Atomistic Dynamics of Nanoscale Polymer Particles

Full classical molecular dynamics was used to study the atomistic details of nanometer scale polymer particles. Using a previously developed efficient molecular dynamics-based method for the generation of polymeric nanoparticles, we model polyethylene (PE) with up to 120 000 atoms, poly(ethylproplyene) (PEP), atactic polypropylene (aPP), and polyisobutylene (PIB) with up to 12 000 backbone atoms. A variety of characteristics and thermodynamical properties of those nanoscale particles are obtained to interpret the properties of a fine polymer particle distinguished from the bulk solid phase. The molecular volume and total energy as a function of temperature are calculated to predict the melting point, glass transition temperature, and heat capacity for the nanoscale particles.