Experimental and theoretical studies to investigate molecular interactions between ethylene glycol oligomers and 1-butyl-3-methylimidazolium bromide

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics Pub Date : 2024-06-14 DOI:10.1016/j.jct.2024.107336

Pooja Rani, Pooja Devi, Jyoti Kataria

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引用次数: 0

Abstract

The thermophysical characteristics of pure liquids and their mixes are substantial in applied as well as theoretical research. This paper presents the measured data on: density ( $ρ$ ), viscosity $(η)$ , refractive index ( $n_{D}$ ) and consequent calculated parameters: {excess molar volume ( $V_{m}^{E}$ ), partial molar volume ( ${\bar{V}}_{m}$ ), excess partial molar volume ( ${\bar{V}}_{m}^{E}$ ), deviation in viscosity $(Δ η)$ , excess Gibbs energy of activation of viscous flow ( $Δ G^{* E}$ ), deviation in refractive index ( $Δ_{ϕ} n_{D}$ ) and deviation in molar refraction ( $Δ_{x} R_{M}$ )} of binaries containing 1-butyl-3-methylimidazolium bromide ([BMIM]Br) with glycol oligomers (mono/di/tri/tetra-ethylene glycol) at T/K = 298.15–313.15 and pressure p/MPa = 0.1. The Redlich-Kister equation efficiently estimates the standard deviation between the experimental and calculated excess properties. The interactions between constituents were considered while interpreting the obtained results. The values of $V_{m}^{E}$ , ${\bar{V}}_{m}^{E}$ , $Δ η$ , $Δ_{ϕ} n_{D}$ and $Δ_{x} R_{M}$ exhibited negative trends throughout the range, whereas $Δ G^{* E}$ values displayed a sigmoidal shift (negative to positive) with increasing [BMIM]Br concentration. The $V_{m}^{E}$ data has been explored in terms of Prigogine-Flory-Patterson (PFP) and Graph theories to elucidate the deviations in thermophysical properties of the mixtures caused by variations in strength and magnitude of interactions. Additionally, the $η$ values were correlated using ten models and their correlation ability has been perceived via the average standard deviation percentage. The pure and binary mixtures were also spectroscopically examined using Fourier Transform InfraRed (FT-IR) and Raman spectroscopy to elucidate the structural variations.

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研究乙二醇低聚物和 1-丁基-3-甲基溴化咪唑鎓之间分子相互作用的实验和理论研究

纯液体及其混合物的热物理特性在应用和理论研究中都占有重要地位。本文介绍了以下方面的测量数据：密度 (ρ)、粘度 (η)、折射率 (nD) 以及相应的计算参数：{过量摩尔体积 (VmE)、部分摩尔体积 (V¯m)、过量部分摩尔体积 (V¯mE)、粘度偏差 (Δη)、过量粘流活化吉布斯能 (ΔG∗E)、含 1-丁基-3-甲基溴化咪唑鎓（[BMIM]Br）与乙二醇低聚物（单/双/三/四乙二醇）的双生子在 T/K = 298.15-313.15 和压力 p/MPa = 0.1。Redlich-Kister 方程有效地估算了实验和计算过剩特性之间的标准偏差。在解释所得结果时，考虑了成分之间的相互作用。随着 [BMIM]Br 浓度的增加，VmE、V¯mE、Δη、ΔjnD 和 ΔxRM 的值在整个范围内呈现负趋势，而 ΔG∗E 的值则呈现正余弦变化（由负到正）。根据普里戈金-弗洛里-帕特森（Prigogine-Flory-Patterson，PFP）理论和图式理论对 VmE 数据进行了探讨，以阐明相互作用的强度和大小变化所导致的混合物热物理性质的偏差。此外，还使用十种模型对 η 值进行了相关分析，并通过平均标准偏差百分比来感知其相关能力。还使用傅立叶变换红外光谱（FT-IR）和拉曼光谱对纯混合物和二元混合物进行了光谱检测，以阐明其结构变化。

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 Chemical Thermodynamics 工程技术-热力学

CiteScore

5.60

自引率

15.40%

发文量

199

审稿时长

79 days

期刊介绍： The Journal of Chemical Thermodynamics exists primarily for dissemination of significant new knowledge in experimental equilibrium thermodynamics and transport properties of chemical systems. The defining attributes of The Journal are the quality and relevance of the papers published. The Journal publishes work relating to gases, liquids, solids, polymers, mixtures, solutions and interfaces. Studies on systems with variability, such as biological or bio-based materials, gas hydrates, among others, will also be considered provided these are well characterized and reproducible where possible. Experimental methods should be described in sufficient detail to allow critical assessment of the accuracy claimed. Authors are encouraged to provide physical or chemical interpretations of the results. Articles can contain modelling sections providing representations of data or molecular insights into the properties or transformations studied. Theoretical papers on chemical thermodynamics using molecular theory or modelling are also considered. The Journal welcomes review articles in the field of chemical thermodynamics but prospective authors should first consult one of the Editors concerning the suitability of the proposed review. Contributions of a routine nature or reporting on uncharacterised materials are not accepted.