Abstract Hydrogen is considered as an alternative to fossil fuels that is practically unlimited, do not possess intermittency problems as wind/solar, and leads to zero carbon-emissions in its pure form and thus improving the air quality with respect to many other alternatives such as fossil fuels (i.e., natural gas streams). It is also an essential component in most CO2 to hydrocarbon conversion techniques. However, due to its low volumetric energy density at ambient conditions, hydrogen should be compressed for practical storage and transportation purposes. One way to achieve this is through electrochemical compressors that avoid acoustic pollution and increase efficiency as compared to mechanical compressors. However, since water (a medium) is required for the conductivity of protons, it saturates the hydrogen to an extent that may exceeds the safety restrictions employed for transportation fuels. This necessitates for an accurate thermodynamic/PVT model to design the compressor and proper water removal process and therefore, for safe storage and mobility of hydrogen at high pressures. In this work, a PVT model for hydrogen-water system is developed based on traditional Peng and Robinson (PR) equation of state (EOS) with non-classical Huron-Vidal (HV) mixing rule. It is shown that the model captures the molecular interactions and compares very well with the experimental data available in literature. Most importantly, a robust workflow is developed to obtain the HV parameters from solubility data of a binary system and verified with experimental observations. The workflow can be utilized for other binary (including aqueous and saline) systems having polar and other complex interactions even when sparse data is available.

中文翻译：

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用于高压存储和移动应用的氢-水系统的热力学建模

摘要 氢被认为是化石燃料的替代品，它实际上是无限的，不具有风能/太阳能等间歇性问题，并导致其纯净形式的零碳排放，从而相对于许多其他替代品改善空气质量，例如化石燃料（即天然气流）。它也是大多数 CO2 到碳氢化合物转化技术的重要组成部分。然而，由于其在环境条件下的低体积能量密度，氢气应被压缩以用于实际储存和运输目的。实现这一目标的一种方法是通过电化学压缩机，与机械压缩机相比，它可以避免声污染并提高效率。然而，由于质子的导电性需要水（介质），它使氢饱和到可能超过运输燃料所采用的安全限制的程度。这需要一个准确的热力学/PVT 模型来设计压缩机和适当的除水过程，从而在高压下安全储存和移动氢气。在这项工作中，基于传统的 Peng and Robinson (PR) 状态方程 (EOS) 和非经典 Huron-Vidal (HV) 混合规则，开发了氢-水系统的 PVT 模型。结果表明，该模型捕获了分子相互作用，并与文献中可用的实验数据进行了很好的比较。最重要的是，开发了一个强大的工作流程，以从二元系统的溶解度数据中获取 HV 参数，并通过实验观察进行验证。