CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations

Figure 7

Hydrogen bonds (red dashed lines) and the sphere of O within 5 Å of Cu (shown by the grey dashed lines) in the simulation for a density of 0.08 g/cm³. (H₂O) within 5 Å of Cu is the hydration number calculated from the RDF and its integral; H-bonds were picked up when the D-H distance was less than 3.5 Å and the D-H-A angle less than 70°; H-bonds_total is the total number of H-bonds in the solution; (H₂O) in an H-bond cluster is the number of water molecules in the [CuCl(H₂O)_n]⁰ cluster linked by H-bonds; the combined (H₂O) value counts all the water molecules within 5 Å of Cu and water molecules beyond 5 Å that are linked by H-bonds.

(a) 6.05 ps; H-bonds_total = 7, (H₂O) within 5 Å of Cu = 2, (H₂O) in H-bond cluster = 3, combined (H₂O) = 3

(b) 16.85 ps; H-bonds_total = 13, (H₂O) within 5 Å of Cu = 5, (H₂O) in H-bond cluster = 5, combined (H₂O) = 8

(c) 19.69 ps; H-bonds_total = 11, (H₂O) within 5 Å of Cu = 4, (H₂O) in H-bond cluster = 4, combined (H₂O) = 4

(d) 23.63 ps; H-bonds_total = 18, (H₂O) within 5 Å of Cu = 2, (H₂O) in H-bond cluster = 8, combined (H₂O) = 8