Molecular dynamics computer simulations of binary Lennard-Jones fluid mixtures: Thermodynamics of mixing and transport coefficients

1991 ◽  
Vol 73 (1) ◽  
pp. 141-173 ◽  
Author(s):  
P.J. Gardner ◽  
D.M. Heyes ◽  
S.R. Preston
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulations ◽  
Transport Coefficients ◽  
Fluid Mixtures ◽  
Lennard Jones ◽  
Thermodynamics Of Mixing ◽  
Mixing And Transport

scholarly journals Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard‐Jones fluids

1992 ◽  
Vol 97 (7) ◽  
pp. 5113-5120 ◽  
Author(s):  
G. C. A. M. Mooij ◽  
S. W. De Leeuw ◽  
B. Smit ◽  
C. P. Williams
Keyword(s):  
Molecular Dynamics ◽  
Fluid Mixtures ◽  
Lennard Jones

Dynamics of a Supercooled Lennard-Jones System: Qualitative and Quantitative Tests of Mode-Coupling Theory

1997 ◽  
Vol 126 ◽  
pp. 35-42 ◽  
Author(s):  
Walter Kob ◽  
Markus Nauroth ◽  
Hans C. Andersen
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulations ◽  
Low Temperatures ◽  
Mode Coupling ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Qualitative And Quantitative ◽  
Lennard Jones ◽  
Coupling Equations ◽  
Universal Properties

Using molecular dynamics computer simulations, we investigate the dynamics of a binary Lennard-Jones system at low temperatures. We show that this dynamics can be described well by mode-coupling theory. By solving numerically the mode-coupling equations for this system, we demonstrate that the theory is not only able to correctly predict the universal properties of this dynamics but also the nonuniversal properties.

Transport coefficients of the Lennard–Jones fluid by molecular dynamics

1986 ◽  
Vol 64 (7) ◽  
pp. 773-781 ◽  
Author(s):  
D. M. Heyes
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Bulk Viscosity ◽  
Shear Viscosity ◽  
Diffusion Coefficients ◽  
Transport Coefficients ◽  
The Self ◽  
Nonequilibrium Molecular Dynamics ◽  
Self Diffusion ◽  
Lennard Jones

New nonequilibrium molecular dynamics (MD) calculations of the shear viscosity, bulk viscosity, and thermal conductivity are presented. Together with the self-diffusion coefficients obtained from equilibrium MD, the success of the Dymond–Batchinski expressions for the density and temperature dependence of these transport coefficients is demonstrated.The shear viscosity and self-diffusion coefficients are very good probes for the approach point of the solid-to-liquid phase change. The bulk viscosity and thermal conductivity are less useful in this respect.

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