Geofluids / 2018 / Article / Fig 5

Research Article

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

Figure 5

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

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