A molecular dynamics study of the structure and dynamics of screened polyelectrolyte complex materials
Sophie G. M. van Lange, Nayan Vengallur, Andrea Giuntoli, Jasper van der Gucht
TL;DR
This paper uses simulations to study the structure and behavior of compleximers, a new type of material combining properties of thermoplastics and thermosets.
Contribution
The study reveals how charge density and architecture affect the dynamics and glass transition temperature of compleximers.
Findings
Reducing charge per unit mass lowers density, cohesive energy, and charged bead contacts.
Structural changes enhance dynamics and lower the glass transition temperature (Tg).
Compleximers show universal fragility and correlation between relaxation time and rattling amplitude.
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 dynamics and a lowering of the glass transition temperature (Tg), which correlates with the number…
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Taxonomy
TopicsHydrogels: synthesis, properties, applications · Polymer Surface Interaction Studies · Electrostatics and Colloid Interactions