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Multiscale Modeling - Processes and Properties

(Manfred Bobeth, Wolfgang Kreher)






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title:Multiscale Modeling - Processes and Properties
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Methods for materials modeling on different length scales range from ab-initio DFT calculations of the electronic structure and of chemical reactions up to simulations of diffusion processes and the determination of macroscopic material properties of complex microstructures within the framework of continuum models by applying finite difference and finite element techniques.
One example of great technological importance is the simulation of the microkinetics of catalytic reactions on metal surfaces as for instance on the bimetallic system Pd-Pt. Presently, we investigate the dissociative adsorption and dehydrogenation of methane on Pd-Pt-O systems. This is of interest for the "clean" power generation via catalytic oxidation of methane at about 400°C, associated with comparatively low emissions of CO2 and nitrogen oxides.
On a larger scale we attempt to predict the macroscopic behavior of complex multiphase materials on the base of the knowledge of the microscopic properties of the single phases as well as of the real geometry of the phase regions, obtained for example by computer tomography. A numerically challenging problem is the calculation of the macroscopic heat conductivity and the elastic moduli of cellular structures such as metal foams by means of the finite element method.
A further topic of our activities is the modeling of coarsening of heterogeneous microstructures during heat treatment to adjust a desired structure length. In particular, we deal with the complicated case where phase boundary diffusion dominates in comparison with volume diffusion.

Key publications:
A. Dianat et al., J. Phys. Chem. C 112, 13623 (2008).
N. Farag et al., Phil. Mag. 87, 823 (2007).
R. Müller et al., Int. J. Mat. Res. 98, 1138 (2007).




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last modified: 2009.10.23 Fri
author: webadmin

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Prof. Dr. Gianaurelio Cuniberti

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Ms Grit Jacob
phone: +49 (0)351 463-31420

fax: +49 (0)351 463-31422
office@nano.tu-dresden.de

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Institute for Materials Science
TU Dresden
D-01062 Dresden, Germany

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