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

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.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2011
Accession Number
ADA549947

Entities

People

  • Jan Andzelm
  • Yelena R. Sliozberg

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Weapons Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Block Copolymers
  • Computer Programs
  • Computers
  • Dendrimers
  • Dynamics
  • Mechanical Properties
  • Military Research
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Molecular Weight
  • Molecules
  • Polymers
  • Simulations
  • Simulators
  • Structural Properties
  • Three Dimensional

Readers

  • Computational Fluid Dynamics (CFD)
  • Computational Modeling and Simulation
  • Polymer Science and Technology