| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562105 | Computational Materials Science | 2011 | 4 Pages |
Abstract
⺠Direct MO-MD has been applied to the evaporation processes of H2O in edge region of graphene. ⺠A large system composed of 29 water molecules and a graphene sheet was used as a model system. ⺠At low temperature around 300 K, the water molecules were dissociated as water clusters. ⺠At high temperature (500 K), the isolated water molecule was also found as dissociation product.
Related Topics
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Computational Mechanics
Authors
Shigeaki Abe, Yoshinori Nagoya, Fumio Watari, Hiroto Tachikawa,