The long-accepted view of copper deposit formation is that the metals are transported in an aqueous liquid. However, there is increasing evidence that aqueous vapors and low-density supercritical fluids play an important, perhaps even dominant, role in metal transport. Experimental data suggests that the solubility of CuCl in these high-temperature vapors is controlled by the formation of hydrated clusters of the form CuCl(H2O)n, where the average number of water molecules in the cluster increases with increasing pressure. However, the nature of these clusters is difficult to probe experimentally. We have formed first principles Monte Carlo simulations to explore whether we find a distribution of cluster sizes or one dominant cluster, how the water bonds with the CuCl, the extent of hydrogen bonding, and how these properties change with pressure and/or temperature.

First principles Monte Carlo simulations of aqueous CuCl vapors at high temperature

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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