TY - JOUR
T1 - Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium
AU - Glezakou, Vassiliki Alexandra
AU - Chen, Yongsheng
AU - Fulton, John L.
AU - Schenter, Gregory K.
AU - Dang, Liem X.
PY - 2006/3
Y1 - 2006/3
N2 - We investigate the solvation structure of aqueous potassium ions, using a combination of electronic structure calculations, statistical mechanical simulations with a derived polarizable empirical potential and experimental measurement of the extended X-ray absorption fine structure (EXAFS) spectra. The potassium K-edge (at 3,608 eV) EXAFS spectra were acquired on the bending magnet of sector 20 at the Advanced Photon Source, at ambient conditions and for the concentrations of 1 and 4m KCl. We focus on the coordination distances and the degree of disorder of the first hydration shell as determined by electronic structure calculations, molecular dynamics simulations and experimental measurement. Finally, we characterize the changes of the structure in the first hydration shell with increasing temperature as predicted by molecular simulation.
AB - We investigate the solvation structure of aqueous potassium ions, using a combination of electronic structure calculations, statistical mechanical simulations with a derived polarizable empirical potential and experimental measurement of the extended X-ray absorption fine structure (EXAFS) spectra. The potassium K-edge (at 3,608 eV) EXAFS spectra were acquired on the bending magnet of sector 20 at the Advanced Photon Source, at ambient conditions and for the concentrations of 1 and 4m KCl. We focus on the coordination distances and the degree of disorder of the first hydration shell as determined by electronic structure calculations, molecular dynamics simulations and experimental measurement. Finally, we characterize the changes of the structure in the first hydration shell with increasing temperature as predicted by molecular simulation.
KW - Debye-Waller factor
KW - EXAFS
KW - Electronic structure
UR - http://www.scopus.com/inward/record.url?scp=33644745177&partnerID=8YFLogxK
U2 - 10.1007/s00214-005-0054-4
DO - 10.1007/s00214-005-0054-4
M3 - Article
AN - SCOPUS:33644745177
SN - 1432-881X
VL - 115
SP - 86
EP - 99
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 2-3
ER -