TY - JOUR
T1 - Model extended X-ray absorption fine structure (EXAFS) spectra from molecular dynamics data for Ca2+ and Al3+ aqueous solutions
AU - Spångberg, Daniel
AU - Hermansson, Kersti
AU - Lindqvist-Reis, Patric
AU - Jalilehvand, Farideh
AU - Sandström, Magnus
AU - Persson, Ingmar
PY - 2000
Y1 - 2000
N2 - 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.
AB - 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.
UR - https://res.slu.se/id/publ/95562
U2 - 10.1021/jp000247i
DO - 10.1021/jp000247i
M3 - Journal article
SN - 1089-5647
VL - 104
SP - 10467
EP - 10472
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
IS - 45
ER -