Research Article
CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations
Table 1
Simulation details for a model at 350°C with 1 Cu, 1 Cl, and 55 H2O in the box, and the geometry of the first-shell CuCl(H2O) complex.
| Density
| Pressure
(bar) | Box size
(Å) | Simulation time
(ps) |
(Å) |
(Å) | |
| | 0.02 | 60 | 43.494 | 53.1 | 2.05(7) | 1.92(11) | 162(11) | | 0.025 | 63 | 40.378 | 57.8 | 2.06(7) | 1.92(9) | 166(8) | | 0.03 | 75 | 37.996 | 56.1 | 2.07(7) | 1.92(9) | 165(8) | | 0.04 | 90 | 34.521 | 58.0 | 2.05(6) | 1.91(8) | 165(9) | | 0.06 | 120 | 30.157 | 57.3 | 2.07(6) | 1.93(8) | 165(9) | | 0.08 | 140 | 27.400 | 57.2 | 2.05(7) | 1.91(9) | 166(8) | | 0.09 | 153 | 26.248 | 58.0 | 2.06(7) | 1.92(10) | 165(7) |
|
|
Density of water (Cu, Cl not included). |
