Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles

In this work, we have carried out a systematic study of nucleation of a supercooled nanofluid droplet on a graphite substrate using molecular dynamics simulations. In particular, the effect of nanoparticle (NP) loading (φs up to 12.0 vol %) in the supercooled liquid and the interaction strength between water and NP (ϵNP–W) on the behavior of ice nucleation is investigated. At lower ϵNP–W, the nucleation rate is indifferent, while at higher ϵNP–W, the nucleation rate is found to reduce with the addition of nanoparticles. We found the maximum rate of ice nucleation is at φs = 1.91% and ϵNP–W = 0.40 kcal/mol, which is approximately 45 times more than that seen in the bulk water. We present in detail the effect of nanoparticle and nanoparticle–water interactions on the structure and composition of ice. The results demonstrate that the number of ice-like water molecules in the nanofluid droplet decreases with increasing φs and ϵNP–W, which correlates well with the lowering of the rate of ice nucleation at high...