Research Group of Prof. Dr. M. Griebel
Institute for Numerical Simulation

Multiscale QM/MM simulations of the growth process and the material properties of inorganic nanotubes and nanotube composites


Prof. Dr. Michael Griebel, J. Hamaekers, R. Wildenhues


Nanotubes and similar nanostructures composed of materials other than carbon represent an interesting new field of research with many opportunities yet to come. In this project, our goal is to apply numerical methods to simulate and proliferate understanding of the growth processes of inorganic nanotubes such as metal dichalcogenide and oxide nanotubes. Specifically, we will use numerical simulation for a coating process within template growth of SiO2-nanotubes, as well as for catalyzed transport growth for single-wall MoS2-nanotubes with a diameter less than 1 nm. Furthermore, we will investigate mechanical material properties such as shear and Young's moduli and the Poisson ratio of inorganic single- and multi-wall nanotubes, and study nanotubes embedded in a matrix. We will simulate SiO2-nanotubes and BN-nanotubes embedded in SiBN ceramics as well as SiCO glasses. Here, the goal is to characterize almost optimal materials for future applications. In order to treat the reaction mechanisms in the growth process realistically, we will apply our previously developed quantum mechanical simulation methods. In order to avoid finite size effects and to reach thermodynamical limits, we will employ our previously developed molecular mechanical methods where applicable. Within a domain decomposition approach, we will combine our methods, resulting in a multiscale QM/MM method with a multilevel type coupling operator.


SPP 1165: "Nanodrähte und Nanoröhren: Von kontrollierter Synthese zur Funktion"


[1] M. Griebel and J. Hamaekers. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. Computer Methods in Applied Mechanics and Engineering, 2003. In Press.
[2] J. Hamaekers. Ebene-Wellen basiertes, adaptives und paralleles Verfahren für die Dichtefunktionaltheorie. Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, 2002.
[3] R. Wildenhues. Implementierung einer Dichtefunktionalmethode mit Gaus-Funktionen. Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, Bonn, Germany, 2002.

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