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Issue 1, 2017
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Architectural evolution of phase domains in shape memory polyurethanes by dissipative particle dynamics simulations

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Abstract

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.

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

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Publication details

The article was received on 14 Jul 2016, accepted on 23 Aug 2016 and first published on 24 Aug 2016


Article type: Paper
DOI: 10.1039/C6PY01214K
Citation: Polym. Chem., 2017,8, 260-271
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    Architectural evolution of phase domains in shape memory polyurethanes by dissipative particle dynamics simulations

    J. Hu, C. Zhang, X. Li, J. Han and F. Ji, Polym. Chem., 2017, 8, 260
    DOI: 10.1039/C6PY01214K

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