Hydration Dynamics of Aqueous Nitrate
نویسندگان
چکیده
منابع مشابه
Hydration dynamics of aqueous nitrate.
Aqueous nitrate, NO3(-)(aq), was studied by 2D-IR, UV-IR, and UV-UV time-resolved spectroscopies in combination with molecular dynamics (MD) simulations with the purpose of determining the hydration dynamics around the anion. In water, the D3h symmetry of NO3(-) is broken, and the degeneracy of the asymmetric-stretch modes is lifted. This provides a very sensitive probe of the ion-water interac...
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Nitrate aqueous solutions, Mg(NO(3))(2), Ca(NO(3))(2), Sr(NO(3))(2), and Pb(NO(3))(2), are investigated using Raman spectroscopy and free energy profiles from molecular dynamics (MD) simulations. Analysis of the in-plane deformation, symmetric stretch, and asymmetric stretch vibrational modes of the nitrate ions reveal perturbation caused by the metal cations and hydrating water molecules. Resu...
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Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential ...
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The influence of ion dissolution in water is still controversial. The challenge posed to the existing concept of dissolved ions acting as water structure makers and structure breakers through recent studies calls for more experimental evidence. The temperature-dependent relaxation dynamics of water in bulk and in ionic salt solutions can give an idea about the hydrogen-bonded network and hence ...
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Computer simulation studies of the hydration structure and water exchange dynamics in the first hydration shell for Fe(II) in water are presented. The structure of the hydrated ion is discussed in terms of radial distribution functions, coordination numbers, and angular distributions. The average first-shell hydration structure is a 6-coordinate octahedron, in agreement with experimental result...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2013
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp310090u