Project Details
Projekt
Multiscale QM/MM simulations of growth process and material properties of inorganic nanotubes and nanotube composites
Applicant
Professor Dr. Michael Griebel
Subject Area
Mathematics
Term
from 2004 to 2011
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 5429291
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 ceramic s 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 approch, we will combine our methods, resulting in a multiscale QM/MM method with a multilevel type coupling operator.
DFG Programme
Priority Programmes
