Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster II

CPP 46.25: Poster

Thursday, March 12, 2026, 09:30–11:30, P5

How Polymer Architecture Shapes the Phase Behavior of Polyelectrolyte Complex Coacervates — •Lena Tarrach, David Beyer, and Christian Holm — Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany

Polyelectrolyte (PE) complex coacervation is an associative liquid-liquid phase separation that can occur in mixtures of oppositely charged macromolecules. Although this phenomenon is widely studied, the effects of the polymer architecture on the phase behavior of PE complex coacervates have not been considered so far. To close this gap, in this contribution, coarse-grained molecular dynamics (MD) simulations with the ESPResSo software [1] are applied to calculate the phase diagram of branched PEs with varying numbers of arms but the same overall molecular weight. The slab method is used to establish the coexistence of the coacervate phase and the supernatant solution. The number of arms of the PEs is systematically increased to assess the influence of the PE topology on the phase behavior. The obtained phase diagrams are subsequently compared to theoretical phase diagrams calculated using the random phase approximation.

[1] Florian Weik, Rudolf Weeber, Kai Szuttor, Konrad Breitsprecher, Joost de Graaf, Michael Kuron, Jonas Landsgesell, Henri Menke, David Sean, and Christian Holm. ESPResSo 4.0 - an extensible software package for simulating soft matter systems. The European Physical Journal Special Topics, 227(14):1789-1816, 2019. doi:10.1140/epjst/e2019-800186-9.

Keywords: coacervation; polyelectrolyte; polymer architecture; phase diagram; coarse-grained molecular dynamics simulation