Molecular dynamics simulation of the interaction between ionic liquid [OPy][BF4] and SO2

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-10-16 DOI:10.1016/j.fluid.2024.114257

Guanglai Zhu , Siwen Zhou , Zhaopeng Ma , Jianqiang Xu

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Abstract

Ionic liquids possess novel properties and can efficiently absorb harmful gases, potentially serving as a new type of absorbent. In this study, the binary system of ionic liquid N-octylpyridinium tetrafluoroborate [OPy][BF₄] and sulfur dioxide (SO₂) has been selected as the research object, and the structure and properties of the system have been studied by molecular dynamics simulation. The interaction between SO₂ and ionic liquids is explored by using the radial distribution functions (RDFs), coordination numbers (CNs) and spatial distribution functions (SDFs). The results of microstructures show that due to the strong interaction with anions, SO₂ is mostly orderly distributed around the anions of ionic liquids. However, the coordination ability of the polar region of the ionic liquid and SO₂ is nearly equivalent to that of the non-polar region. At the same time, it is found that the addition of SO₂ enhanced the order degree of the polar and the non-polar regions of ionic liquids, especially on non-polar regions. Through the discussion of the interaction between [OPy][BF₄] and SO₂, it can be concluded that the mechanism of SO₂ absorption by [OPy][BF₄] is the combined effect of anions and cations. This study aims to provide new insights for the potential applications of ionic liquids in industrial fields such as petroleum and flue gas desulfurization.

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离子液体 [OPy][BF4] 与二氧化硫相互作用的分子动力学模拟

离子液体具有新颖的特性，能有效吸收有害气体，有可能成为一种新型吸收剂。本研究以离子液体 N-辛基吡啶鎓四氟硼酸盐[OPy][BF4]和二氧化硫（SO2）的二元体系为研究对象，通过分子动力学模拟研究了该体系的结构和性质。利用径向分布函数（RDF）、配位数（CN）和空间分布函数（SDF）探讨了 SO2 与离子液体之间的相互作用。微观结构结果表明，由于与阴离子的强相互作用，二氧化硫大多有序地分布在离子液体的阴离子周围。然而，离子液体极性区域与 SO2 的配位能力几乎等同于非极性区域。同时，研究发现 SO2 的加入增强了离子液体极性区和非极性区的有序度，尤其是在非极性区。通过讨论[OPy][BF4]与 SO2 的相互作用，可以得出[OPy][BF4]吸收 SO2 的机理是阴阳离子的共同作用。本研究旨在为离子液体在石油和烟气脱硫等工业领域的潜在应用提供新的见解。

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.