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Hydrodynamic self-consistent field theory for inhomogeneous polymer melts.

David M Hall1, Turab Lookman, Glenn H Fredrickson

  • 1Department of Physics, University of California-Santa Barbara, Santa Barbara, California 93106, USA.

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We developed a new simulation technique for block-copolymer melts. It reveals how flow and surface wetting influence polymer structures, forming different patterns based on shear rate.

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Area of Science:

  • Polymer Physics
  • Fluid Dynamics
  • Materials Science

Background:

  • Block-copolymer melts exhibit complex structures crucial for material properties.
  • Understanding their behavior under flow and confinement is essential for advanced applications.
  • Existing simulation methods often struggle with coupled hydrodynamic and self-consistent field effects.

Purpose of the Study:

  • To introduce a novel mesoscale simulation technique for block-copolymer systems.
  • To investigate the interplay between surface wetting and hydrodynamic shear on polymer morphology.
  • To simulate phase separation in triblock copolymers within confined geometries.

Main Methods:

  • Coupling dynamic self-consistent field theory with continuum hydrodynamics.
  • Incorporating flow penalization for accurate simulation in arbitrary channel geometries.
  • Studying an ABC triblock copolymer melt under neutral wall wetting conditions.

Main Results:

  • The simulation technique successfully captures phase separation in block-copolymer melts.
  • Surface wetting and shear effects were found to compete, influencing lamellar orientation.
  • Wall-perpendicular lamellae formed without flow, while wall-parallel lamellae appeared above a critical shear rate (Weissenberg number).

Conclusions:

  • The developed mesoscale technique is effective for simulating polymer fluid flows and structures.
  • Shear flow can reorient block-copolymer structures, overcoming surface wetting effects.
  • This work provides insights into designing materials with controlled morphologies under flow conditions.