Biomedical Engineering Reference
In-Depth Information
Chapter 8
Atomistic Simulation of Gas Adsorption
in Carbon Nanostructures
G. Zollo and F. Gala
Dipartimento di Scienze di Base e Applicate per l'Ingegneria (Sezione di Fisica),
Universitá di Roma “La Sapienza”, Via A. Scarpa 14-16, I-00161 Rome, Italy
giuseppe.zollo@uniroma1.it
The recent scientific literature concerning gas adsorption in
carbonaceous nanostructures for storage or sensoring purposes is
affected by a significant dispersion of the experimental data, mainly
due to the different characters of the investigated samples arising
from the variety of the synthesis techniques employed and their
reproducibility limits.
Thus, atomistic simulations and related techniques turned
out to be crucial to study the properties of these systems in order
to orientate and to support the experiments, to suggest possible
new routes, and to evidence the physical limits affecting them for
application purposes.
In consideration of the extent of the theme, we have chosen
to treat in this chapter only some of the most popular theoretical
approaches that we consider close to our experience and to discuss
some of the results obtained without any purpose of completeness.
Part of the chapter is dedicated to the hydrogen adsorption for its
obvious importance and the exceptional efforts devoted to it by the
scientific community.
