Molecular dynamics simulation of polymer fine particles. Physical and mechanical properties

Molecular dynamics simulations are used to study the atomistic details of nanometer scale polyethylene (PE) particles to gain insight into the properties and behavior of ultra fine polymer powders. From the nano-sized particles generated with up to 60000 atoms using an efficient MD method, structure and a variety of structural and physical characteristics were computed by averaging over sets of microstates at particular temperatures. The melting point, glass transition temperature, and heat capacity of the particles as a function of polymer chain length and particle size were obtained by monitoring the molecular volume and total energy. The results of our simulations predict an interesting reduction of the melting point and significantly smaller compressive modulus in comparison with the bulk system.