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

<table class="figure-group"><tr class="fig-image" id="a"><td><object data="https://static.hindawi.com/articles/geofluids/volume-2018/4279124/figures/4279124.fig.004a.svgz" name="4279124.fig.004a" type="image/svg+xml"></object></td></tr><tr class="fig-caption"><td><b>(a) </b>RDF of H (in all water) and O (in all water)</td></tr><tr class="fig-image" id="b"><td><object data="https://static.hindawi.com/articles/geofluids/volume-2018/4279124/figures/4279124.fig.004b.svgz" name="4279124.fig.004b" type="image/svg+xml"></object></td></tr><tr class="fig-caption"><td><b>(b) </b>RDF of H (in binding water) and O (in solvent water)</td></tr></table>

<div>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(H<sub>2</sub>O)]<sup>0</sup> cluster with O in the solvent water (excluding the water molecule in the [CuCl(H<sub>2</sub>O)]<sup>0</sup> cluster).</div>

Geofluids

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Figure 4

Figure 4: CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations 