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Effect of chain flexibility on master curve behavior for diffusion coefficient.

Joanne Budzien1, Julieanne V Heffernan2, John D McCoy3

  • 1Division of Natural Sciences, MacMurray College, Jacksonville, Illinois 62650, USA.

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|January 7, 2014
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Summary
This summary is machine-generated.

Master curves for diffusion in chain models were found using effective hard site diameter. Reduced diffusion coefficients collapse to a single function of packing fraction (η) or a density/temperature parameter (C).

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Area of Science:

  • Computational chemistry
  • Polymer physics
  • Statistical mechanics

Background:

  • Analyzing diffusion in molecular models is crucial for understanding material properties.
  • Chain models present unique challenges due to conformational flexibility and interactions.

Purpose of the Study:

  • To identify scalar metrics for analyzing diffusion coefficients in simple chain models.
  • To establish master curves for reduced diffusion coefficients as a function of packing fraction (η) and a density/temperature parameter (C).

Main Methods:

  • Analysis of diffusion coefficients as a function of packing fraction (η).
  • Mapping models to an effective hard site diameter (d).
  • Investigating the relationship between effective diameter, temperature, and density.

Main Results:

  • For freely jointed models, reduced diffusion coefficients (D*) collapse to a single function of η.
  • For models with dihedral angle restrictions, D* collapses to a function of C = (density^power)/temperature.
  • Single-site penetrant diffusion also reduces to a master curve.

Conclusions:

  • Effective hard site diameter is a key parameter for understanding diffusion in chain models.
  • Scalar metrics like packing fraction and the C parameter can generalize diffusion behavior across different chain models.
  • Diffusion data for chain systems can be effectively represented by master curves.