Density and viscosity of refrigerant R123 with OPLS force field and atomic SLLOD

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2026-06-01 Epub Date: 2026-01-24 DOI:10.1016/j.fluid.2026.114684

Sebastián Echeverri Restrepo , Guillermo E. Morales-Espejel

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引用次数: 0

Abstract

Refrigerants are increasingly being used as lubricating media in high-pressure, high-temperature applications such as compressors, where accurate prediction of their thermophysical properties is essential for effective design and performance optimisation. In this study, we present a molecular dynamics framework to simulate the density and viscosity of a refrigerant across a wide range of conditions relevant to the contact between a rolling element and the raceway of a bearing in an compressor. Using both Non-Equilibrium (SLLOD) and Equilibrium Molecular Dynamics (Green–Kubo) approaches, we evaluate the performance of the OPLS force field and validate the use of atomic SLLOD equations for small refrigerant molecules (instead of the more complex molecular version). The simulation results show good agreement with literature data. We conclude that this methodology offers a reliable and computationally efficient tool for characterising refrigerants, even under extreme operating conditions.

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具有ops力场和原子SLLOD的R123制冷剂的密度和粘度

制冷剂越来越多地被用作高压、高温应用中的润滑介质，如压缩机，在这些应用中，准确预测制冷剂的热物理特性对于有效的设计和性能优化至关重要。在这项研究中，我们提出了一个分子动力学框架来模拟与压缩机中滚动元件和轴承滚道之间接触有关的各种条件下制冷剂的密度和粘度。使用非平衡（SLLOD）和平衡分子动力学（Green-Kubo）方法，我们评估了ops力场的性能，并验证了小制冷剂分子（而不是更复杂的分子版本）的原子SLLOD方程的使用。仿真结果与文献数据吻合较好。我们得出的结论是，即使在极端的操作条件下，这种方法也为表征制冷剂提供了可靠和计算效率高的工具。

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

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.