Theoretical and Computer Simulation Studies on Freezing of Liquids and Surface Melting

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The purpose of this research project is to establish theory of the solid-liquid phase transition and as the final goal to study phase transitions at surfaces and interfaces such as the surface melting from microscopic point of view. The solid-liquid transition is the most popular phase transition in daily life, but its studies have been far from microscopic one based on first principles. Recently, the density functional theory of freezing has been recognized as a powerful root to the study of the solid-liquid transition and several theories have been developed. These theories have proved successful for systems interacting through short-ranged potentials, but they fail to predict freezing of realistic systems (especially, Coulombic liquids) and this problem has been remained unsolved. The present study started with the analyzes of the reasons for these failures and, based on these analyzes, we formulated a new theory and successfully applied it to various systems such as the classical one-component plasma and the inverse-power systems. This theory is based on the idea of the thernodynamic perturbation approach and can be viewed as its generalizaiton to nonuniform liquids. We are now proceeding with the study to generalize the above theory such that it can be applicable to the liquid surfaces and solid-liquid interfaces.In parallel with the above studies, we performed a basic study on small particles to find how the electronic properties are influenced by the presence of surface and by the finiteness of system. It is our remaining project to combine these studies with the statistical-mechanical approach and to apply it to various phenomena at surfaces and interfaces.