Combining molecular modelling approaches for a holistic thermophysical characterisation of fluorinated refrigerant blends

IF 3.5 2区工程技术 Q1 ENGINEERING, MECHANICAL

International Journal of Refrigeration-revue Internationale Du Froid Pub Date : 2025-03-28 DOI:10.1016/j.ijrefrig.2025.03.026

Daniel Jovell , Gerard Alonso , Pablo Gamallo , Rafael Gonzalez-Olmos , Héctor Quinteros-Lama , Fèlix Llovell

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Abstract

After Montreal Protocol, hydrofluorocarbons (HFCs) appeared to be a permanent solution for replacing previous ozone-depleting substances. However, their utilisation has now progressively decreased following the Kigali Amendment application in 2016 due to their high global warming potential (GWP). Unsaturated HFCs, such as hydrofluoroolefins (HFOs), are considered feasible alternatives due to their high reaction rates and low atmospheric lifetimes, resulting in very low GWP. However, available data on their physicochemical behaviour still needs to be improved, even with the recent increase in the amount of new experimental data for these systems. In this direction, computational tools provide a quick pathway to screen their properties and complete the information obtained from experimental work. In this contribution, two different molecular modelling tools, molecular dynamics (MD) simulations and the soft-SAFT equation of state (EOS), are combined to compute the coexistence densities, vapour pressure, heat capacity, interfacial tension, and dynamic viscosity of several refrigerant blends based on 3rd and 4th generation compounds, in order to provide a thermodynamic analysis of the properties of these mixtures, addressing them for drop-in replacement purposes. Results from MD are compared with REFPROP data and those from soft-SAFT, where the capacities of both modelling methods are addressed. In general, quantitative agreement is achieved using the two approaches, offering a framework to screen these properties for new mixtures.

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结合分子建模方法对含氟制冷剂混合物进行整体热物理表征

在《蒙特利尔议定书》之后，氢氟碳化合物（hfc）似乎成为取代以前消耗臭氧层物质的永久解决方案。然而，由于其高全球变暖潜能值（GWP），在2016年《基加利修正案》生效后，其利用已逐步减少。不饱和氢氟碳化合物，如氢氟烯烃，被认为是可行的替代品，因为它们的反应速率高，大气寿命短，导致极低的全球升温潜能值。然而，即使最近这些系统的新实验数据量有所增加，关于它们的物理化学行为的现有数据仍然需要改进。在这个方向上，计算工具提供了一个快速的途径来筛选它们的性质，并完成从实验工作中获得的信息。在这篇文章中，两种不同的分子建模工具，分子动力学（MD）模拟和软saft状态方程（EOS）相结合，计算了几种基于第三代和第四代化合物的制冷剂混合物的共存密度、蒸汽压、热容量、界面张力和动态粘度，以便对这些混合物的特性进行热力学分析，解决它们的替代目的。MD的结果与REFPROP数据和soft-SAFT数据进行了比较，其中两种建模方法的能力都得到了解决。一般来说，使用这两种方法可以实现定量一致，为筛选新混合物的这些性质提供了一个框架。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Refrigeration-revue Internationale Du Froid 工程技术-工程：机械

CiteScore

7.30

自引率

12.80%

发文量

363

审稿时长

3.7 months

期刊介绍： The International Journal of Refrigeration is published for the International Institute of Refrigeration (IIR) by Elsevier. It is essential reading for all those wishing to keep abreast of research and industrial news in refrigeration, air conditioning and associated fields. This is particularly important in these times of rapid introduction of alternative refrigerants and the emergence of new technology. The journal has published special issues on alternative refrigerants and novel topics in the field of boiling, condensation, heat pumps, food refrigeration, carbon dioxide, ammonia, hydrocarbons, magnetic refrigeration at room temperature, sorptive cooling, phase change materials and slurries, ejector technology, compressors, and solar cooling. As well as original research papers the International Journal of Refrigeration also includes review articles, papers presented at IIR conferences, short reports and letters describing preliminary results and experimental details, and letters to the Editor on recent areas of discussion and controversy. Other features include forthcoming events, conference reports and book reviews. Papers are published in either English or French with the IIR news section in both languages.