http://www.cnr.it/ontology/cnr/individuo/prodotto/ID181315
Are there immobilized water molecules around hydrophobic groups ? Aqueous solvation of methanol from first principles (Articolo in rivista)
- Type
- Label
- Are there immobilized water molecules around hydrophobic groups ? Aqueous solvation of methanol from first principles (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1021/jp9044447 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pier Luigi Silvestrelli (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Dipartimento di Fisica \"G. Galilei'',
Universita' di Padova, via Marzolo 8, I-35131 Padova, Italy
and DEMOCRITOS National Simulation Center, Trieste, Italy (literal)
- Titolo
- Are there immobilized water molecules around hydrophobic groups ? Aqueous solvation of methanol from first principles (literal)
- Abstract
- Structural, dynamical, bonding, and electronic
properties of water molecules around a soluted methanol molecule
are studied from first principles.
The results are compatible with experiments and qualitatively
support the conclusions of recent classical Molecular Dynamics simulations
concerning the controversial issue on
the presence of ``immobilized'' water molecules around
hydrophobic groups:
the hydrophobic solute slightly reduces
the mobility of many surrounding water molecules rather than immobilizing
just the few ones which are closest to the methyl group.
By generating maximally-localized Wannier functions, a detailed
description of the polarization effects in both solute and solvent molecules
is obtained, which better elucidates the solvation process. (literal)
- Autore CNR
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
