Molecular Simulations of Homogeneous Vapor-Liquid Nucleation as Initial Process of Aerosol Formation

Abstract

The basis and recent developments of molecular simulation to investigate homogeneous vapor-liquid nucleation are reviewed. Nucleation is an important process in many research areas. Classical nucleation theory, which is based on a simple liquid droplet model, is widely used as a practical method to estimate nucleation rates. There is a considerable discrepancy between rates estimated by the theory and experimental values. The failure of theory is thought to be caused by the incorrectness of the liquid droplet model. Nucleation is controlled by small molecular clusters, and it is inappropriate to assume such small clusters as macroscopic droplets. Molecular simulation can provide direct microscopic insight of the processes and useful information for the cause of failure in prediction of the classical nucleation theory. In this paper we outline and discuss the basis, the recent development and some problems in such molecular approaches.