Understanding nanofluid stability through molecular simulation

► One of the first potential of mean force studies on solvent effects on nanoparticles interactions. ► Computed nanoparticles free energy profiles are stable and depend on their relative orientations. ► Our studies using methanol as solvents reveals that methanol binds strongly to the nanoparticles. ► That makes the free energy profile more repulsive when compared to water and n-hexane. ► Dynamics of the n-hexane molecules was significantly influenced by the solvated nanoparticles.