Molecular Simulation Research on Domain Micro-structure of TSP-POSS/PU Hybrid Composites

摘要

Trisilanolphenyl polyhedral oligomeric silsesquioxane (TSP-POSS) with three phenyl groups, was incorporated in concentrations of 6, 12 and 20wt% into 4, 4'-methylenebis(phenyl isocyanate) (MDI) and glycerol propoxylate to prepare TSP-POSS/PU hybrid composites models, respectively. The domain micro-structures of these hybrid composites models were characterized by mean square displacement and radial distribution function at molecular level. As the result shows: with TSP-POSS concentration increasing, the contacts of polymer chain is decreased and cage cores are inclined to be closer to each other due to the presence of humping cage structure of TSP-POSS unit. Meanwhile, high concentration of TSP-POSS apparently restricts the motion of polymer chains, which also demonstrates that TSP-POSS is as a rigid core linked to the backbones of hybrid composites.