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An Iterative Method for Producing Equilibrated Symmetric Three‐Arm Star Polymer Melts in Molecular Dynamics
Author(s) -
Subramanian Gopinath
Publication year - 2011
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.201000062
Subject(s) - polymer , star polymer , molecular dynamics , relaxation (psychology) , scaling , molecular mass , molar mass distribution , affine transformation , stars , quantum entanglement , scale (ratio) , materials science , chemistry , physics , mathematics , computational chemistry , astrophysics , geometry , composite material , nuclear magnetic resonance , polymerization , biology , quantum mechanics , neuroscience , quantum , enzyme
Melts of symmetric three‐arm stars are generated using a novel iterative method. In this method, an equilibrated low molecular weight configuration is used to generate progressively higher molecular weights by affine scaling and equilibration. At each stage in the progression, the synthetically lowered entanglement density allows bypassing of the exponentially large relaxation times of branched polymers. The quality of equilibration was assessed by measuring the mean dimensions, distribution of dimensions, and internal length scales of the polymers. The total time required to generate the progression of equilibrated configurations was seen to scale as the Rouse time of the highest molecular weight.