The physics of nucleated droplets in large-scale MD Lennard-Jones simulations

We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, typically with N ∼ (1-8) × 10⁹. Our work continues on from [4, 5], except at lower vapor densities. The large size of these simulations is primarily necessitated by the rarity of nucleation events at these low supersaturations. A further benefit gained from large simulations is the substantial number of nucleated droplets which are able to continue growing without significantly dropping the vapor density. This allows us to study the properties of clusters as they grow, embedded within an unchanging external environment. This is particularly important in understanding the role that the droplet's surface plays in the development of the droplet-as a bustling interface between the denser (and ever-growing) core, and the stable vapor outside. The nucleation properties of the vapor as a whole are presented in a separate contribution (Diemand et al.), while here we explore the properties of the clusters themselves, once formed.