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Direct Equilibration and Characterization of Polymer Melts for Computer Simulations
Author(s) -
Moreira Livia A.,
Zhang Guojie,
Müller Franziska,
Stuehn Torsten,
Kremer Kurt
Publication year - 2015
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201500013
Subject(s) - polymer , quantum entanglement , rheology , molecular dynamics , chain (unit) , characterization (materials science) , relaxation (psychology) , persistence length , chemical physics , materials science , statistical physics , polymer science , polymer chemistry , chemistry , nanotechnology , computational chemistry , physics , composite material , psychology , social psychology , quantum mechanics , astronomy , quantum
Topological constraints due to chain connectivity and uncrossability greatly impact the long time dynamics and rheology of high molecular weight polymer melts. Computer simulations to study properties of such melts are very advantageous, since perfect control of molecular conformation and melt morphology is available. We present a methodology to prepare well‐equilibrated polymer melts which only requires local relaxation. The approach efficiently leads to equilibrated ensembles of bead‐spring polymer melts of 1 000 chains of up to 2 000 beads, which correspond to 24 (fully flexible) and 45 entanglement lengths (semi‐flexible chains). Entanglements are identified by a primitive path analysis and a master curve of the entanglement lengths for different chain and persistence lengths is presented.