Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/65753
Title: Architectural evolution of phase domains in shape memory polyurethanes by dissipative particle dynamics simulations
Authors: Hu, J 
Zhang, C
Li, X 
Han, J
Ji, F
Issue Date: 2017
Publisher: Royal Society of Chemistry
Source: Polymer chemistry, 2017, v. 8, no. 1, p. 260-271 How to cite?
Journal: Polymer chemistry 
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.
URI: http://hdl.handle.net/10397/65753
ISSN: 1759-9954
DOI: 10.1039/c6py01214k
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