Atomistic dynamics of nanoscale polymer particles

Full classical molecular dynamics was used to study the atomistic details o f nanometer scale polymer particles. Using a previously developed efficient molecular dynamics-based method for the generation of polymeric nanopartic les, we model polyethylene (PE) with up to 120 000 atoms, poly(ethylproplye ne) (PEP), atactic polypropylene (aPP), and polyisobutylene (PIB) with up t o 12 000 backbone atoms. A variety of characteristics and thermodynamical p roperties of those nanoscale particles are obtained to interpret the proper ties of a fine polymer particle distinguished from the bulk solid phase. Th e molecular volume and total energy as a function of temperature are calcul ated to predict the melting point, glass transition temperature, and heat c apacity for the nanoscale particles.