Predicting Multi-Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory

Stijn H.M. van Leuken, Rolf A.T.M. van Benthem, Remco Tuinier (Corresponding author), Mark Vis (Corresponding author)

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)
25 Downloads (Pure)

Abstract

The rational development of sustainable polymeric materials demands tunable properties using mixtures of polymers with chemical variations. At the same time, the sheer number of potential variations and combinations makes experimentally or numerically studying every new mixture impractical. A direct predictive tool quantifying how material properties change when molecular features change provides a less time- and resource-consuming route to optimization. Numerically solving Flory–Huggins theory provides such a tool for mono-disperse mixtures with a limited number of components, but for multi-component systems the large number of equations makes numerical computations challenging. Approximate solutions to Flory–Huggins theory relating miscibility and solubility to molecular features are presented. The set of approximate relations show a wider range of accuracy compared to existing approximations. The combination of the analytical, lower-order, and more accurate higher-order approximations together contribute to a broader applicability and extensibility of Flory–Huggins theory.

Original languageEnglish
Article number2300001
Number of pages14
JournalMacromolecular Theory and Simulations
Volume32
Issue number4
DOIs
Publication statusPublished - Jul 2023

Bibliographical note

Funding Information:
This work was performed within the framework of the public‐private knowledge institute of Chemelot InSciTe, which the authors gratefully acknowledge for their financial support. Furthermore, the authors would like to thank the members of the Chemelot InSciTe HiperBioPol‐team and the members of the Laboratory of Physical Chemistry at Eindhoven University of Technology for the discussions, inspiration, and feedback.

Keywords

  • analytical
  • approximations
  • binodal
  • Flory–Huggins
  • miscibility
  • solution theory
  • solvency

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