Megyes, Tuende and Balint, Szaboles and Peter, Emanuel and Grosz, Tamas and Bako, Imre and Krienke, Hartmut and Bellissent-Funel, Marie-Claire (2009) Solution Structure of NaNO3 in Water: Diffraction and Molecular Dynamics Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (13). pp. 4054-4064. ISSN 1520-6106,
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The structure of a series of aqueous sodium nitrate solutions (1.9-7.6 M) was studied using a combination of experimental and theoretical methods. The results obtained from diffraction (X-ray, neutron) and molecular dynamics simulation have been compared and the capabilities and limitations of the methods in describing solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in description of hydration spheres of the sodium ion but do not yield detailed structural information on the anion's hydration structure. Molecular dynamics simulations proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions, ion pair formation, and bulk structure of solutions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | X-RAY-DIFFRACTION; CONCENTRATED AQUEOUS-SOLUTIONS; MONTE-CARLO-SIMULATION; AB-INITIO; NEUTRON-DIFFRACTION; NITRATE ANION; AIR/WATER INTERFACE; HYDRATION STRUCTURE; SODIUM-CHLORIDE; IONIC-SOLUTIONS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Sep 2020 07:00 |
| Last Modified: | 18 Sep 2020 07:00 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29133 |
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