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A diffuse-interface modeling for liquid solution-solid gel phase transition of physical hydrogel with nonlinear

Hua Li1, Tao Wu2

  • 1School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore, Singapore. lihua@ntu.edu.sg.

Electrophoresis
|July 17, 2016
PubMed
Summary

This study introduces a diffuse-interface model to simulate phase transitions in physical hydrogels, using crosslink density as a novel order parameter to describe liquid-solution and solid-gel states during nonlinear deformation.

Keywords:
Crosslink densityDiffuse-interface modelNonlinear deformationPhysical hydrogelSolution-gel phase transition

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Mechanics

Background:

  • Physical hydrogels exhibit phase transitions between liquid-solution and solid-gel states.
  • Simulating these transitions, especially with nonlinear deformation, requires advanced modeling approaches.
  • Existing models may not fully capture the diffuse interface dynamics during phase change.

Purpose of the Study:

  • To develop and present a diffuse-interface model for simulating solution-gel phase transitions in physical hydrogels.
  • To incorporate nonlinear deformation effects into the phase transition modeling.
  • To define and utilize a novel order parameter, crosslink density, for characterizing distinct phases and the interface.

Main Methods:

  • A diffuse-interface model is formulated, encompassing solution, gel, and interface domains.
  • Crosslink density is defined as a novel order parameter, varying smoothly across the interface.
  • Constitutive equations are derived from the second law of thermodynamics, incorporating a Ginzburg-Landau free energy function.
  • Governing equations include force equilibrium, mass and energy conservation, and a kinetic equation for phase transition, considering nonlinear deformation.

Main Results:

  • The model successfully simulates the evolution of phase transitions between liquid-solution and solid-gel states.
  • Numerical investigation of the equilibrium state reveals two stable phases predicted by the free energy profile.
  • Case studies of spherically symmetrical solution-gel phase transitions are simulated to analyze hydrogel behavior.

Conclusions:

  • The developed diffuse-interface model provides a robust framework for simulating complex phase transitions in physical hydrogels.
  • The use of crosslink density as an order parameter effectively captures the transition dynamics and interface behavior.
  • The model's ability to handle nonlinear deformation offers valuable insights into hydrogel mechanics and phase stability.