Dresden 2026 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 7: Poster Session I

BP 7.13: Poster

Montag, 9. März 2026, 15:00–17:00, P5

Development and investigation of coarse-grained particle models for alginates. — •Hensi Gandhi, Rudolf Weeber, and Christian Holm — Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany

Alginates form ion-mediated gel networks whose mesoscale structure and mechanical properties depend on monomer sequence, charge distribution, and environmental conditions. We aim to develop coarse-grained models that capture these molecular features while remaining computationally efficient. Our ongoing work combines all-atom molecular dynamics with systematic coarse-graining to derive bonded interactions, electrostatics, and ion-mediated cross-linking rules. The models will be implemented in ESPResSo [1] using implicit solvent, with extensions for multivalent ions and shear via Lees Edwards or lattice Boltzmann coupling. We will study how monomer sequence, salt concentration, and pH influence chain flexibility, persistence length, gelation kinetics, and network topology, and compare structural and mechanical observables with experiments to assess model transferability. This framework is intended to support mesoscale predictions within the GRK SusGel program [https://www.susgel.kit.edu/24.php] and link molecular design to macroscopic gel properties.

[1] F. Weik, R. Weeber, K. Szuttor, K. Breitsprecher, J. de Graaf, M. Kuron, J. Landsgesell, H. Menke, D. Sean, C. Holm, ESPResSo 4.0 - An extensible software package for simulating soft matter systems, European Physical Journal-Special Topics, 227 (2019), 1789-1816, DOI: 10.1140/epjst/e2019-800186-9.

Keywords: molecular dynamcis; polymer; gelation; soft mater simulation; coarse-graining