Quantum and molecular mechanic calculations on modified silica nano ring (Articolo in rivista)

Type
Label
  • Quantum and molecular mechanic calculations on modified silica nano ring (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.molstruc.2004.05.042 (literal)
Alternative label
  • De Luca, G.; Tocci, E.; Drioli, E (2005)
    Quantum and molecular mechanic calculations on modified silica nano ring
    in Journal of molecular structure (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • De Luca, G.; Tocci, E.; Drioli, E (literal)
Pagina inizio
  • 163 (literal)
Pagina fine
  • 172 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 739 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Note
  • Scopus (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Research Institute for Membrane Technology ITM-CNR (literal)
Titolo
  • Quantum and molecular mechanic calculations on modified silica nano ring (literal)
Abstract
  • In the last decade several molecular computational procedures, quantum and classic, became a reliable tool for molecular design and interpretations of experimental data. The principal aim of this work is to present how computational techniques applied to the study of molecular transport in nanocavities of polymeric and zeolitic membranes can contribute to predictive and deeper knowledge for the molecular design of organic and inorganic nanostructured materials to be used as membranes. Separation of small molecules having similar size and physical properties is becoming of growing importance. On this basis, the development of simple and durable membrane-based processes for these separations is desirable. In this work, the application of quantum and molecular mechanics calculations on silica nanotubule, modified with specific silanes, are presented. In particular, interaction and adsorption energies for several gas molecules on modified silica ring, calculated at Hartree-Fock (HF) and B3LYP level, are shown. Hence, the selectivity of this anchored group respect CO, N2, O2 and H2 is predicted. These theoretical results show that the modified silica ring adsorbs CO, N2 and O2 molecules much more than H2, whereas the N2 and O2 adsorption energies are almost the same and similar to the corresponding C-LTA zeolite adsorption energies. In particular, quantum mechanics and molecular dynamics methodologies can be used in the interpretation of the basic interactions and effects of anchored silanes in a silica nano ring, as model of nanotubule border. (literal)
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