Regensburg 2022 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 20: Poster

DS 20.11: Poster

Mittwoch, 7. September 2022, 16:00–18:00, P3

Molecular dynamics simulations of carbon nanomembranes (CNMs): Formation and mechanical properties — •Levin Mihlan, Julian Ehrens, and Jürgen Schnack — Universität Bielefeld, Universitätsstrasse 25, D-33615 Bielefeld

CNMs are made by electron-induced crosslinking of aromatic self-assembled monolayers (SAMs) [1,2]. Their supposedly irregular internal structure cannot be adequately investigated by standard spectroscopic techniques, however, a determination of, e.g. Young's moduli is possible. In order to propose possible internal structures obtained from various initial configurations of the SAM and irradiation processes, we investigate the monolayers with respect to the Young's modulus in terms of classical molecular dynamics calculations using LAMMPS and compare to experimental values. We present three distinct methods to calculate the Young's modulus: Global scaling of all coordinates, stress-strain response from clamped straining and barostatted dynamics. Discrepancies among the methods with regard to vastly different outcomes will be discussed considering finite size effects. CNMs can be used for water filtration, a property that is closely related to the distribution of holes in the membrane [3]. With a hole-detection algorithm for our simulated CNMs we can investigate the hole distributions too and use this as a second observable for comparison with experimental data.

[1] Dementyev, Petr, et al. ChemPhysChem 21.10 1006, 2020

[2] Ehrens, Julian, et al. Phys. Rev. B 103 115416, 2021

[3] Y. Yang, et al. ACS Nano vol. 12 no. 12 pp. 4695-4701, 2018