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.008a.svgz" name="4279124.fig.008a" type="image/svg+xml"></object></td></tr><tr class="fig-caption"><td><b>(a) </b>Number of total H-bonds</td></tr><tr class="fig-image" id="b"><td><object data="https://static.hindawi.com/articles/geofluids/volume-2018/4279124/figures/4279124.fig.008b.svgz" name="4279124.fig.008b" type="image/svg+xml"></object></td></tr><tr class="fig-caption"><td><b>(b) </b>Number of water molecules surrounding CuCl(H2O) cluster linked by H-bond</td></tr></table>

<div>Running average for the total number of H-bonds (a) and number of water molecules surrounding the [CuCl(H<sub>2</sub>O)]<sup>0</sup> cluster linked by H-bonds (b) at different density.</div>

Geofluids

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Figure 8

Figure 8: CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations 