Preparation of Entangled Polymer Melts of Various Architecture for Coarse-grained Models

Report No. ARL-TR-5679
Authors: Yelena R. Sliozberg and Jan W. Andzelm
Date/Pages: September 2011; 26 pages
Abstract: Most of the practically useful polymers have molecular weight range from 20,000 to 200,000. Mechanical properties of these polymers are dominated by topological constraints or entanglements. Direct brute-force equilibration of well-entangled polymers is still unattainable because of slow reptation dynamics. In this technical report, we have introduced a new fast protocol to prepare well-equilibrated entangled polymeric systems of various compositions and architectures. Our algorithm is simple to implement and it is general for any coarse-grained polymer model. The present preparation method exploits two programs: gel and Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). This report presents a theory overview and a manual how to use the method.
Distribution: Approved for public release
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Last Update / Reviewed: September 1, 2011