Chapter 6 - Simulations and molecular-based theories

Abstract

Nucleation is a molecular-scale process, of which phenomenological theories cannot provide complete mechanistic description. In this chapter we briefly cover the available molecular approaches for nucleation: the two main categories are the classical density functional theory, including square-gradient and diffuse interface approximations, and molecular dynamics and Monte Carlo simulations. In recent years, applications of quantum chemistry, i.e. numerical solution of Schrödinger equations, have also been able to shed light on several issues in atmospheric multicomponent nucleation. The main focus of this chapter is in gas–liquid nucleation of water and simple model fluids. Results of molecular simulations in multicomponent, heterogeneous, ice and bubble nucleation are discussed in the corresponding chapters.