Can graphene improve the thermal conductivity of copper nanofluids?

OLGUÍN-ORELLANA, GABRIEL J.; SOLDANO, GERMÁN J.; ALZATE-MORALES, JANS; CAMARADA, MARÍA B.; MARISCAL, MARCELO M.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Año: 2023 vol. 25 p. 5489 - 5489

1463-9076

opper (Cu) nanofluids (NFs) have attracted attention due to their high thermal conductivity, which hasconferred a wide variety of applications. However, their high reactivity favors oxidation, corrosion andaggregation, leading them to lose their properties of interest. Copper capped by graphene (Cu@G)core@shell nanoparticles (NPs) have also attracted interest from the medical and industrial sectorsbecause graphene can shield the Cu NPs from undesired phenomena. Additionally, they share someproperties that expand the range of applications of Cu NFs. In this work, new Morse potentials arereported to reproduce the behavior of Cu@G NPs through molecular dynamics. CoordinationdependentMorse parameters were fitted for C, H, and Cu based on density functional theorycalculations. Then, these parameters were implemented to evaluate the thermal conductivity of Cu@GNFs employing the Green–Kubo formalism, with NPs from 1.5 to 6.1 nm at 100 to 800 K, varying thesize, the number of layers and the o