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Exploring the Molecular Distributions in Dilute Polymer Solutions Using a Multi-Scale Numerical Solver.

Yi Liu1, Canqun Yang2, Cheng-Kun Wu3

  • 1College of Computer, National University of Defense Technology, No. 109 Deya Street, Changsha 410073, China. liuyi16@nudt.edu.cn.

Polymers
|April 11, 2019
PubMed
Summary

This study introduces a multi-scale solver for polymer solution rheology, coupling Brownian Configuration Fields with hydrodynamic equations. The validated solver accurately simulates fluid flow and molecular distribution, guiding complex fluid simulations.

Keywords:
OpenFOAMdilute polymer solutionsmolecular distributionsmulti-scale simulation

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Area of Science:

  • Computational fluid dynamics
  • Polymer physics
  • Rheology

Background:

  • Simulating polymer solution rheology presents a multi-scale challenge, requiring integration of macroscopic and microscopic behaviors.
  • Existing methods may not fully capture the interplay between molecular dynamics and bulk fluid properties.

Purpose of the Study:

  • To develop and validate a multi-scale solver for simulating the rheological behavior of dilute polymer solutions.
  • To quantitatively analyze flow characteristics and molecular distributions in 2D planar channels.
  • To establish a framework for guiding future complex fluid simulations.

Main Methods:

  • Coupling the Brownian Configuration Fields (BCF) method with macroscopic hydrodynamic governing equations.
  • Implementing a multi-scale solver within the OpenFOAM framework.
  • Utilizing a scalar field 'D' for quantitative analysis of flow behavior and molecular distribution.

Main Results:

  • The multi-scale solver demonstrated good agreement with macroscopic-only simulation approaches.
  • Quantitative analysis revealed correlations between molecular distribution and macroscopic fluid flow.
  • The solver's correctness was verified through simulation results in 2D planar channels.

Conclusions:

  • The developed multi-scale solver accurately simulates polymer solution rheology.
  • The approach provides valuable insights into the relationship between molecular behavior and macroscopic flow.
  • This work offers guidance for advanced multi-scale simulations of complex fluids using OpenFOAM.