期刊
JOURNAL OF CHEMICAL PHYSICS
卷 156, 期 9, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0080470
关键词
-
资金
- Ministerio de Ciencia, Innovacion y Universidades (Spain) [RTI2018-101987-B-I00]
- Western Michigan University Faculty Research and Creative Activities Award [FRACAA-23-0039670]
This study investigates Type V natural deep eutectic solvents composed of menthol, thymol, and levulinic acids using a combined experimental and theoretical approach. The results provide insights into the intermolecular forces (hydrogen bonding) and their relationship with the macroscopic behavior of these solvents, informing their design and application.
Type V natural deep eutectic solvents considering menthol, thymol, and levulinic acids are studied considering a combined experimental and theoretical approach to develop a multiscale characterization of these fluids with particular attention to intermolecular forces (hydrogen bonding) and their relationships with macroscopic behavior. Density, viscosity, refraction index, and thermal conductivity were measured as a function of temperature, providing a thermophysical characterization of the fluids. Quantum chemistry was applied to characterize hydrogen bonding in minimal molecular clusters, allowing us to quantify interaction strength, topology (according to atoms in a molecule theory), and electronic properties. Classical molecular dynamics simulations were also performed, allowing us to characterize bulk liquid phases at the nanoscopic level, analyzing the fluid's structuring, void distribution, and dynamics. The reported results allowed us to infer nano-macro relationships, which are required for the proper design of these green solvents and their application for different technologies. Published under an exclusive license by AIP Publishing.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据