Fenglong Ji

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Hydrogen bonding among hard-hard segments and hard-soft segments in 4,4'-diphenylmethane diisocyanate (MDI)-based polyurethane was investigated theoretically by density functional theory (DFT). Both B3LYP/6-31G* and B3PW91/6-31G* methods gave good structures, reasonable Mulliken charges, binding energies, dipole moments, and good infrared (IR) spectra(More)
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(More)
The lack of specific knowledge of the network structure in shape memory polymers (SMPs) has prevented us from gaining an in-depth understanding of their mechanisms and limited the potential for materials innovation. This paper firstly reveals the unit-cell nanoscale morphological architecture of SMPs by simulation. The phase separated architecture of a(More)
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