Molecular dynamics simulations on the relationship between the elastic parameters and the molecular structures of nano-hybrid POSS materials

【Abstract】 To research the relationship between the elastic parameters and the molecular structures of nano hybrid polyhedral oligomeric silsesquioxanes (POSS) materials, the mechanical properties at different temperatures for three POSS polymers with different molecular architectures, polymerlized norbornene POSS homopolymer (PNPOSS, pedant architecture), γ-(2, 3 glycidoxy) propyl diaminoethane POSS polymer (GPDP, catena architecture) and trimethoxysilylcyclopentyl POSS polymer (TSCP, cage-cage network architecture) were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the molecular architectures of the POSS polymers have great influence on the reinforced effects. The effect of the cage-cage network architecture is best, while that of the catena architecture takes second place and the pedant architecture has the least influence comparatively. The reinforced effects of the POSS monomers were examined. The influences of the temperatures on these effects were analyzed also. It may provide some basis for the reasonable applications of the excellent mechanical properties of the organic-inorganic nano-hybrid materials. It may also provide references for exploitation and design of the POSS materials.更多还原