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DS: Fachverband Dünne Schichten
DS 20: Poster
DS 20.46: Poster
Donnerstag, 12. März 2026, 18:30–20:30, P2
A Dual Time-Scale KMC-MD Approach for Simulating Self-Assembly Kinetics of Polyalanine α-Helix Monolayers — •Bo-Yue Zeng1, Hadis Ghodrati Saeini1, Sibylle Gemming1, and Jeffrey Kelling1,2 — 1Technische Universität Chemnitz, Chemnitz, Germany — 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany
Polyalanine α-helices show strong potential for spintronic applications because of their spin-filtering ability through the Chiral-Induced Spin Selectivity (CISS) effect. To build enhanced spin-filters and understand CISS, it is important to gain better control of molecular monolayer self-assembly. This requires large scale kinetic simulations which cover the long time scales of layer formation and annealing. The kinetics of polyalanine molecules anchored to metal substrates is governed by two separate time regimes: slow diffusion on the surface and fast relaxation of the organic ensemble.
To address these challenges, we present a dual time-scale simulation approach for 2D self-assembly that combines kinetic Monte Carlo (KMC) for slow diffusion with molecular dynamics (MD) for rapid relaxation. We demonstrate a parallel implementation based on the Alpaka abstraction layer to achieve performance portability across CPUs and GPUs. This proof of concept paves the way for large-scale simulations of mono-layer self-assembly in support of future spintronic applications.
Keywords: Molecular dynamics simulation; Kinetic Monte Carlo; GPU offloading; Parallel Computing