Translational versus rotational energy flow in water solvation dynamics
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10.1016/j.cplett.2017.02.064
Inclou dades d'ús des de 2022
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hdl:2117/107837
Tipus de documentArticle
Data publicació2017-09-01
Condicions d'accésAccés obert
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Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
Abstract
Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of this asymmetry is examined here via a novel energy flux theoretical approach coupled to geometric probes. The results identify the effect as arising from the translational motions of the solute-hydrating water molecules rather than their rotational/librational motions, even though the latter are more rapid and dominate the energy flow.
CitacióRey, R., Hynes, J. Translational versus rotational energy flow in water solvation dynamics. "Chemical physics letters", 1 Setembre 2017, vol. 683, p. 483-487.
ISSN0009-2614
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