Atomistic investigation of stability and thermal conductivity of cyrene nanofluid: A molecular dynamics study

Cyrene, often referred to as Dihydrolevoglucosenone, is a biodegradable solvent that has a wide range of uses in applications such as heat transfer, chemical reactions, and liquid-liquid extraction. Accurately predicting and controlling the thermal conductivity and viscosity of the biodegradable solvent is crucial for improving its thermal properties using nanoparticles. We employed both pristine carbon nanotubes and surface functionalized carbon nanotubes in cyrene to simulate a nanofluid using reverse non-equilibrium molecular dynamics simulations. In addition, we investigated the impact of different functionalizing groups on the surface of carbon nanotubes, such as carboxyl (-COOH) and amine (-CO-NH(CH₂)₂NH₂) groups. Finally, we have probed different structural, dynamical and thermal properties of the cyrene nanofluid, such as thermal conductivity, cluster analysis, carbon nanotube diffusion coefficient, and interaction energy between CNT-CNT and Cyrene-CNT pairs. The findings of our study demonstrate that the addition of minor weight percentage of CNTs improves the thermal conductivity of nanofluid, additionally, CNT functionalization improves the thermal conductivity of nanofluid even at higher CNT concentrations by enhancing the functionalized CNT interactions with cyrene.