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Chemicals, plastics and rubber industries

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Dynamics of a highly charged ion in aqueous solutions: MD simulations of dilute CrCl3 aqueous solutions using interaction potentials based on the hydrated ion concept

Article Abstract:

Molecular dynamics experiments were conducted to describe the dynamic properties of ionic aqueous solutions containing trivalent cation. The hydrated ion approach was used in examining the dilute aqueous solutions of Cr3+, [Cr(H2O)6]3+. The role of the counterion with and without chloride anions was simulated. A series of extended X-ray absorption fine structure measurement was performed. The findings demonstrate the effectiveness of the hydrated ion approach in determining the dynamic properties of the samples. These include hydration energy and ion-water radial distribution function.

Author: Martinez, Jose M., Refson, Keith, Marcos, Enrique Sanchez, Diaz-Moreno, Sofia, Pappalardo, Rafael R., Munoz-Paez, Adela
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
Molecular dynamics, Extended X-ray absorption fine structure, Ionic solutions, Chromium compounds

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Geometry and hydration structure of Pt(II) square planar complexes Pt(H2O4)4(super 2+) and PtCl4(super 2-) as studied by X-ray absorption spectroscopies and quantum-mechanical computations

Article Abstract:

The geometrical structure of the tetraaquo and tetrachlor Pt(II) complexes in aqueous solution are studied by means of X-ray absorption spectroscopies combined with quantum mechanical computations. The axial region of square planar complexes in solution does not present a potential which favors restricted borientation of water molecules, so that no coherent contribution to the X-ray absortption spectra is detected either in the EXAFS or in the XANES spectra.

Author: Ayala, Regla, Marcos, Enrique Sanchez, Diaz-Moreno, Sofia, Sole, V. Armando, Munoz-Paez Adela
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
Quantum theory, Quantum mechanics, Platinum compounds, Absorption spectra, Aqueous solution reactions, Chemical properties

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Understanding the hydration structure of square-planar aquaions: The[Pd(H2O)4](super 2+) case

Article Abstract:

Ion solvation of monatomic cations has usually been rationalized on the basis of concentric shell models because of the electrostatic field generated by the metal cation. Results show how water molecules present structural and dynamic properties markedly different from those of the first and second shells.

Author: Martinez, Jose M., Marcos, Enrique Sanchez, Torrico, Francisco, Pappalardo, Rafael R.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Palladium, Water, Electric fields, Structure, Atomic properties

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