A single particle model to simulate the dynamics of entangled polymer melts

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We present a computer simulation model of polymer melts representing each chain as one single particle. Besides the position coordinate of each particle, we introduce a parameter nij for each pair of particles i and j within a specified distance from each other. These numbers, called entanglement numbers, describe the deviation of the system of ignored coordinates from its equilibrium state for the given configuration of the centers of mass of the polymers. The deviations of the entanglement numbers from their equilibrium values give rise to transient forces, which, together with the conservative forces derived from the potential of mean force, govern the displacements of the particles. We have applied our model to a melt of C800H1602 chains at 450 K and have found good agreement with experiments and more detailed simulations. Properties addressed in this paper are radial distribution functions, dynamic structure factors, and linear as well as nonlinear rheological properties.
Original languageEnglish
Pages (from-to)134901-1-134901-12
Number of pages12
JournalJournal of chemical physics
Issue number13
Publication statusPublished - 2007


  • IR-59926
  • METIS-241211

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