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Multi-scale modeling of hydrogen isotope transport in porous graphite

Published online by Cambridge University Press:  20 December 2006

M. WARRIER ,
R. SCHNEIDER ,
E. SALONEN  and
K. NORDLUND
M. WARRIER
Affiliation:
Institute for Plasma Research, BHAT, Gandhinagar, Gujarat 382428, India
R. SCHNEIDER
Affiliation:
Max-Planck-Institut für Plasmaphysik, D-17491 Greifswald, Germany
E. SALONEN
Affiliation:
Laboratory of Physics and Helsinki Institute of Physics, P.O. Box 1100, FIN-02015 HUT, Finland
K. NORDLUND
Affiliation:
Accelerator Laboratory, P.O. Box 43, FIN-00014, University of Helsinki, Finland
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Abstract

We describe a general multi-scale method to model hydrogen isotope transport, over length scales from angstroms to centimeters and time scales from picoseconds to several seconds, in a complex three-dimensional porous geometry using molecular dynamics, kinetic Monte Carlo and Monte Carlo diffusion simulations. We present comparisons with experimental results for hydrogen diffusion and hydrogen atom desorption from graphite. Finally, we demonstrate the flexibility of the computational tools used to tackle problems at different scales.

Type
Papers
Information
Journal of Plasma Physics , Volume 72 , Issue 6 , December 2006 , pp. 799 - 804
Copyright
2006 Cambridge University Press

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