Multiscale QM/MM simulations of the growth process and the material
properties of inorganic nanotubes and nanotube composites
Participants
Prof. Dr. Michael Griebel,
J. Hamaekers,
R. Wildenhues
Description
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 SiO
2-nanotubes, as well as
for catalyzed transport growth for single-wall MoS
2-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 SiO
2-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.
Cooperation
SPP 1165: "Nanodrähte und Nanoröhren:
Von kontrollierter Synthese zur Funktion"
References
[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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