范德华相互作用、静电力和热运动的平衡，系统的物理吸附稳定。COR表面与这些il之间的界面相互作用引起了在COR表面跨越的阳离子-阴离子对相互作用的变化，从而减弱了摄取强度。我们的发现有助于识别和设计用于储能应用的新型潜在超级电容器材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.