This work is aimed at assessing the sensitivity of carbon nanotube (CNT) thermal conductivity to physical and numerical parameters owing to its wide variation in the literature. CNTs of various lengths, chiralities, and temperatures are simulated with molecular dynamics. The Tersoff and AIREBO potentials are also compared in this study. Thermal conductivity is computed with two different non-equilibrium molecular dynamics (NEMD) methods, which show interestingly divergent results; exploring the CNT phonon density of states reveals a proximate cause for the differences.
Iijima S.. Helical microtubules of graphitic carbon.Nature. 1991;354 (6348): 56-58
2.
Dresselhaus M. S.,Dresselhaus G.,Saito R..Physics of carbon nanotubes.Carbon. 1995;33 (7): 883-891
3.
Rao C. N. R.,Satishkumar B. C.,Govindaraj A.,Nath M..Nanotubes.ChemPhysChem. 2001;2 (2): 78-105
4.
Carbon nanotubes: synthesis, structure, properties, and applications. Topics in Applied Physics. Dresselhaus M. S.Dresselhaus G.Avouris P., ed. Berlin: Springer-Verlag; 2001:
5.
Kim P.,Shi L.,Majumdar A.,McEuen P. L..Thermal transport measurements of individual multiwalled nanotubes.Phys. Rev. Lett.. 2001;87 (21): 215502
6.
Yu C. H.,Shi L.,Yao Z.,Li D. Y.,Majumdar A..Thermal conductance and thermo-power of an individual single-wall carbon nanotube.Nano Lett.. 2005;5 (9): 1842-1846
7.
Fujii M.,Zhang X.,Xie H.,Ago H.,Takahashi K.,Ikuta T..Measuring the thermal conductivity of a single carbon nanotube.Phys. Rev. Lett.. 2005;95 (6): 065502
8.
Pop E.,Mann D.,Wang Q.,Goodson K.,Dai H..Thermal conductance of an individual single-wall carbon nanotube above room temperature.Nano Lett.. 2006;6 (1): 96-100
9.
Choi T.-Y.,Poulikakos D.,Tharian J.,Sennhauser U..Measurement of the thermal conductivity of individual carbon nanotubes by the four-point three-ω method.Nano Lett.. 2006;6 (8): 1589-1593
10.
Hu X. J.,Padilla A. A.,Xu J.,Fisher T. S.,Goodson K. E..3-omega measurements of vertically oriented carbon nanotubes on silicon.J. Heat Transfer. 2006;128 (11): 1109-1113
11.
Akoshima M.,Hata K.,Futaba D. N.,Mizuno K.,Baba T.,Yumura M..Thermal diffusivity of single-walled carbon nanotube forest measured by laser flash method.Jap. J. Appl. Phys.. 2009;48:05EC07
12.
Dresselhaus M.,Eklund P. C..Phonons in carbon nanotubes.Adv. Phys.. 2000;49 (6): 705-814
13.
Yi W.,Lu L.,Zhang D.-L.,Pan Z. W.,Xie S. S..Linear specific heat of carbon nanotubes.Phys. Rev. B. 1999;59 (14): R9015-R9018
14.
Berber S.,Kwon Y.-K.,Tománek D..Unusually high thermal conductivity of carbon nanotubes.Phys. Rev. Lett.. 2000;84 (20): 4613-4616
15.
Che J.,Cagin T.,Goddard W. A..Thermal conductivity of carbon nanotubes.Nanotechnology. 2000;11 (2): 65-69
16.
Osman M. A.,Srivastava D..Temperature dependence of the thermal conductivity of single-wall carbon nanotubes.Nanotechnology. 2001;12 (1): 21-24
17.
Hansen J.-P.,McDonald I. R.Theory of simple liquids. London: Academic; 1986:
18.
Tersoff J..New empirical approach for the structure and energy of covalent systems.Phys. Rev. B. 1988;37 (12): 6991-7000
19.
