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Artículo

A quantum molecular dynamics study of aqueous solvation dynamics

Videla, Pablo ErnestoIcon ; Rossky, Peter J.; Laria, Daniel HectorIcon
Fecha de publicación: 23/10/2013
Editorial: American Institute Of Physics
Revista: Journal Of Chemical Physics
ISSN: 0021-9606
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Físico-Química, Ciencia de los Polímeros, Electroquímica

Resumen

Ring polymer molecular dynamics experiments have been carried out to examine effects derived from nuclear quantum fluctuations at ambient conditions on equilibrium and non-equilibrium dynamical characteristics of charge solvation by a popular simple, rigid, water model, SPC/E , and for a more recent, and flexible, q-TIP4P/F model, to examine the generality of conclusions. In particular, we have recorded the relaxation of the solvent energy gap following instantaneous, ±e charge jumps in an initially uncharged Lennard-Jones-like solute. In both charge cases, quantum effects are reflected in sharper decays at the initial stages of the relaxation, which produce up to a ∼20% reduction in the characteristic timescales describing the solvation processes. For anionic solvation, the magnitude of polarization fluctuations controlling the extent of the water proton localization in the first solvation shell is somewhat more marked than for cations, bringing the quantum solvation process closer to the classical case. Effects on the solvation response from the explicit incorporation of flexibility in the water Hamiltonian are also examined. Predictions from linear response theories for the overall relaxation profile and for the corresponding characteristic timescales are reasonably accurate for the solvation of cations, whereas we find that they are much less satisfactory for the anionic case.
Palabras clave: Path Integrals , Dinamica de Solvatacion , Efectos Cuanticos en Liquids
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/8021
URL: http://dx.doi.org/10.1063/1.4826347
URL: http://scitation.aip.org/content/aip/journal/jcp/139/16/10.1063/1.4826347
Colecciones
Articulos(INQUIMAE)
Articulos de INST.D/QUIM FIS D/L MATERIALES MEDIOAMB Y ENERGIA
Citación
Videla, Pablo Ernesto; Rossky, Peter J.; Laria, Daniel Hector; A quantum molecular dynamics study of aqueous solvation dynamics; American Institute Of Physics; Journal Of Chemical Physics; 139; 16; 23-10-2013; 164506-164506
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