Structural modifications of the Zn(2+) hydration properties under high pressure (up to 2.85 GPa) have been investigated by Molecular Dynamics (MD) simulations and the first shell structural results have been experimentally validated by X-ray Absorption spectroscopy. The first shell hydration complex of the Zn(2+) ion retains an octahedral symmetry with a shortening of the Zn-O distance up to 0.04 angstrom and an increase of the thermal motion. The structural transformations occurring to water with increasing density are also investigated by MD simulations; the effect of pressure is to increase the number of interstitial water molecules, while the tetrahedral first shell cluster is only slightly distorted in the high-density conditions.
Ion hydration in high-density water / Migliorati, Valentina; G., Chillemi; G., Mancini; Zitolo, Andrea; S., Tatoli; A., Filipponi; D'Angelo, Paola. - In: JOURNAL OF PHYSICS. CONFERENCE SERIES. - ISSN 1742-6588. - STAMPA. - 190:(2009), pp. 012057-012057. (Intervento presentato al convegno 14th International Conference on X-Ray Absorption Fine Structure (XAFS14) tenutosi a Camerino, ITALY nel JUL 26-31, 2009) [10.1088/1742-6596/190/1/012057].
Ion hydration in high-density water
MIGLIORATI, VALENTINA;ZITOLO, ANDREA;D'ANGELO, Paola
2009
Abstract
Structural modifications of the Zn(2+) hydration properties under high pressure (up to 2.85 GPa) have been investigated by Molecular Dynamics (MD) simulations and the first shell structural results have been experimentally validated by X-ray Absorption spectroscopy. The first shell hydration complex of the Zn(2+) ion retains an octahedral symmetry with a shortening of the Zn-O distance up to 0.04 angstrom and an increase of the thermal motion. The structural transformations occurring to water with increasing density are also investigated by MD simulations; the effect of pressure is to increase the number of interstitial water molecules, while the tetrahedral first shell cluster is only slightly distorted in the high-density conditions.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
