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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Published on: September 26, 2016

Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts.

Patrick Ilg1, Hans Christian Ottinger, Martin Kröger

  • 1Department of Materials, Polymer Physics, ETH Zürich, CH-8093 Zürich, Switzerland.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|March 5, 2009
PubMed
Summary

We developed an efficient simulation strategy for complex fluid dynamics using coarse-graining. This method accurately predicts polymer behavior in various flow fields, bridging time scales effectively.

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Area of Science:

  • Computational physics
  • Polymer science
  • Fluid dynamics

Background:

  • Simulating complex fluids requires bridging disparate time scales.
  • Microscopic models are computationally intensive for dynamic simulations.
  • Coarse-graining offers a path to efficient simulations of polymeric systems.

Purpose of the Study:

  • To present a thermodynamically guided, efficient strategy for dynamic simulation of complex fluids.
  • To apply a systematic coarse-graining method to low-molecular polymeric systems.
  • To predict structural and material functions beyond linear response.

Main Methods:

  • Utilizing concepts from nonequilibrium thermodynamics.
  • Employing an alternating Monte Carlo-molecular dynamics iteration scheme.
  • Developing model equations for slow variables in polymeric systems.

Main Results:

  • The method successfully simulates polymeric systems under homogeneous flow fields.
  • Predictions extend beyond the linear response regime for structural and material functions.
  • Steady-state simulation results are presented for various flow situations, including equibiaxial elongation.

Conclusions:

  • The presented strategy is thermodynamically guided, low-noise, and efficient.
  • The coarse-graining approach is effective for simulating complex polymeric fluids.
  • The method facilitates the calculation of time-dependent behavior from nonequilibrium steady states.