Correlation of Zeno line with acentric factor and other properties of normal fluids

1992 ◽  
Vol 96 (5) ◽  
pp. 2307-2312 ◽  
Author(s):  
Jiasai Xu ◽  
Dudley R. Herschbach
Keyword(s):  
Zeno Line ◽  
Acentric Factor

Non-Equilibrium Molecular Dynamics Study of the Influence of Branching on the Soret Coefficient of Binary Mixtures of Heptane Isomers

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Xiaoyu Chen ◽  
Ruquan Liang ◽  
Lichun Wu ◽  
Gan Cui
Keyword(s):  
Molecular Dynamics ◽  
Thermal Diffusion ◽  
Soret Coefficient ◽  
Isomer Mixture ◽  
Acentric Factor ◽  
Diffusion Behavior ◽  
The Difference ◽  
Non Equilibrium Molecular Dynamics ◽  
Molecular Branching ◽  
Non Equilibrium

Abstract Equimolar mixtures composed of isomers were firstly used to investigate the molecular branching effect on thermal diffusion behavior, which was not disturbed by factors of molecular mass and composition in this work. Eight heptane isomers, including n-heptane, 2-methylhexane, 3-methylhexane, 2,2-dimethylpentane, 2,3-dimethylpentane, 2,4-dimethylpentane, 3,3-dimethylpentane and 3-ethylpentane, were chosen as the researched mixtures. A non-equilibrium molecular dynamics (NEMD) simulation with enhanced heat exchange (eHEX) algorithm was applied to calculate the Soret coefficient at T = 303.15 T=303.15  K and P = 1.0 atm P=1.0\hspace{0.1667em}\text{atm} . An empirical correlation based on an acentric factor was proposed and its calculation coincides with the simulated results, which showed the validity of the NEMD simulation. It is demonstrated that the isomer with higher acentric factor has a stronger thermophilic property and tends to migrate to the hot region in the heptane isomer mixture, and the extent of thermal diffusion is proportional to the difference between the acentric factors of the isomers.

The Line of the Unit Compressibility Factor (Zeno-Line) for Crystal States

2020 ◽  
Vol 124 (24) ◽  
pp. 5021-5027
Author(s):  
E. M. Apfelbaum ◽  
V. S. Vorob’ev
Keyword(s):  
Compressibility Factor ◽  
Zeno Line
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