Multi-scale modeling of hydrogen isotope transport in porous graphite

摘要

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 file flexibility of the computational tools used to tackle problems at different scales.