Revealing the morphological architecture of a shape memory polyurethane by simulation

Jinlian Hu, Cuili Zhang, Fenglong Ji, Xun Li, Jianping Han, You Wu

Research output: Journal article publicationJournal articleAcademic researchpeer-review

20 Citations (Scopus)


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 segmented shape memory polyurethane (SMPU) with a 30 wt% hard segment content (HSC, 4,4'-diphenylmethane diisocyanate (MDI) and 1,4-butanediol (BDO)) showing good shape memory properties was investigated by dissipative particle dynamics (DPD) simulations. A linked-spherical netpoint-frame phase of MDI, a matrix-switch phase of polycaprolactone (PCL) and a connected-spider-like interphase for BDO were obtained for this SMPU. The BDO interphase can reinforce the MDI network. Based on these simulation results, a three-dimensional (3D) overall morphological architectural model of the SMPU can be established. This theoretical study has verified, enriched and integrated two existing schematic models: one being the morphological model deduced from experiments and the other the frame model for SMPs reported before. It can serve as a theoretical guide for smart polymeric materials design. This method for the simulation of polymer structure at the nanoscale can be extended to many areas such as photonic crystals where nanoscale self-assembly plays a vital role.
Original languageEnglish
Article number29180
JournalScientific Reports
Publication statusPublished - 4 Jul 2016

ASJC Scopus subject areas

  • General


Dive into the research topics of 'Revealing the morphological architecture of a shape memory polyurethane by simulation'. Together they form a unique fingerprint.

Cite this