Non-equilibrium molecular dynamics calculations on the shear viscosity of hard spheres

1983 ◽  
Vol 118 (1-3) ◽  
pp. 144-156 ◽  
Author(s):  
Jerome J. Erpenbeck
Keyword(s):  
Molecular Dynamics ◽  
Shear Viscosity ◽  
Hard Spheres ◽  
Molecular Dynamics Calculations ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

Molecular Dynamics Calculations of InSb Thermal Conductivity

2010 ◽  
Vol 297-301 ◽  
pp. 1400-1407
Author(s):  
Giovano de Oliveira Cardozo ◽  
José Pedro Rino
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Infinite System ◽  
Thermal Conductivity Coefficient ◽  
Direct Method ◽  
Molecular Dynamics Calculations ◽  
Non Equilibrium Molecular Dynamics ◽  
Three Body ◽  
Non Equilibrium

Equilibrium and non-equilibrium molecular dynamics calculations of thermal conductivity coefficient are presented for bulk systems of InSb, using an effective two- and three-body inter atomic potential which demonstrated to be very transferable. In the calculations, the obtained coefficients were comparable to the experimental data. In the case of equilibrium simulations a Green-Kubo approach was used and the thermal conductivity was calculated for five temperatures between 300 K and 900 K. For the non equilibrium, or direct method, which is based on the Fourier’s law, the thermal conductivity coefficient was determined at a mean temperature of 300K. In this case it was used a pair of reservoirs, placed at a distance L from each other, and with internal temperatures fixed in 250 K, for the cold reservoir, and 350 K for the hot one. In order to obtain an approach to an infinite system coefficient, four different values of L were used, and the data was extrapolated to L→∞.

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