A new insight into the conformation and melt dynamics of hydrogenated polybutadiene as revealed by computer simulations

摘要: Extensive molecular dynamics simulations of the macromolecular conformation and melt for model polymers different weights have been carried out. The selected models are hydrogenated polybutadienes with a 2% content ethyl branches linear polyethylene. It will be shown that density chain stiffness clearly affected by both weight presence branches. Furthermore, results obtained from on size and, more remarkably, dynamics, perfectly match neutron scattering experiments performed Zamponi et al. in polybutadienes. We observe clear contraction slow polybutadiene respect to same length. Using Likhtman–McLeish definitions, values entanglement relaxation time (τe) tube diameter (a) found agreement available experimental data (by rheology spin echo) as well those simulations. Finally, very good diffusion coefficients function between is observed. Therefore, there exists difference branched polyethylene, accounting definitive effect short branching conformational properties polyolefins.