Elucidating the Effects of Metal Complexation on Morphological and Rheological Properties of Polymer Solutions by a Dissipative Particle Dynamics Model

When a salt is added to a polymer solution, metal cations may coordinate with polymer ligands forming interchain and intrachain links. Metal coordination leads to drastic changes of polymer morphology, formation of clusters, and, ultimately, a sol–gel transition that affect the solution rheology. Although metal coordination is ubiquitous in polymeric systems, the physical mechanisms of coordination-induced morphological and rheological changes are still poorly understood due to the multiscale nature of this phenomenon. Here, we propose a coarse-grained dissipative particle dynamics (DPD) model to study morphological and rheological properties of concentrated solutions of polymers in the presence of multivalent cations that can coordinate the polymer ligands. The coordinating metal is introduced as a 3D complex of planar, tetrahedral, or octahedral geometry with the central DPD bead representing the metal cation surrounded at the vertices by either four or six dummy beads representing coordination sites, s...