Nanofluids have emerged
as an addition for thermal management and
energy conversion applications. The dispersion of a small amount of
solid nanoparticles occasionally leads to an unexpected enhancement
in the specific heat of the dispersant fluid. This effect has technical,
economic, and social significance, and for that, it has received a
lot of attention from applied research, but the associated physical
and chemical phenomena explaining this phenomenon are yet to be described.
We report here a combined experimental and theoretical investigation
of nanofluids consisting of palladium nanoplates in a typical heat
transfer oil used for concentrating solar power. Their specific heat
per unit volume is found to be maximally enhanced at intermediate
nanoparticle concentrations, at all temperatures. This is consistent
with the phenomenological description provided by the mesolayer model.
Density functional theory calculations of adsorption energies and
diffusion/desorption activation barriers reveal a strong interaction
between the base fluid molecules and palladium surfaces, leading to
a nanofluid model where the metal particles are decorated by a static
layer of organic molecules. Such layering is potentially responsible
for the anomalous enhancement on the thermal properties of the nanofluid,
such as the specific heat. Our contribution with this work is a first
step toward a complete understanding on the structure and properties
of nanofluids using ab initio molecular simulation techniques rather
than phenomenological descriptions only.