title: A combined experimental and computational study on the material properties of shape memory polyurethane.
abstract: A type of shape memory polyurethane with 60 wt% hard segments (SMPU60) was prepared. Its material properties were tested by dynamic mechanical analysis (DMA) and Instron, and simulated using fully atomistic molecular dynamics (MD). The glass transition temperature (T (g)) of SMPU60 determined by DMA is 316 K, which is slightly lower than that estimated through MD simulations (T (g) = 328 K) , showing the calculated T ( g ) is in good agreement with experimental data. A complex hydrogen bonding network was revealed with the calculation of radial distribution functions (RDFs). The C═O⋯H bond is the predominant hydrogen-bonding interaction. With increasing temperature, both the hydrogen bonding and the moduli decreased, and the dissociation of intermolecular hydrogen bonding induced the decrease of the moduli.
authors: Institute of Textiles and Clothing, The Hong Kong Polytechnic University, Hung Hom, Hong Kong, China.
authors: Cuili
authors: C
authors: Zhang
authors: Jinlian
authors: J
authors: Hu
authors: Fenglong
authors: F
authors: Ji
authors: Ying
authors: Y
authors: Fan
authors: Yan
authors: Y
authors: Liu
mesh_terms: D006244:Hardness; D006860:Hydrogen Bonding; D008422:Materials Testing; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011140:Polyurethanes / Q000737:chemistry*; D044366:Transition Temperature
chemical_list: D011140:Polyurethanes