A first principles investigation of water dipole moment in a defective continuous hydrogen bond network.
J Chem Phys
; 130(2): 024502, 2009 Jan 14.
Article
em En
| MEDLINE
| ID: mdl-19154033
ABSTRACT
First principles molecular dynamics simulations of an aqueous solution salt system at finite concentration containing both Na(+) and Cl(-) ions show that a change in the distribution of the molecular dipole moment of H(2)O monomers appears when ions are present in solution. Simulations suggest a lowering of the dipole moments of the water molecules in the solvation shells of Na(+) and Cl(-) as compared to the pure water case, while the dipoles of the rest of the molecules are hardly affected. However, finer analysis in terms of the Wannier centers distribution suggests a change in the electronic structure of the water molecules even in the bulk. Also a change of the H-bond network arrangement was found and correlation between dipole and MOH parameter evidences such subtle effects, suggesting a lowering of tetrahedral order in salty solutions. All these changes can be related to observable quantities such as the infrared spectra thus allowing for a rationalization of the experimental outcome on neutral aqueous solutions.
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MEDLINE
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Simulação por Computador
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Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
Japão