Molecular dynamics simulation of hydrocarbon molecules in condensed phases. I. Liquid n‐butane

1986 ◽  
Vol 85 (7) ◽  
pp. 4056-4064 ◽  
Author(s):  
J. J. Ullo ◽  
Sidney Yip
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Condensed Phases ◽  
Hydrocarbon Molecules

Molecular Dynamics Simulation of Thermal Conductivity of Diamondoid Crystals

2007 ◽  
Vol 1022 ◽  
Author(s):  
Ming Hu ◽  
Sergei Shenogin ◽  
Pawel Keblinski ◽  
Arun Majumdar
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulations ◽  
Building Blocks ◽  
Dynamics Simulation ◽  
Diamond Structure ◽  
Intramolecular Bonding ◽  
Hydrocarbon Molecules ◽  
Intermolecular Bonding

AbstractHydrocarbon molecules with diamond structure, called diamondoids have gain considerable interest as promising nanoscale building blocks. Very large mismatch between strong, covalent intramolecular bonding and weak intermolecular bonding suggests interesting phonon related properties for diamondoid crystal. We use molecular dynamics (MD) simulations to examine thermal transport of diamondoid crystals. In particular, thermal conductivity of small molecule adamantine and larger molecule pentamantane crystal is studied by equilibrium and non-equilibrium MD. The thermal conductivity of both materials is low, but comparable with that characterizing fullerene crystal.

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