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Model extended X-ray absorption fine structure (EXAFS) spectra from molecular dynamics data for Ca2+ and Al3+ aqueous solutions
KTH, Superseded Departments, Biotechnology.
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2000 (English)In: Journal of Physical Chemistry B, ISSN 1089-5647, Vol. 104, no 45, 10467-10472 p.Article in journal (Refereed) Published
Abstract [en]

Theoretical extended X-ray absorption fine structure (EXAFS) spectra have been computed from molecular dynamics (MD) simulation data. Based on MD-generated molecular geometries, EXAFS spectra were generated with the FEFF6 program, commonly used in the analysis of experimental EXAFS spectra. The effects of multiple scattering and second-shell neighbors on the theoretical spectra were evaluated for CaCl2(aq) and AlCl3(aq), i.e., for two solutions with very different cation hydration structures. The effects are significantly larger for the more structured Al3+ solution, The theoretical Ca2+(aq) spectra are compared with new experimental EXAFS data.

Place, publisher, year, edition, pages
2000. Vol. 104, no 45, 10467-10472 p.
Keyword [en]
supercritical water, ab-initio, hydration, simulations, ion, diffraction, potentials
Identifiers
URN: urn:nbn:se:kth:diva-20168DOI: 10.1021/jp000247iISI: 000165355800004OAI: oai:DiVA.org:kth-20168DiVA: diva2:338861
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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