Journal of Materials Science

, Volume 53, Issue 23, pp 15969–15976 | Cite as

Molecular dynamics simulations of the rheological properties of graphene–PAO nanofluids

  • Lupeng Wu
  • Leon M. Keer
  • Jie Lu
  • Baoyu Song
  • Le GuEmail author


Graphene is a promising additive for lubricants. The rheological properties of graphene nanofluids have a significant impact on the tribological performance of base oil. In this case, rheological properties including viscosity, density, mean square displacement and diffusion coefficient of graphene–PAO nanofluids were investigated by using the nonequilibrium molecular dynamics simulations in order to understand the effects of graphene on the rheological properties of base oil under extreme conditions. The molecular dynamics model was validated according to the experimental and numerical statistics reported by other researchers. The simulation results reflected that the viscosity of base oil was effectively improved by adding graphene nanoparticles. As the concentration of graphene increased, the viscosity of nanofluids becomes higher. However, the diffusion coefficient reached its highest value (3.73 × 10−9 m2/s) with nanofluids containing two pieces of graphene in the system. Furthermore, we found that the graphene played a more significant role in enhancing the viscosity of base oil at high temperature and pressure. The viscosity was especially improved by 290.2% at 0.1 MPa, 500 K. The boiling point of the base oil became higher than 800 K after adding graphene. To our best knowledge, this work is the first study of the rheological properties of graphene–PAO nanofluids using molecular dynamic simulations.



This work was supported by the Natural Science Foundation of China (Grant No. U1737204) and the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (Grant No. 51521003). Lupeng Wu would like to thank financial support from China Scholarship Council (CSC, No. 201706120143). In particular, Lupeng Wu would like to thank his true love—Lina Wu—for her great support.

Compliance with ethical standards

Conflict of interest

All authors declare that they have no conflict of interest.


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.MIIT Key Laboratory of Aerospace Bearing Technology and EquipmentHarbin Institute of TechnologyHarbinChina
  2. 2.School of Mechatronics EngineeringHarbin Institute of TechnologyHarbinChina
  3. 3.Department of Mechanical EngineeringNorthwestern UniversityEvanstonUSA

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