Regensburg 2025 – scientific programme
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DS: Fachverband Dünne Schichten
DS 13: Poster
DS 13.6: Poster
Thursday, March 20, 2025, 18:00–20:00, P1
Self-Assembly Kinetics of Polyalanine α-helix Monolayers: Insights from Coarse-Grained Molecular Dynamics Simulations — •Hadis Ghodrati Saeini1, Thi Ngoc Ha Nguyen1, Faezeh Shabani1, Olav Hellwig1,2, Christoph Tegenkamp1, Sibylle Gemming1, Florian Günther3, and Jeffrey Kelling1,4 — 1Institute of Physics, Technische Universität Chemnitz, Chemnitz, Germany — 2Institute for Ion Beam Physics, Helmholtz-Zentrum Dresden - Rossendorf, Dresden, Germany — 3Instituto de Física de São Carlos, Universidade de São Paulo (USP), São Carlos, Brazil — 4Institute for Radiation Physics, Helmholtz-Zentrum Dresden - Rossendorf, Dresden, Germany
Helical molecules, such as polyalanine α-helices, are promising candidates for spintronic applications due to their strong spin-filtering ability via the Chiral-Induced Spin Selectivity (CISS) effect. Understanding their intermolecular interactions and collective behavior is essential for harnessing their properties in practical applications. This study employs molecular dynamics simulations with coarse-grained molecular potentials to explore the kinetics of monolayer self-assembly by deposition from solution onto a smooth van der Waals substrate.
Simulations conducted at room temperature reveal key aspects of molecular relaxation, structural organization, and dynamical time-scales. These insights enhance our understanding of the self-assembly mechanisms and stability of polyalanine monolayers, supporting their development for advanced spintronic technologies.
Keywords: Self-assembly; Spintronics; Polyalanine alpha-helix; Molecular dynamics simulation; Chiral-Induced Spin Selectivity (CISS)