Heat and Mass Transfer

, Volume 54, Issue 3, pp 785–791 | Cite as

A molecular dynamics study of liquid layering and thermal conductivity enhancement in nanoparticle suspensions

  • J. Paul
  • A. K. Madhu
  • U. B. Jayadeep
  • C. B. Sobhan
  • G. P. Peterson


Liquid layering is considered to be one of the factors contributing to the often anomalous enhancement in thermal conductivity of nanoparticle suspensions. The extent of this layering was found to be significant at lower particle sizes, as reported in an earlier work by the authors. In continuation to that work, an investigation was conducted to better understand the fundamental parameters impacting the reported anomalous enhancement in thermal conductivity of nanoparticle suspensions (nanofluids), utilizing equilibrium molecular dynamics simulations in a copper-argon system. Nanofluids containing nanoparticles of size less than 6 nm were investigated and studied analytically. The heat current auto-correlation function in the Green-Kubo formulation for thermal conductivity was decomposed into self-correlations and cross-correlations of different species and the kinetic, potential, collision and enthalpy terms of the dominant portion of the heat current vector. The presence of liquid layering around the nanoparticle was firmly established through simulations that show the dominant contribution of Ar-Ar self-correlation and the trend displayed by the kinetic-potential cross-correlation within the argon species.



Interatomic potential


Thermal conductivity






Boltzmann constant


Heat current vector


Total energy of atom i


Partial enthalpy of the system


Total number of atoms


Distance between atoms i and j


Force exerted on atom i by j


Velocity of i th atom



Greek letters


Depth of the potential well


Finite distance at which U = 0

α, β

Different species in the system



The atom’s indices






Solid - liquid



Reduced units

k, l

Number of atoms in a species


  1. 1.
    Li CH, Peterson GP (2006) Experimental investigation of temperature and volume fraction variations on the effective thermal conductivity of nanoparticle suspensions (nanofluids). J Appl Phys 99:084314. CrossRefGoogle Scholar
  2. 2.
    Sobhan CB, Peterson GP (2008) Microscale and Nanoscale Heat Transfer: Fundamentals and Engineering Applications. CRC Press, Boca RatonGoogle Scholar
  3. 3.
    Peterson GP, Li CH (2006) Heat and mass transfer in fluids with nanoparticle suspensions. Adv Heat Tran 39:257–376CrossRefGoogle Scholar
  4. 4.
    Li CH and Peterson GP (2008) Development in the effective thermal conductivity research of nanoparticle suspensions (nanofluids). In: Simone Luca Lombardi (ed) Nanoparticles: New Research, Nova Science Publishers, Hauppauge, pp 243–275Google Scholar
  5. 5.
    Eapen J, Li J, Yip S (2007) Mechanism of Thermal Transport in Dilute Nanocolloids. Phys Rev Lett.
  6. 6.
    Eastman JA, Choi SUS, Li S et al (2001) Anomalously increased effective thermal conductivities of ethylene glycol-based nanofluids containing copper nanoparticles. Appl Phys Lett 78:718. CrossRefGoogle Scholar
  7. 7.
    Eastman JA, Choi US, Li S et al (1996) Enhanced thermal conductivity through the development of nanofluids. MRS Online Proceedings Library Archive.
  8. 8.
    Keblinski P, Phillpot S, Choi SU, Eastman J (2002) Mechanisms of heat flow in suspensions of nano-sized particles (nanofluids). Int J Heat Mass Transf 45:855–863. CrossRefMATHGoogle Scholar
  9. 9.
    Haile JM (1997) Molecular Dynamics Simulation: Elementary Methods. Wiley, HobokenGoogle Scholar
  10. 10.
    Shijo Thomas, CB Sobhan, GP Peterson (2013) Synthesis of Stable Nanoparticle Suspensions for Thermal Engineering Applications: Advances and Challenges. In: JN Govil (ed) Nanotechnology Vol.2: Synthesis and Charcterisation, Studium Press LLC, USAGoogle Scholar
  11. 11.
    Sarkar S, Selvam RP (2007) Molecular dynamics simulation of effective thermal conductivity and study of enhanced thermal transport mechanism in nanofluids. J Appl Phys 102:074302. CrossRefGoogle Scholar
  12. 12.
    Babaei H, Keblinski P, Khodadadi JM (2012) Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems. J Appl Phys 112:054310. CrossRefGoogle Scholar
  13. 13.
    Vogelsang R, Hoheisel C, Ciccotti G (1987) Thermal conductivity of the Lennard-Jones liquid by molecular dynamics calculations. J Chem Phys 86:6371. CrossRefGoogle Scholar
  14. 14.
    Vogelsang R, Hoheisel C (1987) Thermal conductivity of a binary-liquid mixture studied by molecular dynamics with use of Lennard-Jones potentials. Phys Rev A 35:3487CrossRefGoogle Scholar
  15. 15.
    Vogelsang R, Hoheisel C, Paolini GV, Ciccotti G (1987) Soret coefficient of isotopic Lennard-Jones mixtures and the Ar-Kr system as determined by equilibrium molecular-dynamics calculations. Phys Rev A 36:3964CrossRefGoogle Scholar
  16. 16.
    Firlar E, Çınar S, Kashyap S et al (2015) Direct Visualization of the Hydration Layer on Alumina Nanoparticles with the Fluid Cell STEM in situ. Sci Rep 5:9830. CrossRefGoogle Scholar
  17. 17.
    Paul J, Madhu AK, Jayadeep UB, Sobhan CB (2016) Liquid Layering And The Enhanced Thermal Conductivity Of Ar-Cu Nanofluids: A Molecular Dynamics Study. ASME Summer Heat Transfer ConferenceGoogle Scholar
  18. 18.
    Sankar N, Mathew N, Sobhan CB (2008) Molecular dynamics modeling of thermal conductivity enhancement in metal nanoparticle suspensions. Int Commun Heat Mass Transfer 35:867–872. CrossRefGoogle Scholar
  19. 19.
    Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117:1–19CrossRefMATHGoogle Scholar
  20. 20.
    Kubo R (1957) Statistical-Mechanical Theory of Irreversible Processes. I General Theory and Simple Applications to Magnetic and Conduction Problems. J Phys Soc Jpn 12:570–586. MathSciNetCrossRefGoogle Scholar
  21. 21.
    Evans DJ (1986) Thermal conductivity of the Lennard-Jones fluid. Phys Rev A 34:1449CrossRefGoogle Scholar
  22. 22.
    Pollack GL (1969) Kapitza resistance. Rev Mod Phys 41:48CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany 2017

Authors and Affiliations

  • J. Paul
    • 1
  • A. K. Madhu
    • 1
    • 2
  • U. B. Jayadeep
    • 3
  • C. B. Sobhan
    • 1
  • G. P. Peterson
    • 4
  1. 1.School of Nano Science and TechnologyNational Institute of TechnologyCalicutIndia
  2. 2.Department of Mechanical EngineeringCollege of EngineeringAdoorIndia
  3. 3.Department of Mechanical EngineeringNational Institute of TechnologyCalicutIndia
  4. 4.School of Mechanical EngineeringGeorgia Institute of TechnologyAtlantaUSA

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