Molecular Dynamics Simulation of Polymer Nanoparticle Collisions: Internal Reorganization and Translation−Vibration Coupling

The dynamics of collisions of polymer particles is discussed in some detail. Particular attention is paid to the development of inter- and intraparticle potentials and to the apparent oscillatory behavior in the center-of-mass separation coordinate for the two particles. It is shown that the center-of-mass separation coordinate is closely coupled to the other vibrational coordinates and that vibrations in the center-of-mass separation are coupled to the intraparticle reorganization. The high degree of coupling between the translational and vibrational motions leads to a large degree of translational to vibrational energy exchange and leads to a strong propensity of particle collisions to result in attachment and particle dimer formation.