  Heat transfer at the liquid/solid interface, especially at the nanoscale, has
enormous importance in nanofluids. This study investigates liquid/solid
interfacial thermal resistance and structure of the formed molecular nanolayer
around a carbon-based nanoparticle. Employing non-equilibrium molecular
dynamics simulation and thermal relaxation method, the nanofluid systems with
different nanoparticle diameters and different surface wettability were
investigated. Simulation results show that carbon nanotubes (CNTs) with a
smaller diameter attract more value of the base fluid and lead to a reduced
Kapitza resistance. It was found that the thickness of the nanolayer around the
nanoparticle is independent of the water/carbon interaction strength. Also, the
value of the Kapitza resistance decreases with increasing the interaction
strength. Ultimately, a correlation was proposed for the thermal resistance of
CNT/water and graphene/water nanofluids in terms of wettability intensity of
nanoparticle surface. The proposed correlation in addition to fitting to
simulation results can cover the physical conditions of the system.
