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Coarse grained model of entangled polymer melts.

A Rakshit¹, R C Picu

¹Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.

The Journal of Chemical Physics

|November 10, 2006

Summary

This study introduces a coarse-graining method for polymer melts, accurately capturing chain structure and dynamics. The model ensures key properties like distribution functions and relaxation rates are well-represented.

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Area of Science:

Polymer Physics
Computational Materials Science
Statistical Mechanics

Background:

Polymer melts exhibit complex chain dynamics and structures.
Accurate simulation of these systems requires computationally intensive models.
Coarse-graining offers a computationally efficient alternative.

Purpose of the Study:

To develop a coarse-graining procedure for polymer melts.
To reproduce both the chain structure and dynamics of linear monodisperse polymers.
To establish a coarse model based on the entanglement segment length (Ne).

Main Methods:

A bead-spring model represents the fine-scale polymer melt.
Coarse-graining maps Ne consecutive beads into single blobs.
Mapping conditions ensure probability, dissipation, and phase-space constraints are conserved.
Inner blobs move along the chain backbone; end blobs move in 3D space.
Input parameters are calibrated using fine-scale model behavior.

Main Results:

The coarse model accurately represents pair and end-to-end distribution functions.
Segmental and end-to-end vector relaxation rates are well-reproduced.
Rouse modes and diffusion dynamics are properly captured.
While not all thermodynamics are reproduced, key dynamic and structural features are.

Conclusions:

The presented coarse-graining procedure effectively captures essential polymer melt dynamics and structure.
This method provides a computationally efficient route to study polymer melts.
The model's ability to reproduce distribution functions and relaxation dynamics is a significant advantage.

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