Modeling and Simulation of the Ion-Binding-Mediated Swelling Dynamics of Mucin-like Polyelectrolyte Gels

Abstract

Volume phase transitions in polyeletrolyte gels play important roles in many biophysical processes such as DNA packaging, nerve excitation, and cellular secretion. The swelling and deswelling of these charged polymer gels depend strongly on their ionic environment. In this paper, we present an extension to our previous two-fluid model for ion-binding-mediated gel swelling. The extended model eliminates the assumptions about the size similarity between the network and solvent particles, which makes it suitable for investigating of a large family of biologically relevant problems. The model treats the polyeletrolyte gel as a mixture of two materials, the network and the solvent. The dynamics of gel swelling is governed by the balance between the mechanical and chemical forces on each of these two materials. Simulations based on the model illustrate that the chemical forces are significantly influenced by the binding/unbinding reactions between the ions and the network, as well as the resulting distribution of charges within the gel. The dependence of the swelling rate on ionic bath concentrations is analyzed and this analysis highlights the importance of the electromigration of ions and the induced electric field in regulating gel swelling.

Keywords

• gel swelling
• modeling
• simulation
• electrochemistry