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.

Copyright © 2013 by ASME
Your Session has timed out. Please sign back in to continue.


Chandrasekar, M., and Suresh, S., 2009, “A Review on the Mechanisms of Heat Transport in Nanofluids,” Heat Transfer Eng., 30(14), pp. 1136–1150. [CrossRef]
Das, S. K., Choi, S. U. S., Yu, W., and Pradeep, T., 2007, Nanofluids: Science and Technology, John Wiley & Sons Inc., Hoboken, NJ.
Masuda, H., Ebata, A., Teramae, K., and Hishinuma, N., 1993, “Alteration of Thermal Conductivity and Viscosity of Liquid by Dispersing Ultra-Fine Particles (Dispersion of Al2O3, SiO2, TiO2 Ultra-Fine Particles),” Netsu Bussei, 7(4), pp. 227–233 (in Japanese). [CrossRef]
Lee, S., Choi, S. U. S., Li, S., and Eastman, J. A., 1999, “Measuring Thermal Conductivity of Fluids Containing Oxide Nanoparticles,” ASME J. Heat Transfer, 121(2), pp. 280–289. [CrossRef]
Murshed, S. M. S., Leong, K. C., and Yang, C., 2005, “Enhanced Thermal Conductivity of TiO2-Water Based Nanofluids,” Int. J. Therm. Sci., 44, pp. 367–373. [CrossRef]
Das, S. K., Putra, N., Thiesen, P., and Roetzel, W., 2003, “Temperature Dependence of Thermal Conductivity Enhancement for Nanofluids,” ASME J. Heat Transfer, 125(4), pp. 567–574. [CrossRef]
Chon, C. H., Kihm, K. D., Lee, S. P., and Choi, S. U. S., 2005, “Empirical Correlation Finding the Role of Temperature and Particle Size for Nanofluid (Al2O3) Thermal Conductivity Enhancement,” Appl. Phys. Lett., 87, p. 153107. [CrossRef]
Li, C. H., and Peterson, G. P., 2006, “Experimental Investigation of Temperature and Volume Fraction Variations on the Effective Thermal Conductivity of Nanoparticle Suspensions (Nanofluids),” J. Appl. Phys., 99, p. 084314. [CrossRef]
Ding, Y., Alias, H., Wen, D., and Williams, R. A., 2006, “Heat Transfer of Aqueous Suspensions of Carbon Nanotubes (CNT Nanofluids),” Int. J. Heat Mass Transfer, 49, pp. 240–250. [CrossRef]
Zhang, Z. M., 2007, Nano/Microscale Heat Transfer, McGraw-Hill, New York.
Minkowycz, W. J., and Sparrow, E. M., 2000, Numerical Heat Transfer, Vol. 2, Taylor & Francis, New York, pp. 189–202.
Sarkar, S., and Selvam, R. P., 2007, “Thermal Conductivity Computation of Nanofluids by Equilibrium Molecular Dynamics Simulation: Nanoparticle Loading and Temperature Effect,” Mater. Res. Soc. Symp. Proc., 1022, pp. II01–II08. [CrossRef]
Sankar, N., Mathew, N., and Sobhan, C. B., 2008, “Molecular Dynamics Modeling of Thermal Conductivity Enhancement in Metal Nanoparticle Suspensions,” Int. Comm. Heat Mass Transfer, 35(7), pp. 867–872. [CrossRef]
Rapaport, D. C., 2004, The Art of Molecular Dynamics Simulation , 3rd ed., Cambridge University Press, United Kingdom.
Walther, J. H., Jaffe, R., Halicioglu, T., and Koumoutsakos, P., 2001, “Carbon Nanotube in Water: Structural Characteristics and Energetics,” J. Phys. Chem. B, 105, pp. 9980–9987. [CrossRef]
McGaughey, A. J. H., and Kaviany, M., 2006, “Phonon Transport in Molecular Dynamics Simulations: Formation and Thermal Conductivity Prediction,” Advances in Heat Transfer, G. A.Green, J. P.Hartnett, A.Bar-Cohen, Y. I.Cho, and T. F.Irvine, eds., Elsevier, Amsterdam, pp. 169–248.


Grahic Jump Location
Fig. 2

Schematic of a single walled carbon nanotube

Grahic Jump Location
Fig. 1

Schematic of a water molecule in TIP4P model

Grahic Jump Location
Fig. 5

Convergence of computed temperature to prescribed value with decreasing time step

Grahic Jump Location
Fig. 3

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

Grahic Jump Location
Fig. 7

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

Grahic Jump Location
Fig. 8

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

Grahic Jump Location
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

Grahic Jump Location
Fig. 4

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

Grahic Jump Location
Fig. 10

Thermal conductivity of carbon nanotube-water nanofluid for various temperatures

Grahic Jump Location
Fig. 6

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




Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In