Modeling the Phase Transition in Hydrophobic Weak Polyelectrolyte Gels under Compression

Abstract

One of the emerging water desalination techniques relies on the compression of a polyelectrolyte gel. The pressures needed reach tens of bars, which are too high for many applications, damage the gel and prevent its reuse. Here, we study the process by means of coarse-grained simulations of hydrophobic weak polyelectrolyte gels and show that the necessary pressures can be lowered to only a few bars. We show that the dependence of applied pressure on the gel density contains a plateau indicating a phase separation. The phase separation was also confirmed by an analytical mean-field theory. The results of our study show that changes in the pH or salinity can induce the phase transition in the gel. We also found that ionization of the gel enhances its ion capacity, whereas increasing the gel hydrophobicity lowers the pressure required for gel compression. Therefore, combining both strategies enables the optimization of polyelectrolyte gel compression for water desalination purposes.

Keywords

• polyelectrolyte hydrogels
• simulations
• desalination
• hydrophobic gels
• weak polyelectrolytes
• volume-phase transition