Thermal conductivity of the Lennard‐Jones liquid by molecular dynamics calculations

1987 ◽  
Vol 86 (11) ◽  
pp. 6371-6375 ◽  
Author(s):  
R. Vogelsang ◽  
C. Hoheisel ◽  
G. Ciccotti
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Lennard Jones ◽  
Molecular Dynamics Calculations

A Molecular Dynamics Simulation for Thermal Conductivity Evaluation of Carbon Nanotube-Water Nanofluids

2013 ◽  
Vol 135 (4) ◽  
Author(s):  
M. J. Javanmardi ◽  
K. Jafarpur
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Jones Potential ◽  
Lennard Jones ◽  
Walled Carbon Nanotubes ◽  
Good Agreement

A nanofluid model is simulated by molecular dynamics (MD) approach. The simulated nanofluid has been a dispersion of single walled carbon nanotubes (CNT) in liquid water. Intermolecular force in liquid water has been determined using TIP4P model, and, interatomic force due to carbon nanotube has been calculated by the simplified form of Brenner's potential. However, interaction between molecules of water and atoms of carbon nanotube is modeled by Lennard-Jones potential. The Green–Kubo method is employed to predict the effective thermal conductivity of the nanofluid, and, effect of temperature is sought. The obtained results are checked against experimental data, and, good agreement between them is observed.

The Effect of AIREBO on Thermal Conductivity of EPDM Networks

2013 ◽  
Vol 561 ◽  
pp. 164-168
Author(s):  
Lian Xiang Ma ◽  
Gang Yang ◽  
Yuan Zheng Tang ◽  
Yan He
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bond Order ◽  
Low Thermal Conductivity ◽  
Lennard Jones ◽  
Torsion Potential ◽  
Dynamics Simulations

In this article, thermal conductivity of EPDM networks has been discussed using molecular dynamics simulations. The simulations are performed on four systems using adaptive intermolecular reactive empirical bond order (AIREBO) potential. The effect of Lennard-Jones (L-J) potential and torsion potential on thermal conductivity is discussed. The contribution of L-J potential to thermal conductivity is negative. However, contribution of torsion potential is positive. The results suggest that the randomly entanglement of molecular chains in EPDM networks is responsible for its low thermal conductivity.

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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