Translational versus rotational energy flow in water solvation dynamics
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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.
CitationRey, R., Hynes, J. Translational versus rotational energy flow in water solvation dynamics. "Chemical physics letters", 1 Setembre 2017, vol. 683, p. 483-487.