Special Section on Theory and Practice of MEMS/NEMS/MOEMS, RF MEMS, and BioMEMS

Thermal-mechanical properties of carbon nanotubes: molecular dynamics simulation

[+] Author Affiliations
Bin-Hao Chen

Industrial Technology Research Institute, Energy and Environment Laboratories, C600, Rm. 511, No. 8, Gongyan Road, NoLiujia Shiang, Tainan County, Taiwan 734

Chin-Ho Chuang

National Cheng Kung University, Department of Mechanical Engineering, Tainan, Taiwan

Shing Cheng Chang

National Cheng Kung University, Department of Mechanical Engineering, Tainan, Taiwan

Fang-Hei Tsau

Industrial Technology Research Institute, Energy and Environment Laboratories, C600, Rm. 511, No. 8, Gongyan Road, NoLiujia Shiang, Tainan County, Taiwan 734

Ming-shan Jeng

Industrial Technology Research Institute, Energy and Environment Laboratories, C600, Rm. 511, No. 8, Gongyan Road, NoLiujia Shiang, Tainan County, Taiwan 734

Cha’o-Kuang Chen

National Cheng Kung University, Department of Mechanical Engineering, Tainan, Taiwan

J. Micro/Nanolith. MEMS MOEMS. 8(2), 021151 (June 15, 2009). doi:10.1117/1.3143041
History: Received August 15, 2008; Revised April 06, 2009; Accepted April 15, 2009; Published June 15, 2009
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We determine single-wall carbon nanotube (SWCNT) thermal conductivity and tunable flattening dynamics at heat flux ranging from 0.01to0.3Wm2 subject to different thermal loading of 5to50Knm, using a nonequilibrium molecular dynamics (MD) simulation with true carbon potentials. The numerical model adopts Morse bending, a harmonic cosine, and a torsion potential. The applied Nosé-Hoover thermostate describes atomic interactions taking place between the atoms. Hot and cold temperature reservoirs are respectively imposed on both computational domain sides to establish the temperature gradient along the carbon nanotube. Atoms at the interface exhibit transient behavior and undergo an exponential type decay with exerted temperature gradient. The thermal impact causes system fluctuation in the initial 3ps leading to a transport region temperature as high as 600K. The thermal relaxation process reduces impact energy influence after 30ps and leads to Maxwell’s distribution. Steady-state constant heat flux is observed after thermal equilibrium. Furthermore, the temperature curves show distinct high disturbance at initial time and linear distribution along the tube axial direction after steady state. Results suggest that thermal conductivity value increases with increasing CNTs subjected to thermal loading up to a temperature gradient of at least 41.3KÅ, representing thermal gradient convergence at heat conduction value 1258WmK. Simulation results yield precise understanding of nanoscale transient heat transfer characteristics in a single-wall carbon nanotube. Last, it is shown that given a thermal loading of sufficient intensity, the initial round cross section of the hot end of the nanotube transits through a series of triangular-like states to a flattened, rectangular configuration. As time elapses, the cross section oscillates between two fully perpendicular flattened states at a frequency that increases linearly with the intensity of the applied thermal load. The diameter of the passing pore within the flattened SWCNT is smaller than that of the original cross section but is independent of the intensity of the thermal load. The simulation results suggest that the structural deformation of the SWCNT induced by the application of a thermal load can be exploited to realize nanoscale mechanical systems/motors such as nano-clamps, for example, or active fluid transport devices for molecular selection or thermal pumping nano-vibrator applications.

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© 2009 Society of Photo-Optical Instrumentation Engineers

Citation

Bin-Hao Chen ; Chin-Ho Chuang ; Shing Cheng Chang ; Fang-Hei Tsau ; Ming-shan Jeng, et al.
"Thermal-mechanical properties of carbon nanotubes: molecular dynamics simulation", J. Micro/Nanolith. MEMS MOEMS. 8(2), 021151 (June 15, 2009). ; http://dx.doi.org/10.1117/1.3143041


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