Issue 1, 2017

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

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

Article information

Article type
Paper
Submitted
14 7 2016
Accepted
23 8 2016
First published
24 8 2016

Polym. Chem., 2017,8, 260-271

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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