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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.
Verfasserangaben: | Ehsan Ghobadi, Matthias HeuchelORCiDGND, Karl KratzORCiD, Andreas LendleinORCiDGND |
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DOI: | https://doi.org/10.1002/macp.201200450 |
ISSN: | 1022-1352 |
Titel des übergeordneten Werks (Englisch): | Macromolecular chemistry and physics |
Verlag: | Wiley-VCH |
Verlagsort: | Weinheim |
Publikationstyp: | Wissenschaftlicher Artikel |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2013 |
Erscheinungsjahr: | 2013 |
Datum der Freischaltung: | 26.03.2017 |
Freies Schlagwort / Tag: | molecular modeling; polyesters; shape-memory properties; stimuli-sensitive polymers; thermomechanical properties |
Band: | 214 |
Ausgabe: | 11 |
Seitenanzahl: | 11 |
Erste Seite: | 1273 |
Letzte Seite: | 1283 |
Fördernde Institution: | Berlin-Brandenburg School for Regenerative Therapies [DFG-GRS 203] |
Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer Review: | Referiert |