Progress toward a Molecular Theory of Nucleation(<Special Issue>The Late Prof. Kazumi Nishioka)

抄録

Relaxation of a metastable phase to a more stable phase necessarily accompanies nucleation, I.e., the formation of a nucleus that can serve as an embryo of the new phase. Despite a long-standing history of the theory of nucleation that dates back to Gibbs, it is only recently that we have begun to appreciate true complexities of the phenomenon by virtue of molecular level approaches. We present a brief overview that spans from the widely used classical nucleation theory to the recent development of molecular theories. In the first half of the review, key concepts of classical theory are addressed and the various shortcomings of the theory are shown to arise from its essentially macroscopic nature. The latter half of the review discusses basic ideas, major findings, and the current status of the molecular level approaches, I.e., the statistical mechanical density functional theory and molecular simulation.