Simulations of materials: from electrons to friction

Abstract

Quantum and classical molecular dynamics simulations are discussed, illustrating the applicability of computer-based modelling to a broad range of materials systems and phenomena. Case studies discussed include: quantum simulations of fission dynamics of charged atomic clusters and metallization of finite, small, alkali-halide crystals, classical molecular dynamics investigations of the consequences of interfacial adhesive interactions leading to the formation of intermetallic junctions, and the molecular mechanisms of capillary processes.