Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © The Royal Society of Chemistry 2014
Electronic Supplementary Information to “Modelling the Effects of Salt Solutions on the Hydration of Calcium Ions” Devis Di Tommaso a*, Encarnación Ruiz-Agudo b, Nora H. de Leeuw c, Andrew Putnis d and Christine V. Putnis d
a School
of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, United Kingdom
b Department
of Mineralogy and Petrology, University of Granada, 18071 Granada, Spain
c Department
of Chemistry, University College London, 20 Gordon Street, London WC1 H0AJ, United Kingdom
d Institut
für Mineralogie, University of Münster, 48149 Münster, Germany
*Corresponding author:
[email protected]; Phone: +44 (0)20 7882 6226 1
Table SI.1. The average simulation cell lengths and concentrations for each MX (M = Na, K and Cs; X = F, Cl, Br and I) NPT simulation.
Aqueous NaF solution
Aqueous NaCl solution
Aqueous NaBr solution
Aqueous NaI solution
Aqueous KCl solution
Aqueous CsCl solution
Ca2+ in aqueous solution CaCl2 in aqueous solution CaCl2 in aqueous NaF solution CaCl2 in aqueous NaCl solution
Number of MX units 1 2 4 8 16 1 2 4 8 16 32 1 2 4 8 16 32 1 2 4 8 16 32 1 2 4 8 16 32 1 2 4 8 16 32
2 4 8 2
Number of H2O 998 996 992 984 968 998 996 992 984 968 936 998 996 992 984 968 936 998 996 992 984 968 936 998 996 992 984 968 936 998 996 992 984 968 936 999 997 993 989 981 993
2
Cell length (Å)
Concentration of MX (m)
31.08 31.05 30.98 30.86 30.63 31.10 31.09 31.07 31.04 30.98 30.87 31.11 31.10 31.09 31.08 31.06 31.03 31.12 31.13 31.15 31.19 31.27 31.43 31.11 31.10 31.10 31.10 31.09 31.10 31.11 31.12 31.13 31.15 31.20 31.31 31.05 31.10 31.01 30.98 30.83 31.08
0.06 0.11 0.22 0.45 0.92 0.06 0.11 0.22 0.45 0.92 1.90 0.06 0.11 0.22 0.45 0.92 1.90 0.06 0.11 0.22 0.45 0.92 1.90 0.06 0.11 0.22 0.45 0.92 1.90 0.06 0.11 0.22 0.45 0.92 1.90
0.11 0.22 0.45 0.11
CaCl2 in aqueous KCl solution
CaCl2 in aqueous CsCl solution
4 8 16 32 2 4 8 16 32 2 4 8 16 32
989 981 965 933 993 989 981 965 933 993 989 981 965 933
3
31.07 31.04 30.97 30.87 31.10 31.10 31.09 31.09 31.09 31.12 31.13 31.15 31.20 31.32
0.22 0.45 0.92 1.90 0.11 0.22 0.45 0.92 1.90 0.11 0.22 0.45 0.92 1.90
Figure SI.1. The average number of hydrogen bonds per water molecule in aqueous alkali halide solutions as a function of salt concentration.
4
Figure SI.2. Alkali-halide, alkali-oxygen and halide-oxygen radial distribution function obtained from the aqueous solutions with a salt concentration of 0.92 mol kg-1. 5
