Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2022-04-20 , DOI: 10.1016/j.molliq.2022.119185 Andrey V. Kustov 1 , Nataliya L. Smirnova 1
This paper focuses on the interaction between tetramethylurea (TMU) molecules in liquid water, ethylene glycol (Eg) and formamide (FA) which form the H-bond network on a supramolecular level. The virial enthalpic, heat capacity, entropic and free energy parameters of solute–solute interaction have been extracted from the experimental thermodynamic data in a wide temperature range. The second virial coefficients of the TMU-TMU pair interaction and their temperature changes have been computed both in aqueous and non-aqueous systems. Our comparative analysis indicates that the strong solvophobic interaction between two TMU molecules does exist and increases with the temperature, the effect being much stronger pronounced in aqueous solutions. This strong attraction between methyl groups of TMU leads to formation of labile clusters containing both solute and solvent molecules.
中文翻译:
水、乙二醇和甲酰胺中 TMU-TMU 相互作用的热力学——从疏溶剂对的相互作用到簇的形成
本文重点研究液态水中的四甲基脲(TMU)分子与乙二醇(Eg)和甲酰胺(FA)在超分子水平上形成氢键网络的相互作用。从宽温度范围内的实验热力学数据中提取了溶质-溶质相互作用的维里焓、热容、熵和自由能参数。TMU-TMU 对相互作用的第二维里系数及其温度变化已在水性和非水性系统中进行了计算。我们的比较分析表明,两个 TMU 分子之间确实存在强疏溶剂相互作用,并且随着温度的升高而增加,这种作用在水溶液中更为明显。