Microscopic Modeling of Nanotribiology Lubrication and Wear, Surface Processing,and Nanostructures

摘要

The focus of the research program supported by this grant is the formulation,development, implementation and application of modeling strategies and large scale computer simulation methods for studies of critical issues in two main areas: (1) Tribological Interactions, nanomechanics, Thin Film Lubrication, and dynamical and rheological properties of thin films of complex molecular liquids. (2) Surface processing, the stability of nanostructures on surfaces, and the mechanical and electric properties of interfacial junctions. (3) Structure, dynamics, and thermodynamics of nanocrystals and their two and three-dimensional assemblies. Significant progress has been achieved in both the aforementioned main areas of research, as well as in related areas. These achievements include: Investigations of the dynamics of superheating, melting, and annealing processes of metallic surfaces under intense irradiation; surface premelting of metal surfaces; stability and collapse mechanisms of metallic nanostructures on surfaces; the mechanical and electric properties of interfacial solid junctions (nanowires), including conductance quantization and localization phenomena; surface crystallization, dynamics of evaporation and condensation, and segregation phenomena in liquid n-alkane films; molecular dynamics, flow and rheology in thin film lubricated junctions, sheared at ultra-high velocities, and including effects due surface morphological inhomogeneities, phase coexistence in finite material aggregates (large metal and ionic clusters); collective excitations in nanostructures; structure, energetics, dynamics, assembly mechanisms, and thermodynamics of nanocrystals (bare and passivated) and their assemblies.