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- W2335267487 endingPage "531" @default.
- W2335267487 startingPage "519" @default.
- W2335267487 abstract "We explore the deconvolution of water–nitrate correlations by the first-order difference approach involving neutron diffraction of heavy- and null-aqueous solutions of KNO3 under 14N/15N and natON/18ON substitutions to achieve a full characterization of the first water coordination around the nitrate ion. For that purpose we performed isobaric–isothermal simulations of 3.5 m KNO3 aqueous solutions at ambient conditions to generate the relevant radial distribution functions required in the analysis (a) to identify the individual partial contributions to the total neutron-weighted distribution function, (b) to isolate and assess the contribution of NO3–···K+ pair formation, (c) to test the accuracy of the neutron diffraction with isotope substitution based coordination calculations and X-ray diffraction based assumptions, and (d) to describe the water coordination around both the nitrogen and oxygen sites of the nitrate ion." @default.
- W2335267487 created "2016-06-24" @default.
- W2335267487 creator A5012095637 @default.
- W2335267487 creator A5076551501 @default.
- W2335267487 date "2014-12-30" @default.
- W2335267487 modified "2023-10-17" @default.
- W2335267487 title "NO<sub>3</sub><sup>–</sup> Coordination in Aqueous Solutions by <sup>15</sup>N/<sup>14</sup>N and <sup>18</sup>O/<sup>nat</sup>O Isotopic Substitution: What Can We Learn from Molecular Simulation?" @default.
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- W2335267487 doi "https://doi.org/10.1021/jp510355u" @default.