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

Table 2

Number of H₂O molecules and H-bonds from MD simulations for different density and water fugacity at 350°C.

density			n(H2O) within 5 Å of CuCl^0	Total H-bonds	n(H2O) in H-bonds; cluster	Total H-bonds; per water molecule
0.02	53	1.724	2.72	4.78	2.58	0.09
0.025	59	1.769	2.59	4.62	2.24	0.08
0.03	65	1.813	3.83	7.85	4.11	0.14
0.04	75	1.875	3.99	8.35	4.38	0.15
0.06	94	1.973	3.65	9.77	3.36	0.18
0.08	105	2.021	4.04	12.91	3.69	0.23
0.09	112	2.049	4.08	13.57	4.14	0.25