Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions

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Hydrogen bond (HB) connectivity in aqueous electrolyte solutions at ambient and supercritical conditions has been investigated by molecular dynamics techniques. Alkali metal and halides with different sizes have been considered. Modifications in the water HB architecture are more noticeable in the f...

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Autor principal: Guàrdia, E.
Otros Autores: Laria, D., Martí, J.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: American Chemical Society 2006
Acceso en línea:Registro en Scopus
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100 1 |a Guàrdia, E. 
245 1 0 |a Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions 
260 |b American Chemical Society  |c 2006 
270 1 0 |m Guàrdia, E.; Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, B4-B5 Campus Nord UPC, 08034 Barcelona, Catalonia, Spain; email: elvira.guardia@upc.edu 
506 |2 openaire  |e Política editorial 
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520 3 |a Hydrogen bond (HB) connectivity in aqueous electrolyte solutions at ambient and supercritical conditions has been investigated by molecular dynamics techniques. Alkali metal and halides with different sizes have been considered. Modifications in the water HB architecture are more noticeable in the first ionic solvation shells and do not persist beyond the second shells. The coordination pattern is established between partners located in the first and second solvation shells. High-temperature results show dramatic reductions in the coordination number of water; at liquidlike densities the number of HBs is close to 2, while in steamlike environments water monomers are predominant. The addition of ions does not bring important modifications in the original HB structure for pure water. From the dynamical side, the lifetime of HBs shows minor modifications due to the simultaneous competing effects from a weaker HB structure combined with a slower reorientational dynamics of water induced by the Coulomb coupling with solute. At supercritical conditions, the overall dynamics of HB is roughly 1 order of magnitude faster than that at ambient conditions, regardless of the particular density considered. © 2006 American Chemical Society.  |l eng 
593 |a Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, B4-B5 Campus Nord UPC, 08034 Barcelona, Catalonia, Spain 
593 |a Unidad Actividad Química, Comisión Nacional de Energía Atómica, Av. del Libertador 8250, 1429 Buenos Aires, Argentina 
593 |a Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Pabellón II, 1428 Buenos Aires, Argentina 
690 1 0 |a ELECTROLYTES 
690 1 0 |a IONIC STRENGTH 
690 1 0 |a MOLECULAR DYNAMICS 
690 1 0 |a MOLECULAR ORIENTATION 
690 1 0 |a MONOMERS 
690 1 0 |a COORDINATION NUMBER 
690 1 0 |a COULOMB COUPLING 
690 1 0 |a IONIC SOLVATION 
690 1 0 |a REORIENTATIONAL DYNAMICS 
690 1 0 |a HYDROGEN BONDS 
700 1 |a Laria, D. 
700 1 |a Martí, J. 
773 0 |d American Chemical Society, 2006  |g v. 110  |h pp. 6332-6338  |k n. 12  |p J Phys Chem B  |x 15206106  |w (AR-BaUEN)CENRE-5879  |t Journal of Physical Chemistry B 
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