Paper Citing NAMD - Abstract
Suyetin, Mikhail V.; Vakhrushev, Alexander V.
Guided Carbon Nanocapsules for Hydrogen Storage
JOURNAL OF PHYSICAL CHEMISTRY C, 115:5485-5491, APR 7 2011
The storage of hydrogen in the condensed state in high-pressure vessels is dangerous, and it is impossible to store a large amount of hydrogen using adsorbents in normal ambient conditions. In order to overcome these problems, we designed a nanocapsule and investigated it with the help of the molecular dynamics simulation. The nanocapsule combines the advantages of a high-pressure vessel and adsorbents, namely a large hydrogen mass content and safe keeping. The nanocapsule is a system of combined nanotubes. Its outlet is closed by a positively charged endohedral complex K@C-60(1+). The outlet opening and closing by the K@C-60(1+) ion are induced by the action of an electric field. The processes taking place during the hydrogen adsorption, storage, and desorption from the nanocapsule are analyzed, and the value of the electric field intensity required for transferring the K@C-60(1+) ion into the nanocapsule is determined. The nanocapsule discussed can retain more than 6 wt % of hydrogen under normal conditions and meets the requirements of industrial use.
