Dresden 2026 – scientific programme
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DS: Fachverband Dünne Schichten
DS 18: Spins in Molecular Systems
DS 18.4: Talk
Thursday, March 12, 2026, 15:45–16:00, REC/C213
Self-Assembly of Helical Molecular Monolayers Using a Coarse-Grained Chiral Patchy Model — •Hadis Ghodrati Saeini1, Faezeh Shabani1, Sibylle Gemming1, Christoph Tegenkamp1, Florian Günther2, and Jeffrey Kelling1, 3 — 1Technische Universität Chemnitz, Chemnitz, Germany — 2São Paulo State University, Rio Claro, Brazil — 3Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany
The Chiral-Induced Spin Selectivity (CISS) effect makes helical molecules promising for spintronic applications, yet their surface self-assembly remains poorly understood due to experimental and computational constraints. Although Density-Functional Tight-Binding (DFTB) potentials accurately describe polyalanine (PA) α-helix SAMs, their high computational cost limits large-scale and kinetic investigations.
We introduce a coarse-grained chiral patchy model parameterized to fit the PA-specific DFTB potential, capturing its essential chiral symmetry and interaction features while remaining computationally efficient. Validation is achieved by comparing low-energy configurations obtained from annealing Monte Carlo simulations using the DFTB-based potential with dynamic pathways from coarse-grained molecular dynamics. Dynamic simulations made feasible by this model successfully reproduce the final assembled morphologies and allow explorations of potential metastable states, demonstrating its reliability and versatility for studying the kinetics of helical molecular self-assembly.
Keywords: Self-Assembly; CISS Effect; Coarse-Grained Model; Chiral Patchy Potential; Molecular Dynamics