Research Papers: Micro/Nanoscale Heat Transfer

A Molecular Dynamics Simulation for Thermal Conductivity Evaluation of Carbon Nanotube-Water Nanofluids

[+] Author and Article Information
M. J. Javanmardi

e-mail: mjavan@shirazu.ac.ir

K. Jafarpur

e-mail: kjafarme@shirazu.ac.ir
School of Mechanical Engineering,
Shiraz University,
Shiraz, 71936-16548, Iran

Contributed by the Heat Transfer Division of ASME for publication in the Journal of Heat Transfer. Manuscript received June 27, 2012; final manuscript received November 4, 2012; published online March 20, 2013. Assoc. Editor: Robert D. Tzou.

J. Heat Transfer 135(4), 042401 (Mar 20, 2013) (9 pages) Paper No: HT-12-1316; doi: 10.1115/1.4022997 History: Received June 27, 2012; Revised November 04, 2012

A nanofluid model is simulated by molecular dynamics (MD) approach. The simulated nanofluid has been a dispersion of single walled carbon nanotubes (CNT) in liquid water. Intermolecular force in liquid water has been determined using TIP4P model, and, interatomic force due to carbon nanotube has been calculated by the simplified form of Brenner's potential. However, interaction between molecules of water and atoms of carbon nanotube is modeled by Lennard-Jones potential. The Green–Kubo method is employed to predict the effective thermal conductivity of the nanofluid, and, effect of temperature is sought. The obtained results are checked against experimental data, and, good agreement between them is observed.

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Fig. 1

Schematic of a water molecule in TIP4P model

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Fig. 2

Schematic of a single walled carbon nanotube

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Fig. 3

Initial configuration of the system (a) three dimensional system and (b) cross section of the system

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Fig. 4

Schematic of GH1, GH2, GM, and GO vectors in a water molecule

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Fig. 5

Convergence of computed temperature to prescribed value with decreasing time step

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Fig. 6

Convergence of computed thermal conductivity of pure water with increasing number of molecules

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Fig. 7

Variation of temperature versus time (a) 293 K, (b) 298 K, and (c) 303 K

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Fig. 8

Variation of center of mass velocity magnitude versus time (a) 293 K, (b) 298 K, and (c) 303 K

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Fig. 9

Comparison of the present results with experimental data of Ding et al. [9], (a) 293 K, (b) 298 K, and (c) 303 K

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Fig. 10

Thermal conductivity of carbon nanotube-water nanofluid for various temperatures



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