TY  - JOUR
A1  - Ghobadi, Ehsan
A1  - Heuchel, Matthias
A1  - Kratz, Karl
A1  - Lendlein, Andreas
T1  - Atomistic simulation of the shape-memory effect in dry and water swollen Poly[(rac-lactide)-co-glycolide] and copolyester urethanes thereof
T2  - Macromolecular chemistry and physics
N2  - An atomistic molecular dynamics simulation approach is applied to model the influence of urethane linker units as well as the addition of water molecules on the simulated shape-memory properties of poly[(rac-lactide)-co-glycolide] (PLGA) and PLGA-based copolyester urethanes comprising different urethane linkers. The shape-memory performance of these amorphous packing models is explored in a simulated heating-deformation-cooling-heating procedure. Depending on the type of incorporated urethane linker, the mechanical properties of the dry copolyester urethanes are found to be significantly improved compared with PLGA, which can be attributed to the number of intermolecular hydrogen bonds between the urethane units. Good shape-memory properties are observed for all the modeled systems. In the dry state, the shape fixation is found to be improved by implementation of urethane units. After swelling of the copolymer models with water, which results in a reduction of their glass transition temperatures, the relaxation kinetics during unloading and shape recovery are found to be substantially accelerated.
KW  - molecular dynamics simulations
KW  - polyesterurethane
KW  - shape-memory effect
Y1  - 2014
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/38333
SN  - 1022-1352
SN  - 1521-3935
VL  - 215
IS  - 1
SP  - 65
EP  - 75
PB  - Wiley-VCH
CY  - Weinheim
ER  -