Synthesis and molecular dynamics simulation of hyperbranched poly(amine-ester)/neodymium nanocomposites

Fully atomistic molecular dynamics (MD) simulations were employed to examine the static and dynamic characteristics of hyperbranched poly(amine-ester) (HPAE). In this work, use of G2, G3, and G4 HPAE as a template and stabilizer to prepare HPAE/neodymium (Nd) nanocomposites was studied. The results of transmission electron microscopy showed that Nd particles were deposited on the surface of HPAE within nanoscales, the size of nanoparticles was uniform, and there was better dispersion with high generation of hyperbranched polymer. Virtual Materiale software was applied to research the MD simulation of HPAE/Nd nanocomposites. The stability of the system and mechanism was studied from the perspective of molecular structure and energy change in canonical system (constant NVT). G4 HPAE is more suitable for use as template and stabilizer in MD simulation, which is consistent with experimental results.