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Ab initio molecular dynamics (AIMD) results on a krypton-water liquid solution are presented and compared to recent XAFS results for the radial hydration structure for a Kr atom in liquid water solution. Though these AIMD calculations have important limitations of scale, the comparisons with the liquid solution results are satisfactory and significantly different from the radial distributions extracted...
An ab initio molecular dynamics simulation of a Na + ion in aqueous solution is presented and discussed. The calculation treats a Na + ion and 32 water molecules with periodic boundary conditions on a cubic volume with water density 0.996g/cm 3 and at a temperature of 344+/-24K. Analysis of the last half of the 12ps trajectory shows 4.6 water molecules occupying the inner hydration...
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