ISBN 9783843956888

978-3-8439-5688-8, Reihe Materialwissenschaften

Ludwig Ahrens-Iwers
Atomistic modeling of functionalized nanoporous metals at electric potentials

136 Seiten, Dissertation Technische Universität Hamburg (2025), Softcover, A5

Zusammenfassung / Abstract

Nanoporous gold, which has been functionalized with self-assembled monolayers, displays strain responses to changes in an electrochemical environment. In this thesis, the behavior of the material is modeled at the atomistic level, using classical molecular dynamics. In order to model the charge distribution within gold electrodes, the constant potential method is improved, implemented and employed in simulations. Computational models of interfaces between functionalized gold and electrolytes show qualitative agreement with experimental results regarding the redox behavior and the mechanical stress response.