硬球项对统计关联流体理论状态方程的影响

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY Physical Chemistry Research Pub Date : 2022-01-01 DOI:10.22036/PCR.2021.291384.1928
Arash Pakravesh, H. Zarei
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引用次数: 0

摘要

硬球系统是大多数版本的统计关联流体理论(SAFT)状态方程(EoS)的参考流体。在saft型状态方程中,硬球方程直接影响参考项,并通过径向分布函数间接影响链项和关联项。尽管有各种各样的EoS用于描述硬球流体的热力学行为,但Carnahan-Starling EoS传统上用于表示saft型模型中硬球的贡献。在这项工作中,我们在简化的SAFT方程中集成了8个硬球方程,并用压力-密度-温度数据参数化了得到的方程。然后,利用改进的简化SAFT (SSAFT)计算了乙烷、丁烷、己烷和六正庚烷的压强、密度、温度、饱和蒸汽压、等时热容、等压热容和声速等热力学性质,并对结果进行了比较。总的来说,计算结果表明,虽然改进的Carnahan-Starling、Kolafa和Carnahan-Starling方程组效果最好,但考虑到Carnahan-Starling方程组的简单性和直直性,该方程是建立saft型状态方程的合理选择。
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On the Effect of the Hard-sphere Term on the Statistical Associating Fluid Theory Equation of State
The hard-sphere system is the reference fluid for most versions of the statistical associating fluid theory (SAFT) equation of state (EoS). In the SAFT-type equations of state, the hard-sphere equation directly affects the reference term and through the radial distribution function, indirectly affects the chain and association terms. Although there are various EoSs for describing the thermodynamic behavior of the hard-sphere fluid, the Carnahan-Starling EoS has traditionally been used to express the hard-sphere contribution in SAFT-type models. In this work, we integrated eight hard-sphere EoS in the simplified SAFT EoS and parameterized the resulting EoS with pressure-density-temperature data. Then, using modified versions of the simplified SAFT (SSAFT), we calculated the thermodynamic properties including pressure, density, temperature, saturated vapor-pressure, isochoric heat capacity, isobaric heat capacity, and speed of sound, for ethane, butane, hexane, and hexatriacontane, and compared the results. In general, the results of calculations show that although the modified Carnahan-Starling, Kolafa, and Carnahan-Starling EoSs have had the best results, considering the simplicity and straightforwardness of the Carnahan-Starling EoS, this EoS is a reasonable choice for developing SAFT-type equations of state.
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来源期刊
Physical Chemistry Research
Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.70
自引率
8.30%
发文量
18
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.
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