Predicting the Surface Tension of Refrigerants from Density Gradient Theory and Perturbed Hard-sphere Equation of State

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-12-01 DOI:10.22036/PCR.2021.284457.1915

M. Sadeghi, S. M. Hosseini, T. Zarei

引用次数: 0

Abstract

The surface tensions of pure refrigerants were predicted using a density gradient theory (DGT) coupled with a perturbed hard-sphere equation of state (EoS) approach. The EoS is taken from the Carnahan –Starling hard-sphere equation with the perturbation term of Dohm-Prausnitz (CS-DP EoS), in which the relevant parameters to the molecular size and energies are universal functions of temperature in describing the equilibrium bulk properties. Then DGT+CS-DP EoS model has been employed for predicting the surface tension of 26 pure refrigerants taken from a Chemistry Webbook provided by NIST. Our calculations on the surface tension data from the DGT+CS-DP model led to an average absolute deviation of 4.84%. Then, the degree of accuracy of DGT+CS-DP model has also been compared with other DGT-based model.

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用密度梯度理论和微扰硬球状态方程预测制冷剂表面张力

使用密度梯度理论（DGT）和扰动硬球状态方程（EoS）方法预测了纯制冷剂的表面张力。EoS取自具有Dohm Prausnitz扰动项的Carnahan–Starling硬球方程（CS-DP EoS），其中分子大小和能量的相关参数是描述平衡体性质的温度的通用函数。然后采用DGT+CS-DP-EoS模型对NIST提供的化学网络中26种纯制冷剂的表面张力进行了预测。我们对DGT+CS-DP模型的表面张力数据的计算得出了4.84%的平均绝对偏差。然后，还将DGT+CS-DP模型的准确度与其他基于DGT的模型进行了比较。

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

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.