Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-halide Salts and Their Mixtures in Water and in Hydrochloric Acid

0376870 - ÚCHP 2013 RIV US eng J - Článek v odborném periodiku
Moučka, F. - Lísal, Martin - Smith, W. R.
Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-halide Salts and Their Mixtures in Water and in Hydrochloric Acid.
Journal of Physical Chemistry B. Roč. 116, č. 18 (2012), s. 5468-5478. ISSN 1520-6106. E-ISSN 1520-5207
Grant CEP: GA ČR GA203/08/0094; GA MŠMT LH12020
Grant ostatní: NSERC(CA) OGP1041; EC(XE) COST TD0802
Výzkumný záměr: CEZ:AV0Z40720504
Klíčová slova: molecular simulations * electrolyte hydrates * oemc simulations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.607, rok: 2012

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.
Trvalý link: http://hdl.handle.net/11104/0006974