posted on 2017-05-11, 19:37authored byValentina Migliorati, Alessandra Serva, Filippo Maria Terenzio, Paola D’Angelo
New
sets of Lennard-Jones and Buckingham potentials have been developed
to be used in classical molecular dynamics simulations of Ln3+-containing systems for the whole lanthanoid series. The force-field
parameters have been refined by directly comparing the hydration structure
obtained from the simulations with the extended X-ray absorption fine
structure (EXAFS) experimental data, in order to reproduce Ln3+-water EXAFS experimentally inferred mean distances. Analysis
of the simulation results has shown that both Lennard-Jones and Buckingham
potentials are able to properly describe the radial distribution of
water molecules around the Ln3+ ions, the smooth decrease
of the hydration number along the lanthanoid series, as well as the
geometry of the first-shell hydration complex formed by Ln3+ ions in water. The newly optimized interaction potential parameters
can be used in conjunction with force fields available in the literature
to investigate the solvation properties of Ln3+ ions in
different disordered systems.