@article{GhobadiHeuchelKratzetal.2013,
  author    = {Ghobadi, Ehsan and Heuchel, Matthias and Kratz, Karl and Lendlein, Andreas},
  title     = {Simulating the shape-Memory behavior of amorphous switching domains of Poly(L-lactide) by molecular dynamics},
  series = {Macromolecular chemistry and physics},
  volume    = {214},
  journal   = {Macromolecular chemistry and physics},
  number    = {11},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1022-1352},
  doi       = {10.1002/macp.201200450},
  pages     = {1273 -- 1283},
  year      = {2013},
  abstract  = {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.},
  language  = {en}
}