Architectural evolution of phase domains in shape memory polyurethanes by dissipative particle dynamics simulations

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

Research output: Journal article publicationJournal articleAcademic researchpeer-review

21 Citations (Scopus)


Shape memory effects in shape memory polyurethane (SMPU) are due to a network architecture formed by phase separation. Here we study the phase domain architectures of a series of SMPUs by dissipative particle dynamics simulations with different hard segment contents (HSC, 4,4′-diphenylmethane diisocyanate (MDI) and 1,4-butanediol (BDO)). By simulation, an evolutionary 3D netpoint-switch-frame unit-cell model is established. With the increase of HSCs, from our simulated massive data, the MDI phase develops a framework with netpoints evolving from spheres, to linked-spheres, to linked-cylinders, and then to linked-bi-crossing-cylinders at the nanoscale, while the PCL as the switch evolves from a filling-matrix, to linked-layers, to tri-crossing-cylinders, and then to linked-bi-crossing cylinders. The BDO does not show regular shape, but acts as an inter-phase between PCL and MDI, which supports the formation of a more perfect framework. This work verifies existing data, integrates reported schematic models and extends openings for the structural and performance design of smart materials.
Original languageEnglish
Pages (from-to)260-271
Number of pages12
JournalPolymer Chemistry
Issue number1
Publication statusPublished - 7 Jan 2017

ASJC Scopus subject areas

  • Bioengineering
  • Biochemistry
  • Polymers and Plastics
  • Organic Chemistry

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