Thermophysical Properties of the Hydrogen Carrier System Based on Aqueous Solutions of Isopropanol or Acetone

IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL International Journal of Thermophysics Pub Date : 2024-11-01 DOI:10.1007/s10765-024-03449-6
Thomas M. Koller, Julius H. Jander, Chathura J. Kankanamge, Lena M. Braun, Pranay K. Chittem, Manuel Kerscher, Michael H. Rausch, Tobias Klein, Peter Wasserscheid, Andreas P. Fröba
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Abstract

One concept for the safe storage and transport of molecular hydrogen (H2) is the use of hydrogen carrier systems which can bind and release hydrogen in repeating cycles. In this context, the liquid system based on isopropanol and its dehydrogenated counterpart acetone is particularly interesting for applications in direct isopropanol fuel cells that are operated with an excess of water. For a comprehensive characterization of diluted aqueous solutions of isopropanol or acetone with technically relevant solute amount fractions between 0.02 and 0.08, their liquid density, liquid viscosity, and interfacial tension were investigated using various light scattering and conventional techniques as well as equilibrium molecular dynamics (EMD) simulations between (283 and 403) K. Polarization-difference Raman spectroscopy (PDRS) was used to monitor the liquid-phase composition during surface light scattering (SLS) experiments on viscosity and interfacial tension. For comparison purposes and to expand the database, capillary viscometry and dynamic light scattering (DLS) from bulk fluids with dispersed particles were also applied to determine the viscosity while the pendant-drop (PD) method allowed access to the interfacial tension. By adding isopropanol or acetone to water, density and, in particular, interfacial tension decrease significantly, while viscosity shows a pronounced increase. The behavior of viscosity and interfacial tension is closely related to the strong hydrogen bonding between the unlike mixture components and the pronounced enrichment of both solutes at the vapor–liquid interface, as revealed by EMD simulations. For an aqueous solution with an isopropanol amount fraction of 0.04, minor variations in interfacial tension and viscosity were found in the presence of pressurized H2 up to 7.5 MPa. Overall, the results from this study contribute to an extended database for diluted aqueous solutions of isopropanol or acetone, especially at temperatures above 323 K.

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基于异丙醇或丙酮水溶液的载氢系统的热物理性质
安全储存和运输分子氢(H2)的一个概念是使用氢载体系统,这种系统可以在重复循环中结合和释放氢。在这种情况下,基于异丙醇及其脱氢对应物丙酮的液体系统对于在过量水的情况下运行的直接异丙醇燃料电池中的应用尤为重要。为了全面描述异丙醇或丙酮稀释水溶液的特性,我们使用了各种光散射和传统技术,以及开氏 283 度和 403 度之间的平衡分子动力学(EMD)模拟,对溶质含量分数在 0.02 至 0.08 之间的异丙醇或丙酮稀释水溶液的液体密度、液体粘度和界面张力进行了研究。在粘度和界面张力的表面光散射(SLS)实验中,使用偏振差分拉曼光谱(PDRS)来监测液相成分。为了进行比较和扩大数据库,还采用了毛细管粘度计和动态光散射(DLS)法测定带有分散颗粒的散装液体的粘度,而垂滴(PD)法则可测定界面张力。在水中加入异丙醇或丙酮后,密度,尤其是界面张力会显著降低,而粘度则明显增加。EMD 模拟显示,粘度和界面张力的表现与不同混合物成分之间的强氢键以及两种溶质在汽液界面的明显富集密切相关。对于异丙醇量分数为 0.04 的水溶液,在压力高达 7.5 兆帕的 H2 存在下,界面张力和粘度的变化很小。总之,这项研究的结果有助于扩展异丙醇或丙酮稀释水溶液的数据库,尤其是在 323 K 以上的温度条件下。
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来源期刊
CiteScore
4.10
自引率
9.10%
发文量
179
审稿时长
5 months
期刊介绍: International Journal of Thermophysics serves as an international medium for the publication of papers in thermophysics, assisting both generators and users of thermophysical properties data. This distinguished journal publishes both experimental and theoretical papers on thermophysical properties of matter in the liquid, gaseous, and solid states (including soft matter, biofluids, and nano- and bio-materials), on instrumentation and techniques leading to their measurement, and on computer studies of model and related systems. Studies in all ranges of temperature, pressure, wavelength, and other relevant variables are included.
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