CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations
We investigated the hydration of the CuCl0 complex in HCl-bearing water vapor at 350°C and a vapor-like fluid density between 0.02 and 0.09 g/cm3 using ab initio molecular dynamics (MD) simulations. The simulations reveal that one water molecule is strongly bonded to Cu(I) (first coordination shell)...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi-Wiley
2018-01-01
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| Series: | Geofluids |
| Online Access: | http://dx.doi.org/10.1155/2018/4279124 |