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Molecular Dynamics Simulation of Thermal Conductivity of Diamondoid Crystals

Published online by Cambridge University Press:  01 February 2011

Ming Hu ,
Sergei Shenogin ,
Pawel Keblinski  and
Arun Majumdar
Ming Hu
Affiliation:
[email protected], RENSSELAER POLYTECHNIC INSTITUTE, MATERIALS SCIENCE AND ENGINEERING, 110 8TH ST., TROY, NY, 12180-3590, United States, 518-276-8826
Sergei Shenogin
Affiliation:
[email protected], Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Troy, NY, 12180, United States
Pawel Keblinski
Affiliation:
[email protected], Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Troy, NY, 12180, United States
Arun Majumdar
Affiliation:
[email protected], University of California, Berkeley, Departments of Mechanical Engineering and Materials Science and Engineering, Berkeley, CA, 94720, United States
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Abstract

Hydrocarbon 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.

Keywords

thermal conductivitysimulationcrystal
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1022: Symposium II – Nanoscale Heat Transport–From Fundamentals to Devices , 2007 , 1022-II05-06
Copyright
Copyright © Materials Research Society 2007

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