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)...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2018-01-01
|
| Series: | Geofluids |
| Online Access: | http://dx.doi.org/10.1155/2018/4279124 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|