A molecular dynamics study of thermal conductivity and viscosity in colloidal suspensions: From well-dispersed nanoparticles to nanoparticle aggregates

C Somarathna and N Samaraweera and S Jayasekara and K Perera, APPLIED THERMAL ENGINEERING, 229, 120651 (2023).

DOI: 10.1016/j.applthermaleng.2023.120651

This study investigates the microscopic transport behavior of nanofluids addressing some debatable points including the anomalous thermal conductivity (kappa), against the predictions of classical effective medium theories. International Nanofluid Property Benchmark Exercise (INPBE) J. Buongiorno et al., J. Appl. Phys. 106 (2009) 094312 has shown that no such anomaly found in well-dispersed nanofluids after conducting experiments for range of different types of nanofluids. However, a number of molecular dynamics based studies reported otherwise making inconsistent conclusion with INPBE. In this work, it is argued that the over predicted kappa values reported in previous computational studies can be attributed to the ill-defined partial enthalpy formulation of the Green-Kubo method for multicomponent systems. Present study begins by addressing this issue via non -equilibrium molecular dynamics and shows that the results are in agreement with the conclusions of INPBE. Further, it is shown that the contribution of potential micro-mechanisms such as micro-convection due to Brownian motion, and the solid-like liquid layering are either absent or suppressed by the interface thermal resistance. The observed decreasing trend of viscosity enhancement to thermal conductivity enhancement ratio (C eta/C kappa) with increasing particle size indicates the improved heat transfer performance in nanofluids with larger nanoparticles. The effect of nanoparticle aggregation, the proposed originative mechanism of anomalous kappa, is evaluated arranging nanoparticles as chain-like structures. A 67% improvement in kappa is achieved with negligible viscosity variation. This rapidly reduces C eta/C kappa indicating better heat transfer performance with the presence of conductive paths due to the aggregation or in general extended nanostructures.

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