Anisotropy of the Thermal Conductivity of Stretched Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations

2009 ◽  
Vol 113 (44) ◽  
pp. 14596-14603 ◽  
Author(s):  
Elena A. Algaer ◽  
Mohammad Alaghemandi ◽  
Michael C. Böhm ◽  
Florian Müller-Plathe
Keyword(s):  
Carbon Dioxide ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Supercritical Carbon Dioxide ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Supercritical Carbon

Molecular-dynamics simulations of excess enthalpies in mixtures of supercritical carbon dioxide and neopentane

1989 ◽  
Vol 53 ◽  
pp. 167-175 ◽  
Author(s):  
Richard L. Rowley ◽  
John L. Oscarson ◽  
Peter N. Slater ◽  
Neil F. Giles ◽  
Reed M. Izatt ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Supercritical Carbon Dioxide ◽  
Molecular Dynamics Simulations ◽  
Excess Enthalpies ◽  
Dynamics Simulations ◽  
Supercritical Carbon

Thermal Conductivity of Amorphous and Crystalline SiO2 Nano-Films from Molecular Dynamics Simulations

2012 ◽  
Vol 501 ◽  
pp. 64-69 ◽  
Author(s):  
Yan He ◽  
Yuan Zheng Tang ◽  
Man Ding ◽  
Lian Xiang Ma
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Grain Morphology ◽  
Nonequilibrium Molecular Dynamics ◽  
Calculated Temperature ◽  
Dynamics Simulations ◽  
Different Thickness ◽  
Good Agreement

Normal thermal conductivity of amorphous and crystalline SiO2nano-films is calculated by nonequilibrium molecular dynamics (NEMD) simulations in the temperature range from 100 to 700K and thicknesses from 2 to 6nm. The calculated temperature and thickness dependences of thermal conductivity are in good agreement with previous literatures. In the same thickness, higher thermal conductivity is obtained for crystalline SiO2nano-films. And more importantly, for amorphous SiO2nano-films, thickness can be any direction of x, y, z-axis without effect on the normal thermal conductivity, for crystalline SiO2nano-films, the different thickness directions obtain different thermal conductivity results. The different results of amorphous and crystalline SiO2nano-films simply show that film thickness and grain morphology will cause different effects on thermal conductivity.

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