Geofluids / 2018 / Article / Fig 7

Research Article

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

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