Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.

@article{Mouka2012MolecularSO,
  title={Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.},
  author={F. Mou{\vc}ka and M. L{\'i}sal and William R. Smith},
  journal={The journal of physical chemistry. B},
  year={2012},
  volume={116 18},
  pages={
          5468-78
        }
}
We extend the osmotic ensemble Monte Carlo (OEMC) molecular simulation method (Moučka et al. J. Phys Chem. B 2011, 115, 7849-7861) for directly calculating the aqueous solubility of electrolytes and for calculating their chemical potentials as functions of concentration to cases involving electrolyte hydrates and mixed electrolytes, including invariant points involving simultaneous precipitation of several solutes. The method utilizes a particular semigrand canonical ensemble, which performs… Expand
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