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Title: First-principles prediction of salt solubility and activity in water
Plain: How much table salt dissolves in water, and how strongly the dissolved ions interact, are basic measured numbers. Computer models of salt water still fail to reproduce them without being fitted to them.
Precise: For NaCl in water at 298 K and ambient pressure, compute from a molecular model not fitted to these data the solubility (measured about 6.15 mol/kg) and the mean ionic activity coefficient $\gamma_{+-}(m)$ from 0.1 mol/kg to saturation within 5 percent, including the chemical potential of the crystal. An answer is a model and free-energy method meeting these targets that transfers to LiCl, KCl and CaCl2 without refitting.
Settled by: Free-energy calculations with ab initio-quality or many-body polarizable potentials compared with tabulated activity and solubility data.
Kind: well-posed
Answer type: value
References: (empty)
Literature status: open
Status note: (empty)
Posed since: (empty)