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)...

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Bibliographic Details
Main Authors: Yuan Mei, Weihua Liu, A. A. Migdiov, Joël Brugger, A. E. Williams-Jones
Format: Article
Language:English
Published: Hindawi-Wiley 2018-01-01
Series:Geofluids
Online Access:http://dx.doi.org/10.1155/2018/4279124