分子间势能吸引项对制冷剂流体表面张力贡献的研究

IF 2.7 3区 工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2025-08-01 Epub Date: 2025-03-04 DOI:10.1016/j.fluid.2025.114408
Reza Khordad
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引用次数: 0

摘要

利用不同的分子间势模型对冷媒流体的热物理性质进行理论预测是凝聚态物理中一个有吸引力的挑战。为此目的,在这项工作中,考虑了两种制冷剂流体,包括纯混合物和二元混合物,并从理论上计算了它们的表面张力(γ)。为了得到制冷剂流体的表面张力,提出了三种势能模型。势有相同的排斥部分和不同的吸引项。利用超网状链(HNC)闭包的Ornstein-Zernike (OZ)积分方程求解对相关函数。通过将相关函数和HC闭包在傅里叶空间中的角函数展开,对OZ方程进行了数值求解。在得到任意电位的径向分布函数后,计算表面张力。每种制冷剂流体的表面张力由三种电位模型计算。我们得到的理论结果与实验数据进行了比较。研究结果表明,对于每种制冷剂流体,其中一种潜在模型与实验结果的一致性较好。这意味着吸引项是预测制冷剂流体表面张力的影响因素之一。对于纯制冷剂流体,添加ADD ~ 0.9%的R32获得最佳效果。结果表明,R32+R1234yf与ADD ~ 0.002%的混合物效果最佳。
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Investigation of contribution of the intermolecular potential attraction term in surface tension of refrigerant fluids
Theoretical prediction of thermophysical properties of refrigerant fluids using different intermolecular potential models is an attractive challenge in condensed matter physics. For this purpose, in this work, both refrigerant fluids including pure and binary mixtures are considered and their surface tension (γ) has been theoretically calculated. To obtain the surface tension of refrigerant fluids, three potential models are proposed. The potentials have the same repulsive parts and different attractive terms. The Ornstein-Zernike (OZ) integral equation by the hypernetted chain (HNC) closure is employed to find the pair correlation functions. The OZ equation is numerically solved by expansion of the correlation functions and HC closure in terms of angular functions in Fourier space. After obtaining the radial distribution function for any potential, the surface tension has been computed. The surface tension of each refrigerant fluid is calculated by three potential models. Our obtained theoretical results are compared with the experimental available data. The findings show that for each refrigerant fluid, one of the potential models show better agreement in comparing with experimental results. It means that the attractive term is one of the influencing factors in predicting the surface tension of refrigerant fluids. For pure refrigerant fluids, the best results obtained for R32 with ADD%0.9. The best result is obtained for the mixture of R32+R1234yf with ADD%1.2.
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来源期刊
Fluid Phase Equilibria
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.
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