Brenner D..Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films.Phys. Rev. B. 1990;42 (15): 9458-9471
20.
Maruyama S..A molecular dynamics simulation of heat conduction of a finite length single-walled carbon nanotube.Microscale Thermophys. Engng.. 2003;7:41-50
21.
Moreland J. F.,Freund J. B.,Chen G..The disparate thermal conductivity of carbon nanotubes and diamond nanowires studied by atomistic simulation.Microscale Thermophys. Engng.. 2004;8 (1): 61-69
22.
Padgett C. W.,Brenner D. W..Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes.Nano Lett.. 2004;4 (6): 1051-1053
23.
Brenner D. W.,Shenderova O. A.,Harrison J. A.,Stuart S. J.,Ni B.,Sinnott S. B..A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons.J. Phys.: Condensed Matter. 2002;14 (4): 783-802
24.
Müller-Plathe F.,Reith D..Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients.Comput. Theoret. Polymer Sci.. 1999;9 (3): 203-209
Thomas J. A.,Iutzi R. M.,McGaughey A. J. H..Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes.Phys.Rev. B. 2010;80 (4): 045413
27.
Ikeshoji T.,Hafskjold B..Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface.Molecular Phys.. 1994;81 (2): 251-261
28.
Mingo N.,Broido D. A..Length dependence of carbon nanotube thermal conductivity and the ‘problem of long waves’.Nano Lett.. 2005;5 (7): 122-1225
29.
Mingo N.,Broido D. A..Carbon nanotube ballistic thermal conductance and its limits.Phys. Rev. Lett.. 2005;95 (9): 096105
30.
Donadio D.,Galli G..Thermal conductivity of isolated and interacting carbon nanotubes: com- paring results from molecular dynamics and the boltzmann transport equation.Phys. Rev. Lett.. 2007;99 (25): 255502
31.
Mahan G. D.,Jeon G. S..Flexure modes in carbon nanotubes.Phys. Rev. B. 2004;70 (7):
32.
Plimpton S. J..Fast parallel algorithms for short-range molecular dynamics.J. Comput. Phys.. 1995;117 (1): 1-19
33.
Stuart S. J.,Tutein A. B.,Harrison J. A..A reactive potential for hydrocarbons with intermolecular interactions.J. Chem. Phys.. 2000;112 (14): 6472-6486
34.
Verlet L..Computer ‘experiments’ on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules.Phys. Rev.. 1967;159 (1): 98-103
35.
Verlet L..Computer ‘experiments’ on classical fluids. II. Equilibrium correlation functions.Phys. Rev.. 1968;165 (1): 201-214
36.
Frey J. T.,Doren D. J.TubeGen 3.2. Newark DE: University of Delaware; 2003:
37.
Nosé S..A unified formulation of the constant temperature molecular dynamics methods.J. Chem. Phys.. 1984;81 (1): 511-519
38.
Hoover W. G..Canonical dynamics: equilibrium phase-space distributions.Phys. Rev. A. 1985;31 (3): 1695-1697
39.
Zimmerman J. A.,Webb E. B.,Hoyt J. J.,Jones R. E.,Klein P. A.,Bammann D. J..Calculation of stress in atomistic simulation.Modelling and Simulation in Mater. Sci. and Eng.. 2004;12 (4): S319-S332
40.
Ashcroft N. W.,Mermin N. D.Solid state physics.. Thomson Learning; 1976:
41.
Kittel C.Introduction to solid state physics. New York: Wiley; 1996:
42.
Sokhan V. P.,Nicholson D.,Quirke N..Phonon spectra in model carbon nanotubes.J. Chem. Phys.. 2000;113 (5): 2007-2015
43.
Fouquet M.,Telg H.,Maultzsch J.,Wu Y.,Chandra B.,Hone J.,Heinz T. F.,Thomsen C..Longitudinal optical phonons in metallic and semiconducting carbon nanotubes.Phys. Rev. Lett.. 2009;102:075501
