从密度、粘度和 CPA 建模了解乳酸甲酯和 C4-C7 烷醇的相互作用

IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Journal of Solution Chemistry Pub Date : 2024-05-23 DOI:10.1007/s10953-024-01389-1
Mohammad Almasi
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引用次数: 0

摘要

本研究的重点是探索乳酸甲酯和 1-烷醇(包括 1-丁醇、1-戊醇、1-己醇和 1-庚醇)液态溶液的氢键结构。为了分析分子间的相互作用,研究人员使用了立方加联结(CPA)模型,该模型同时考虑了物理和联结相互作用。在乳酸甲酯与 1-庚醇的液体溶液中观察到的密度最大偏差为 0.28%,这表明 CPA 模型在准确模拟密度方面非常有效。此外,研究人员还计算了所研究液体混合物的过量摩尔体积和粘度偏差。对这些测量结果的分析表明,乳酸甲酯与 1-烷醇的溶液在整个浓度范围内都表现出正的过剩摩尔体积。另一方面,上述烷醇的粘度偏差为负值。这些发现表明,在液体溶液中存在微弱的分子间联系,在较高的烷醇中观察到较弱的键强度。
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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Insights into the Methyl Lactate and C4–C7 Alkanol Interactions from Densities, Viscosities, and CPA Modeling

The investigation carried out in this study focused on exploring the hydrogen bonding structure of liquid solutions of methyl lactate and 1-alkanols include 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol. To analyze the interactions between the molecules, the researcher utilized the cubic-plus-association (CPA) model, which takes into account both the physical and association interactions. The maximum deviation observed in the density of the liquid solutions of methyl lactate with 1-heptanol was 0.28%, indicating the effectiveness of the CPA model in accurately modeling the density. Additionally, the researchers calculated the excess molar volumes and deviation in viscosity for the studied liquid mixtures. The analysis of these measurements revealed that the solutions of methyl lactate with 1-alkanols exhibited positive excess molar volumes across the entire concentration range. On the other hand, negative viscosity deviations were observed for the mentioned alkanols. These findings suggest that there are weak intermolecular associations within the liquid solutions, with weaker bond strength observed in higher alkanols.

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来源期刊
Journal of Solution Chemistry
Journal of Solution Chemistry 化学-物理化学
CiteScore
2.30
自引率
0.00%
发文量
87
审稿时长
3-8 weeks
期刊介绍: Journal of Solution Chemistry offers a forum for research on the physical chemistry of liquid solutions in such fields as physical chemistry, chemical physics, molecular biology, statistical mechanics, biochemistry, and biophysics. The emphasis is on papers in which the solvent plays a dominant rather than incidental role. Featured topics include experimental investigations of the dielectric, spectroscopic, thermodynamic, transport, or relaxation properties of both electrolytes and nonelectrolytes in liquid solutions.
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