Change search
ReferencesLink to record
Permanent link

Direct link
Model extended X-ray absorption fine structure (EXAFS) spectra from molecular dynamics data for Ca2+ and Al3+ aqueous solutions
KTH, Superseded Departments, Biotechnology.
Show others and affiliations
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
URN: urn:nbn:se:kth:diva-20168DOI: 10.1021/jp000247iISI: 000165355800004OAI: diva2:338861
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Hermansson, Kersti
By organisation

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 18 hits
ReferencesLink to record
Permanent link

Direct link