Nano- to Microscale Modeling by Cluster Potentials

摘要

Cluster potentials have been derived in this work by integrating the Lennard-Jones (LJ) potential over specific physical domains defining the geometrical shapes of the molecular clusters. For microsystems involving loosely compacted cluster arrays, the asymptotic expressions of the cluster potential are derived and compared to the LJ potential. Capabilities in multiscale modeling are demonstrated by introducing physical boundaries as large clusters of a planar geometry. Numerical examples include pressure and heat-flux distributions in nanoarrays subjected to in-depth heating.