Application of PC-SAFT EoS and SCFT for the modeling of thermophysical properties comprising deep eutectic solvent and alcohols

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-01-28 DOI:10.1002/apj.3031

Ncomeka Mgxadeni, Bakusele Kabane, Ariel Hernández, Indra Bahadur, Faruq Mohammad, Ahmed Abdullah Soleiman, Hamed Hashemi, Mwadham M. Kabanda

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引用次数: 0

Abstract

Zinc (II) chloride based deep eutectic solvent (DES) were formed by mixing zinc (II) chloride with phosphoric acid. Fourier-transform infrared spectroscopy was used to identify any possible shifts when the two compounds were assorted, and differential scanning calorimetry (SDT Q600 V20.9 Build 2D) was utilized to evaluate the formation of deep eutectic solvent. Densities, $ρ$ , and speed of sound, u, of [ZnCl₂][phosphoric acid] 1:2.5 with methanol, ethanol, or propanol have been measured at T = (293.15, 303.15, 308.15, and 313.15) K and at atmospheric pressure. Excess molar volumes ( $V_{m}^{E}$ ), isentropic compressibilities ( $κ_{s}$ ), deviation in isentropic compressibility ( $Δ κ_{s}$ ), and intermolecular free length ( $L_{f}$ ) were calculated from the densities, and speed of sound, respectively. To fit the excess molar volumes and deviation in isentropic compressibilities, the Redlich–Kister smoothing polynomial was used. Also, we have used perturbed chain statistical associating fluid theory equation of state (PC-SAFT EoS) for modeling the densities of the binary mixtures, and Schaaff's collision factor theory (SCFT) and Nomoto's relation (NR) were used for modeling the speed of sounds for the binary mixtures.

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应用 PC-SAFT EoS 和 SCFT 建立包含深共晶溶剂和醇类的热物理性质模型

氯化锌（II）与磷酸混合形成了基于氯化锌（II）的深共晶溶剂（DES）。傅立叶变换红外光谱法用于确定两种化合物混合时可能发生的偏移，差示扫描量热法（SDT Q600 V20.9 Build 2D）用于评估深共晶溶剂的形成。在 T = (293.15、303.15、308.15 和 313.15) K 和大气压力下测量了[ZnCl2][磷酸] 1:2.5 与甲醇、乙醇或丙醇的密度、ρ$$ \uprho $$和声速 u。过剩摩尔体积 (VmE$$ {V}_m^E $$)、等熵压缩率 (κs$$ {\kappa}_s $$)、等熵压缩率偏差 (Δκs$$ \varDelta {\kappa}_s $$)和分子间自由长度 (Lf$$ {L}_f $$)分别由密度和声速计算得出。为了拟合过剩摩尔体积和等熵压缩率偏差，我们使用了 Redlich-Kister 平滑多项式。此外，我们还使用扰动链统计关联流体理论状态方程（PC-SAFT EoS）来模拟二元混合物的密度，并使用 Schaaff 碰撞因子理论（SCFT）和 Nomoto 关系（NR）来模拟二元混合物的声速。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.