These findings indicate that a more detailed representation of the solid-liquid interface might be needed to accurately reproduce experimental properties. We propose that the inclusion of a hydroxyl and/or water layer at between hematite and PAO4 may provide a more accurate model of the interface in the experiments. Further investigation in future studies is necessary to increase our understanding and improve the accuracy of molecular simulations of the hematite/PAO4 interface. The methodology proposed here could also be readily extended to study immersion cooling fluids for other applications, such as CPUs, data centres, and photovoltaics.