Artículo
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
Autor/es | Caralampio Mínguez, Daniel Zein
Reeves, Benjamin Beccia, Maria R. Martínez Fernández, José Manuel Rodríguez Pappalardo, Fátima den Auwer, Christophe Sánchez Marcos, Enrique |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2019 |
Fecha de depósito | 2023-02-13 |
Publicado en |
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Resumen | Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in seawater of its (Formula presented.) Co radioactive isotope which appeared in the Japan sea as a consequence ... Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in seawater of its (Formula presented.) Co radioactive isotope which appeared in the Japan sea as a consequence of the Fukushima-Daichii nuclear power plant accident. Experimental EXAFS and XANES spectra of a dilute Co(II) aqueous solution have been recorded and structural data derived from their analysis. Based on QM calculations, an ab-initio intermolecular potential has been generated for the Co(II)–H (Formula presented.) O interaction using the hydrated ion model that uses a polarisable and flexible solvent description through the MCDHO2 model. Classical molecular dynamics simulations of Co(II) in water have been performed and X-ray Absorption spectra have been simulated and compared with the experimental ones. Energetic, structural, dynamical and spectroscopical properties of the cobalt cation in solution have been computed and compared with previous experimental and theoretical data. These comparisons have assessed the good performance of the developed intermolecular potential. |
Agencias financiadoras | Ministerio de Ciencia, Innovación y Universidades (MICINN). España |
Identificador del proyecto | PGC2018-099366-B-I00 |
Cita | Caralampio Mínguez, D.Z., Reeves, B., Beccia, M.R., Martínez Fernández, J.M., Rodríguez Pappalardo, F., den Auwer, C. y Sánchez Marcos, E. (2019). Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy. Molecular Physics, 117 (22), 3320-3328. https://doi.org/10.1080/00268976.2019.1650209. |
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Revisiting the Cobalt.pdf | 904.0Kb | [PDF] | Ver/ | |