Off-Lattice Monte-Carlo Approach for Studying Nucleation and Evaporation Phenomena at the Molecular Scale

Abstract

Droplet nucleation and evaporation are ubiquitous in nature and many technological applications, such as phase-change cooling and boiling heat transfer. So far, the description of these phenomena at the molecular scale has posed challenges for modelling with most of the models being implemented on a lattice. Here, we propose an off-lattice Monte-Carlo approach combined with a grid that can be used for the investigation of droplet formation and evaporation. We provide the details of the model, its implementation as Python code, and results illustrating its dependence on various parameters. The method can be easily extended for any force-field (e.g., coarse-grained, all-atom models, and external fields, such as gravity and electric field). Thus, we anticipate that the proposed model will offer opportunities for a wide range of studies in various research areas involving droplet formation and evaporation and will also form the basis for further method developments for the molecular modelling of such phenomena.