A molecular dynamics investigation of the deformation
mechanism and shape memory effect of epoxy shape memory polymers<sup>?</sup>

Hua Yang; ZhengDao Wang; YaFang Guo; XingHua Shi

doi:10.1007/s11433-015-5758-4

SCIENCE CHINA Physics, Mechanics & Astronomy

SCIENCE CHINA Physics, Mechanics & Astronomy, Volume 59, Issue 3: 634601(2016) https://doi.org/10.1007/s11433-015-5758-4

A molecular dynamics investigation of the deformation mechanism and shape memory effect of epoxy shape memory polymers^?

Hua Yang¹, ZhengDao Wang¹, YaFang Guo^1,*, XingHua Shi^2,*

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ReceivedAug 25, 2015
AcceptedNov 2, 2015
PublishedJan 6, 2016

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Abstract

Following deformation, thermally induced shape memory polymers (SMPs) have the ability to recover their original shape with a change in temperature. In this work, the thermomechanical properties and shape memory behaviors of three types of epoxy SMPs with varying curing agent contents were investigated using a molecular dynamics (MD) method. The mechanical properties under uniaxial tension at different temperatures were obtained, and the simulation results compared reasonably with experimental data. In addition, in a thermomechanical cycle, ideal shape memory effects for the three types of SMPs were revealed through the shape frozen and shape recovery responses at low and high temperatures, respectively, indicating that the recovery time is strongly influenced by the ratio of E-51 to 4,4’-Methylenedianiline.

Funded by

National Natural Science Foundation of China(11272044)

Acknowledgment

This work was supported by the National Natural Science Foundation of China (Grant Nos. 11272044 and 11023001).

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Figure 1
Molecular structural repeat units for (a) E-51 epoxy and (b) DDM curing agent.
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Figure 2
(Color online) Volume of specimens 1# (a), 2# (b), and 3# (c) as a function of temperature. Experimental data taken from ref. [37] are indicated with red dotted lines.
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Figure 3
(Color online) (a) Stress-strain curves of y- and z-directions of 1# sample; (b) stress-strain curves of specimens 1#, 2# and 3# at different temperatures.
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Figure 4
(Color online) End-to-end distance and chain orientation from MD simulations and theoretical predictions.
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Figure 5
Interaction energy between chains at different temperatures (specimen 2#).
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Figure 6
(Color online) Microstructures of the material (specimen 2#) under elastic (a) and plastic deformations (b) at 300 K.
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Figure 7
Snapshots of a representative epoxy SMP (specimen 2#) under uniaxial stretches in the glassy state (T=300 K).
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Figure 8
Snapshots of a representative epoxy SMP (specimen 2#) under uniaxial stretches in the rubbery state (T=500 K).
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Figure 9
(Color online) Mean square radius of gyration of the three specimens in the glassy (300 K) and rubbery states (500 K).
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Figure 10
(Color online) Schematic thermomechanical loading process and the structure evolution for specimens.
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Figure 11
(Color online) Evolution of stretch recovery for specimens 1# (a), 2# (b), and 3# (c) at different temperatures.
Table 1 Formulations of the prepared shape memory epoxy systems (mass ratio)

Specimen

E-51

DDM

1#

100

15

2#

100

17

3#

100

19

4

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02.70.Ns	Molecular dynamics and particle methods
61.41.+e	Polymers, elastomers, and plastics (see also 81.05.Lg in materials science; for rheology of polymers, see section 83; for polymer reactions and polymerization, see 82.35.-x in physical chemistry and chemical physics)
62.20.-x	Mechanical properties of solid