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dc.contributor.author
Videla, Pablo Ernesto
dc.contributor.author
Rossky, Peter J.
dc.contributor.author
Laria, Daniel Hector
dc.date.available
2016-11-07T14:45:18Z
dc.date.issued
2013-10-23
dc.identifier.citation
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
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/8021
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute Of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Path Integrals
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Dinamica de Solvatacion
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Efectos Cuanticos en Liquids
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A quantum molecular dynamics study of aqueous solvation dynamics
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-10-25T19:27:59Z
dc.journal.volume
139
dc.journal.number
16
dc.journal.pagination
164506-164506
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Videla, Pablo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Universidad de Buenos Aires; Argentina
dc.description.fil
Fil: Rossky, Peter J.. University of Texas at Austin; Estados Unidos
dc.description.fil
Fil: Laria, Daniel Hector. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Universidad de Buenos Aires; Argentina. Comision Nacional de Energia Atomica. Gerencia Quimica. CAC; Argentina
dc.journal.title
Journal Of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/10.1063/1.4826347
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/139/16/10.1063/1.4826347
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