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Research article2000Peer reviewed

Model extended X-ray absorption fine structure (EXAFS) spectra from molecular dynamics data for Ca2+ and Al3+ aqueous solutions

Spangberg, D; Hermansson, K; Lindqvist-Reis, P; Jalilehvand, F; Sandstrom, M; Persson, I

Abstract

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.

Published in

Journal Of Physical Chemistry B Materials
2000, Volume: 104, number: 45, pages: 10467-10472 Publisher: AMER CHEMICAL SOC

        UKÄ Subject classification

        Inorganic Chemistry
        Physical Chemistry

        Publication identifier

        DOI: https://doi.org/10.1021/jp000247i

        Permanent link to this page (URI)

        https://res.slu.se/id/publ/95562