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Hydration of Molecular Anions with Oxygen Sites – a Monte Carlo Study
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Hartmut Krienke
Published/Copyright:
May 26, 2008
Abstract
Equilibrium properties of molecular model water (in pure phase and in electrolyte solutions) are calculated with the help of spatial pair correlation functions, starting from classical molecular pair interactions. Simulations were performed for a new simple water model derived from combined quantum-mechanical and statistical calculations in a SCF/SSOZ scheme.
Ion hydration of molecular anions with oxygen sites such as nitrate and perchlorate ions is of special interest when compared with hydration structures of spherical atomic anions like the halide ions. The water structure around the different solutes, and their influence on solution properties, is discussed.
Published Online: 2008-5-26
Published in Print: 2004-6-1
© 2004 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- Preface
- Hofmeister Ion Effects on the Phase Diagrams of Water-Propylene Glycol Propyl Ethers
- Ab Initio Quantum Chemical and Molecular Dynamics Simulation Study of Lithium Iodide in Acetonitrile
- The Liquid Structure of Various Nitriles and N,N-Dimethylformamide Studied by the X-Ray Diffraction Method Using a CCD Detector
- Single Ionic Volumes in Acetonitrile–Organic Cosolvent Mixtures at 298.15 K
- Brownian Simulations Contribution to the Study of Ionic Dynamics in Aqueous Solutions
- Effects of Polarization on the Extents and Kinetics of Adsorption of Ionic and Neutral Aromatic Heterocyclics Exhibiting Orientation Transitions at a Porous C Electrode
- Reliable Thermodynamic Properties of Electrolyte Solutions – A Survey of Existing Data Sources
- Hydration of Molecular Anions with Oxygen Sites – a Monte Carlo Study
