| A large number of well equilibrated atomistic configurations of linear, strictly monodisperse polyethylene (PE) melts of molecular length ranging from C24 up to C1000, obtained through extensive Monte Carlo simulations built around chain-connectivity altering algorithms, have been subjected to a detailed topological analysis. Primitive paths are geometrically constructed connecting the two ends of a polymer chain (which in all cases are considered as fixed in space) under the constraint of no chain crossability, such that the multiple disconnected (coarse-grained) path has minimum contour length. When applied on a given, dense polymer configuration in 3-D space, the algorithm returns the primitive path (PP) and the related number and positions of entanglements (kinks) for all chains in the simulation box thus providing extremely useful information for the topological structure (the primitive path network) hidden in bulk PE. In particular, our analysis demonstrates that once a characteristic chain length value (around C174) is exceeded, the entanglement molecular length for PE at T = 450 K reaches a plateau value, characteristic of the entangled polymeric behavior. We further validate recent analytical predictions [Schieber, J. Chem. Phys. 118 (2003) 5162] about the shape of the distribution for the number of strands in a chain at equilibrium. At the same time, we show that the number of entanglements obtained by assuming random walk statistics [Everaers et al., Science 303 (2004) 823] deviates significantly from these predictions which we regard as a clear evidence that by directly counting the entanglements and their distribution functions, as proposed here, offers advantages for a quantitative analysis of the statistical na Selected raw data for erratum (full data available upon request):
for LaTeX users @article{KFoteinopoulou2006-39,
author = {K. Foteinopoulou and N. C. Karayiannis and V. G. Mavrantzas and M. Kr\"oger},
title = {Primitive path identification and entanglement statistics in polymer melts: Results from direct topological analysis on atomistic polyethylene models},
journal = {Macromolecules},
volume = {39},
pages = {4207-4216},
year = {2006}
}
\bibitem{KFoteinopoulou2006-39} K. Foteinopoulou, N.C. Karayiannis, V.G. Mavrantzas, M. Kr\"oger,
Primitive path identification and entanglement statistics in polymer melts: Results from direct topological analysis on atomistic polyethylene models,
Macromolecules {\bf 39} (2006) 4207-4216.KFoteinopoulou2006-39
K. Foteinopoulou, N.C. Karayiannis, V.G. Mavrantzas, M. Kr\"oger
Primitive path identification and entanglement statistics in polymer melts: Results from direct topological analysis on atomistic polyethylene models
Macromolecules,39,2006,4207-4216 |
mk@mat.ethz.ch
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