http://www.cnr.it/ontology/cnr/individuo/prodotto/ID65215
Molecular Dynamics Studies on Fundamental Molecular Surface Processes (Articolo in rivista)
- Type
- Label
- Molecular Dynamics Studies on Fundamental Molecular Surface Processes (Articolo in rivista) (literal)
- Anno
- 2011-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1063/1.3562686 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- M. Cacciatore and M. Rutigliano (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni
- Invited Lecture to 27th International Symposium on Rarefied Gas Dynamics, 2010 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- Invited Lecture to 27th International Symposium on Rarefied Gas Dynamics, 2010 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Note
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- CNR-IMIP Institute of Inorganic Methodologies and Plasmas, Department of Chemistry,
University of Bari, via Orabona N.6, 70126 Bari, Italy (literal)
- Titolo
- Molecular Dynamics Studies on Fundamental Molecular Surface Processes (literal)
- Abstract
- In this contribution, we give examples of results recently obtained in fundamental molecular dynamics studies and DFT electronic structure calculations performed on prototype surface processes due to the interaction of atomic and molecular oxygen, nitrogen, hydrogen, C on substrates of different nature. The discussed systems are known to be among the most important heterogeneous systems relevant to laboratory and natural gas-surface systems. The surface processes followed in the MD simulations include atom recombination reactions, dissociative chemisorption, adsorption and adsorption/desorption of atoms and molecules. Correlations between the dynamics of the surface processes and the molecular properties of the gas-phase particles and the structural behaviours of the surfaces will be highlighted. (literal)
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