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- W2613985600 abstract "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." @default.
- W2613985600 created "2017-05-19" @default.
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- W2613985600 date "2017-05-11" @default.
- W2613985600 modified "2023-10-14" @default.
- W2613985600 title "Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water" @default.
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- W2613985600 doi "https://doi.org/10.1021/acs.inorgchem.7b00207" @default.
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