Simulating the shape-Memory behavior of amorphous switching domains of Poly(L-lactide) by molecular dynamics
- The thermally induced shape-memory effect of polymers is typically characterized by cyclic uniaxial thermomechanical tests. Here, a molecular-dynamics (MD) simulation approach of such a cyclic uniaxial thermomechanical test is presented for amorphous switching domains of poly(L-lactide) (PLLA). Uniaxial deformation of the constructed PLLA models is simulated with a Parinello-Rahman scheme, as well as a pragmatic geometrical approach. We are able to describe two subsequent test cycles using the presented simulation approach. The obtained simulated shape-memory properties in both test cycles are similar and independent of the applied deformation protocols. The simulated PLLA shows high shape fixity ratios (Rf 94%), but only a moderate shape recovery ratio is obtained (Rr 30%). Finally, the structural changes during the simulated test are characterized by analysis of the changes in the dihedral angle distributions.
Author details: | Ehsan Ghobadi, Matthias HeuchelORCiDGND, Karl KratzORCiD, Andreas LendleinORCiDGND |
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DOI: | https://doi.org/10.1002/macp.201200450 |
ISSN: | 1022-1352 |
Title of parent work (English): | Macromolecular chemistry and physics |
Publisher: | Wiley-VCH |
Place of publishing: | Weinheim |
Publication type: | Article |
Language: | English |
Year of first publication: | 2013 |
Publication year: | 2013 |
Release date: | 2017/03/26 |
Tag: | molecular modeling; polyesters; shape-memory properties; stimuli-sensitive polymers; thermomechanical properties |
Volume: | 214 |
Issue: | 11 |
Number of pages: | 11 |
First page: | 1273 |
Last Page: | 1283 |
Funding institution: | Berlin-Brandenburg School for Regenerative Therapies [DFG-GRS 203] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |