Hydrogels in Poor Solvents: A Molecular Dynamics Study

Abstract

Abstract The equilibrium swelling behavior of a crosslinked polyelectrolyte gel under poor‐solvent conditions is examined. To this end, MD simulations of a coarse‐grained network model with a diamond‐like topology are employed where the counterions are explicitly taken into account. A large range of different parameter combinations in the fraction f of charged monomers of the network, the strength of electrostatic interactions measured via the Bjerrum length $\ell _{{\rm B}} $ , and various strand lengths are studied. The results agree with data on single PE chains, in particular the theoretically predicted pearl necklace conformations can be identified as well as a sausage‐like regime in the strong‐coupling region. magnified image