Unit molecular network structure and schematic depiction of PE particles. (a) Unit molecular network structure of polyethylene (PE). A networked molecule C2200 is decomposed into branched and linear molecules via bond breaking at cross-linking points. The number of united atoms in each linear segment is indicated. The beads at the ends of as-generated branched and linear molecules are hence re-defined (from CH to CH3 bead). (b) Schematic depiction of the preparation of ultrafine nanoscale PE particles. PE molecules are packed into a spherical shape via shrinking under hydrostatic pressure. The as-generated nanoparticle is able to maintain the spherical shape under full relaxation. Each simulated bulk or particle system consists of 66,000 beads in total. Coloring of beads is based on the molecule number.
Wu et al. Nanoscale Research Letters 2013 8:322 doi:10.1186/1556-276X-8-322