Transport coefficients of dense fluids composed of globular molecules. Equilibrium molecular dynamics investigations using more‐center Lennard‐Jones potentials

1988 ◽  
Vol 89 (5) ◽  
pp. 3195-3202 ◽  
Author(s):  
C. Hoheisel
Keyword(s):  
Molecular Dynamics ◽  
Transport Coefficients ◽  
Dense Fluids ◽  
Lennard Jones

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.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

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