Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2009-03-12
Physics
Condensed Matter
Soft Condensed Matter
Major revisions. Developed near-ideal estimators which operate on multiple chain lengths. Now test these on two very different
Scientific paper
Primitive path analyses of entanglements are performed over a wide range of chain lengths for both bead spring and atomistic polyethylene polymer melts. Estimators for the entanglement length N_e which operate on results for a single chain length N are shown to produce systematic O(1/N) errors. The mathematical roots of these errors are identified as (a) treating chain ends as entanglements and (b) neglecting non-Gaussian corrections to chain and primitive path dimensions. The prefactors for the O(1/N) errors may be large; in general their magnitude depends both on the polymer model and the method used to obtain primitive paths. We propose, derive and test new estimators which eliminate these systematic errors using information obtainable from the variation of entanglement characteristics with chain length. The new estimators produce accurate results for N_e from marginally entangled systems. Formulas based on direct enumeration of entanglements appear to converge faster and are simpler to apply.
Foteinopoulou Katerina
Hoy Robert S.
Kröger Martin
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