Molecular dynamics study of the thermal conductivity in nanofluids

Topal I., Servantie J.

CHEMICAL PHYSICS, vol.516, pp.147-151, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 516
  • Publication Date: 2019
  • Doi Number: 10.1016/j.chemphys.2018.09.001
  • Journal Name: CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.147-151
  • Istanbul Technical University Affiliated: Yes


We evaluate the thermal conductivity of a model nanofluid at various volume fractions of nanoparticles with equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations. The Green-Kubo formalism is used for the EMD simulations while a net heat flux is imposed on the system for the NEMD simulations. The nanoparticle-nanoparticle, fluid-fluid and fluid-nanoparticle interactions are all taken as Lennard-Jones potentials. An empirical parameter is added to the attractive part of the potential to control the hydrophilicity of the nanoparticles, hence controlling how well dispersed are the nanoparticles in the base fluid. The results show that the aggregation of the nanoparticles does not have a measurable effect on the conductivity of the nanofluid. Nanofluids with volume fractions of 2% and 3% show an enhanced conductivity with respect to the bulk fluid. Surprisingly, nanofluids with higher volume fractions did not show any enhancement of the conductivity.