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A molecular simulation study of Cs-Cl and Cs-F ion pairs in hydrothermal fluids

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Abstract

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 (log10KA(m)) under a wide range of temperature (i.e. 298–1273 K) and fluid density (i.e. 0.1–1.0 g/cm3) 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/cm3) 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.

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Acknowledgements

This study was supported by the National Natural Science Foundation of China (Nos 92062213, 91855209, 42125202 and 41872041). We acknowledge the financial support from the State Key Laboratory for Mineral Deposits Research at Nanjing University. We are grateful to the High Performance Computing Center (HPCC) of Nanjing University for doing the numerical calculations in this paper on its blade cluster system.

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Authors and Affiliations

  1. State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, 210023, Jiangsu, China

    Xi Zhang, Xiandong Liu, Tianhua Wang, Xiancai Lu & Rucheng Wang

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  1. Xi Zhang
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  3. Tianhua Wang
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Zhang, X., Liu, X., Wang, T. et al. A molecular simulation study of Cs-Cl and Cs-F ion pairs in hydrothermal fluids. Acta Geochim 41, 325–334 (2022). https://doi.org/10.1007/s11631-022-00527-0

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