Effective potential for water-ion interactions in prenucleation embryos

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Abstract
The energies of prenucleation embryos containing one to four water molecules and an ion were calculated using molecular dynamics. Previously proposed potentials give at best qualitative agreement with experiment. The energy of the embryo depends strongly on the ionic radius and the distance of the negative partial charge from the oxygen atom. By varying these two quantities, an effective potential was developed that gives excellent agreement with experiment. This potential is correct for both the ion‐water and water‐water interactions in the embryo.