A molecular dynamics study of the structure and dynamics of screened polyelectrolyte complex materials.

ABSTRACT: Compleximers are a novel class of materials that combine the properties of thermoplastics and thermosets, due to their reversible network structure facilitated by ionic interactions moderated by hydrophobic attenuators. In this study, we investigate the structural and dynamic properties of various architectures of these relatively unexplored, water-free polyelectrolyte complex materials using molecular dynamics simulations. We find that decreasing the number of charges per unit mass, either by increasing the length of neutral side chains or by decreasing the charge density of the polymers, leads to a decrease in density. This is related to a decrease in cohesive energy and in the number of contacts between oppositely charged beads. These structural changes result in an enhancement of the d

SUBMITTER: van Lange SGM 

PROVIDER: S-EPMC12814932 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature