288.2-308.2 K下含乳酸酯体系的溶剂化效应分析:液-液平衡实验、热力学和量子化学研究以及相互作用机理分析

IF 2.1 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY
Shaolong Dong, Lu Chen, Xuqiang Li, Yujie Zhen, Erkang Li, Siyu Zheng, Jingli Sun, Houchun Yan and Yingmin Yu*, 
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引用次数: 0

摘要

在传统的乳酸酯合成工艺中,乳酸与4-甲基-2-戊醇(MIBC)在一定温度和酸性条件下发生酯化反应,生成2-羟基丙酸-1,3-二甲基丁基酯(DIHP)和水,形成乳酸、MIBC、DIHP和水的复合体系。为了考察两种物质在体系中的相互溶解度,本文分别在288.2 ~ 308.2 K和101.3 kPa下测定了DIHP +乳酸+水和水+ MIBC + DIHP的三元液液平衡(LLE)数据。将实测实验数据与非随机双液体(NRTL)和通用准化学(UNIQUAC)模型进行关联,得到物质间二元相互作用参数。此外,利用GUI-MATLAB工具对参数合理性进行了评价,结论表明这些参数是可靠的。这将为构建预测四元体系相行为的更完整的热力学模型提供关键和可靠的基础数据点。最后,本文将实验结果与量子化学计算相结合,在微观层面揭示了物质之间的相互作用机制,从而反映了物质之间的溶剂化效应。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Analysis of Solvation Effects in Lactic Acid Ester-Containing Systems at 288.2–308.2 K: Liquid–Liquid Equilibrium Experiments, Thermodynamic and Quantum Chemical Studies, and Interaction Mechanism Analysis

Analysis of Solvation Effects in Lactic Acid Ester-Containing Systems at 288.2–308.2 K: Liquid–Liquid Equilibrium Experiments, Thermodynamic and Quantum Chemical Studies, and Interaction Mechanism Analysis

In the traditional lactic acid ester synthesis process, lactic acid and 4-methyl-2-pentanol (MIBC) under certain temperature and acidic conditions undergo an esterification reaction to produce 2-hydroxypropanoic acid-1,3-dimethylbutyl ester (DIHP) and water, forming a complex system containing lactic acid, MIBC, DIHP, and water. To investigate the mutual solubility of the substances in the system, the ternary liquid–liquid equilibrium (LLE) data for DIHP + lactic acid + water and water + MIBC + DIHP were determined at 288.2–308.2 K and 101.3 kPa in this paper. The measured experimental data were correlated with nonrandom two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) models to obtain the binary interaction parameters between substances. In addition, parameter rationality was evaluated by using the GUI-MATLAB tool, and the conclusions indicated that these parameters were reliable. This will provide critical and reliable fundamental data points for constructing a more complete thermodynamic model that predicts the phase behavior of the quaternary system. Finally, this paper reveals the interaction mechanism between the substances at the microscopic level by combining the experimental results with quantum chemical calculations, which, in turn, reflect the solvation effects between the substances.

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来源期刊
Journal of Chemical & Engineering Data
Journal of Chemical & Engineering Data 工程技术-工程:化工
CiteScore
5.20
自引率
19.20%
发文量
324
审稿时长
2.2 months
期刊介绍: The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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