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physics.chem-ph2000
The hydration number of Na+ in liquid water
Susan B. Rempe, Lawrence R. Pratt
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 boun…
physics.chem-ph2000
The Hydration Number of Li+ in Liquid Water
Susan B. Rempe, Lawrence R. Pratt, Gerhard Hummer +3
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be…