Geofluids / 2018 / Article / Fig 4

Research Article

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

Figure 4

H-O radial distribution function (RDF, solid lines, left axes) and the coordination number (CN, dashed lines, right axes) versus the H-O distance. (a) shows the RDF of all H with all O atoms in the simulation; (b) shows the RDF of H in the [CuCl(H2O)]0 cluster with O in the solvent water (excluding the water molecule in the [CuCl(H2O)]0 cluster).
(a) RDF of H (in all water) and O (in all water)
(b) RDF of H (in binding water) and O (in solvent water)

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