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 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research 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。
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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
Accounts of Chemical Research
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.
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