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A molecular simulation study of Cs-Cl and Cs-F ion pairs in hydrothermal fluids
Ist Teil von
Acta geochimica, 2022-06, Vol.41 (3), p.325-334
Ort / Verlag
Heidelberg: Science Press
Erscheinungsjahr
2022
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Magmatic-hydrothermal processes play an important role in the transport, enrichment, and mineralization of cesium. In this study, classical molecular dynamics simulations were performed to investigate the properties of Cs-Cl and Cs-F ion pairs in hydrothermal fluids. The association constants (log
10
K
A
(m)) under a wide range of temperature (i.e. 298–1273 K) and fluid density (i.e. 0.1–1.0 g/cm
3
) were derived from the potential of mean force (PMF) curves. The results indicate that Cs-Cl and Cs-F ion pairs have similar stabilities. This is different from other alkali metal cations (e.g., Li
+
, Na
+
, and K
+
), which prefer binding with F over Cl. The stabilities of Cs-Cl and Cs-F ion pairs increase with increasing temperature (except for the fluid density ≤ 0.1 g/cm
3
) or decreasing fluid density, which is similar to other alkali halide ion pairs. Comparisons among the stabilities of Cs-Cl/F and other alkali halide ion pairs indicate that the Li–F ion pair has the highest stability in hydrothermal fluids.