Non-equilibrium molecular dynamics calculation of thermal diffusion factor in binary mixtures of hard spheres

2006 ◽  
Vol 243 (1-2) ◽  
pp. 161-165 ◽  
Author(s):  
Saeed Yeganegi ◽  
Mahdieh Zolfaghari
Keyword(s):  
Molecular Dynamics ◽  
Binary Mixtures ◽  
Thermal Diffusion ◽  
Hard Spheres ◽  
Diffusion Factor ◽  
Thermal Diffusion Factor ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Calculation ◽  
Non Equilibrium

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.

Thermal Diffusion Factor of Binary Mixtures of Square Well Fluids

2008 ◽  
Vol 77 (7) ◽  
pp. 074604
Author(s):  
Saeed Yeganegi ◽  
Azita Amoozad Khalili ◽  
Mahshid Hamzehlooian
Keyword(s):  
Binary Mixtures ◽  
Thermal Diffusion ◽  
Diffusion Factor ◽  
Thermal Diffusion Factor ◽  
Square Well
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