Simulation from “Molecular Dynamics Investigation of Solution Structure between NaCl and Quartz Crystals”, M.B. Webb, S.H. Garofalini, and G.W. Scherer, J. Phys. Chem. C (2011) http://dx.doi.org/10.1021/jp204093c
Initial configuration of a 7 m quartz-solution sodium chloride system. Solution in front of and behind the NaCl crystal in the x direction has been removed so that the crystal can be seen clearly. Oxygen atoms are red, silicon are yellow, hydrogen are white, sodium are blue, and chlorine are teal. The dashed area represents the gap area of interest and the shaded region indicates the immobile quartz atoms.
Snapshot was created using VMD.
Simulations from “Use of a Dissociative Potential to Simulate Hydration of Na+ and Cl- ions”, M.B. Webb, S. H. Garofalini, and G. W. Scherer, J. Phys. Chem. B, 113 (2009) 9886–9893
(Left) Minimum energy structures for Na(H2O)n+ for n = 1-6. In panels a-f, the structures on the right are those determined in this work and those on the left are literature minimum energy structures (Ramaniah et al. (a-e) and Hashimoto and Morokuma (f)).
(Right) Minimum energy structures for Cl(H2O)n- for n = 1-5. In panels a-e, the structures on the right are those determined in this work and those on the left are literature minimum energy structures (Tobias et al.27 (a-d) and Lee et al.23 (e)).