The solubility of non-polar polymers in cyclohexane: molecular dynamics estimations of the Flory-Huggins interaction parameter

Vol 2, 2023 - 164940
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Abstract

The understanding of polymer solubility is essential in polymer design.
Flory-Huggins interaction parameter is an established method of estimating polymer solubility.
Different approaches can be used to calculate the Flory-Huggins interaction parameter.
Molecular dynamics simulations can be used to derive the necessary parameter for FH calculations.
MD-calculated Hildebrand solubility parameters indicated accurately the solubility of the polymers.
Flory-Huggins parameters based on the enthalpy of mixing were closer to the experimental values.

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Institutions
  • 1 University of Alberta / Faculty of Engineering / Chemical & Materials Engineering
  • 2 CanmetENERGY Devon / CanmetENERGY Devon / Natural Resources Canada
  • 3 Faculty of Engineering and Applied Science / University of Regina
Track
  • Molecular Dynamics
Keywords
Flory-Huggins interaction parameter; Hildebrand solubility parameter; Non-polar polymers; Enthalpy of mixing