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: | Yuan Mei, Weihua Liu, A. A. Migdiov, Joël Brugger, A. E. Williams-Jones |
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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 |
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