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Solvation of a salt molecule

Background :

The solvation (dissolving process) of a salt molecule is not instantaneous, and not all different kinds of salt molecules can be dissolved.

When a salt molecule starts to dissolve in water, it first dissociates. This means that a salt molecule is split by the water molecules into its two ions (the Wasser program can only simulate salts consisting of cations from the alkali group (I) and anions from the halide group (VII)). After dissociation of the salt into ions, each ion is hydrated -- surrounded by a shell of water molecules.

System settings : Start with the NVT ensemble, fix the temperature at 298 K and the density at . Try to insert a salt molecule at an appropriate site. (If this does not work, lower the density to about and without waiting for the system to equilibrate, insert a salt molecule. After insertion, restart the simulation and slowly raise the density to again.)

Questions :



next up previous
Next: Vary the number Up: Simulations with the Previous: Hydrophobic hydration in