A Molecular Dynamics Approach into the Existence of Optimum Volume Fraction in the Context of Nanofluids as a Heat Transfer Medium

Abstract

Molecular Dynamics (MD) simulation is utilized to explore the influence of temperature and nanoparticle volume fraction of nanoparticles with water as base fluid taking into account its two thermophysical characteristics, thermal conductivity and viscosity. The simulation is performed using EMD simulation with Green-Kubo (G-K) relation.  The atomic level interaction between nanofluid atoms is demonstrated using 12–6 Lennard-Jones (LJ) potential. Although thermal conductivity of base fluid shows an increase with temperature, the improvement in relative thermal conductivity k_nf /k_bf is at the expense of rise in viscosity and delayed convection. The nonlinear increase in thermal conductivity and viscosity with volume fraction observed is in agreement with the outcomes of different models. For validation of simulation results, the outcome is compared with results of previous works and theoretical values. MD simulation can be used as an effective tool for gaining critical perceptions at a molecular level which cannot be attained through experiments.

Cite as:

Ramesh Krishnan S. (2026). A Molecular Dynamics Approach into the Existence of Optimum Volume Fraction in the Context of Nanofluids as a Heat Transfer Medium. Research and Applications of Thermal Engineering, 9(3), 26–38. https://doi.org/10.5281/zenodo.23181943