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Static and dynamic properties of large polymer melts in equilibrium
Ist Teil von
The Journal of chemical physics, 2016-04, Vol.144 (15), p.154907-154907
Ort / Verlag
United States: American Institute of Physics
Erscheinungsjahr
2016
Quelle
American Institute of Physics (AIP) Journals
Beschreibungen/Notizen
We present a detailed study of the static and dynamic behaviors of long semiflexible polymer chains in a melt. Starting from previously obtained fully equilibrated high molecular weight polymer melts [G. Zhang et al., ACS Macro Lett. 3, 198 (2014)], we investigate their static and dynamic scaling behaviors as predicted by theory. We find that for semiflexible chains in a melt, results of the mean square internal distance, the probability distributions of the end-to-end distance, and the chain structure factor are well described by theoretical predictions for ideal chains. We examine the motion of monomers and chains by molecular dynamics simulations using the ESPResSo++ package. The scaling predictions of the mean squared displacement of inner monomers, center of mass, and relations between them based on the Rouse and the reptation theory are verified, and related characteristic relaxation times are determined. Finally, we give evidence that the entanglement length N
e,PPA
as determined by a primitive path analysis (PPA) predicts a plateau modulus,
G
N
0
=
4
5
(
ρ
k
B
T
/
N
e
)
, consistent with stresses obtained from the Green-Kubo relation. These comprehensively characterized equilibrium structures, which offer a good compromise between flexibility, small Ne
, computational efficiency, and small deviations from ideality, provide ideal starting states for future non-equilibrium studies.