Molecular interactions study and thermophysical properties of glycerol-calcium chloride DESs: Insights from micro-nanoscale interfacial dynamics

IF 4.9 2区工程技术 Q1 ENGINEERING, MECHANICAL

International Journal of Thermal Sciences Pub Date : 2025-03-01 DOI:10.1016/j.ijthermalsci.2025.109836

Xiao Zhang , Long Geng , Kaifeng Luo , Wenbo Huang , Jiateng Zhao , Changhui Liu

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Abstract

Investigating the relationship between molecular interactions and thermophysical properties offers valuable insights into the development of advanced heat transfer fluids. In this work, glycerol-calcium chloride-based deep eutectic solvents (DES) were systematically examined through quantum chemical calculations and experimental methods to reveal their unique molecular mechanisms and thermal performance. Strong hydrogen bonding and coordination interactions were identified as critical factors enhancing the stability of the DES system, at the B3LYP-D3/6-31G(d, p) theoretical level, the calculated binding energy of DES reaches −223.94 kJ/mol, significantly lower than that of pure glycerol (−61.62 kJ/mol), indicating stronger and more stable interactions. Experimentally, the DES exhibited exceptional thermal stability, retaining structural integrity below 200 °C, while its boiling point increased by 4–5 °C and freezing point decreased by 4–6 °C compared to glycerol. Additionally, at an 8:1 glycerol-calcium chloride molar ratio, the specific heat capacity was approximately 1.5 % higher at 80 °C, demonstrating superior thermal storage capacity. These findings highlight the potential of DES as environmentally friendly and high-performance alternatives for industrial heat transfer and energy storage applications.

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来源期刊

International Journal of Thermal Sciences 工程技术-工程：机械

CiteScore

8.10

自引率

11.10%

发文量

531

审稿时长

55 days

期刊介绍： The International Journal of Thermal Sciences is a journal devoted to the publication of fundamental studies on the physics of transfer processes in general, with an emphasis on thermal aspects and also applied research on various processes, energy systems and the environment. Articles are published in English and French, and are subject to peer review. The fundamental subjects considered within the scope of the journal are: * Heat and relevant mass transfer at all scales (nano, micro and macro) and in all types of material (heterogeneous, composites, biological,...) and fluid flow * Forced, natural or mixed convection in reactive or non-reactive media * Single or multi–phase fluid flow with or without phase change * Near–and far–field radiative heat transfer * Combined modes of heat transfer in complex systems (for example, plasmas, biological, geological,...) * Multiscale modelling The applied research topics include: * Heat exchangers, heat pipes, cooling processes * Transport phenomena taking place in industrial processes (chemical, food and agricultural, metallurgical, space and aeronautical, automobile industries) * Nano–and micro–technology for energy, space, biosystems and devices * Heat transport analysis in advanced systems * Impact of energy–related processes on environment, and emerging energy systems The study of thermophysical properties of materials and fluids, thermal measurement techniques, inverse methods, and the developments of experimental methods are within the scope of the International Journal of Thermal Sciences which also covers the modelling, and numerical methods applied to thermal transfer.