TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - Grommes, Dirk
A1  - Schenk, Martin R.
A1  - Bruch, Olaf
A1  - Reith, Dirk
T1  - Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
JF  - Polymers
N2  - In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench and release the polymer chains at different loading conditions. These conditions allow for free or hindered shrinkage, respectively. We present the shrinkage and swelling behavior as well as the crystallization kinetics over up to 600 ns simulation time. We are able to precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influences crystallization and relaxation behavior. From our models, we determine the temperature dependent crystallization rate of polyethylene, including crystallization onset temperature.
KW  - mesoscale coarse-graining
KW  - relaxation
KW  - crystallization
KW  - local chain orientation
KW  - shrinkage
KW  - polyethylene
KW  - uniaxial stretching
UN  - https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-60472
SN  - 2073-4360
SS  - 2073-4360
U6  - https://doi.org/10.3390/polym13244466
DO  - https://doi.org/10.3390/polym13244466
PM  - 34961016
VL  - 13
IS  - 24
SP  - 19
S1  - 19
PB  - MDPI
CY  - Basel
ER  -