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 - Journal Article
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
R&D Projects: GA ČR GA203/08/0094; GA MŠMT LH12020
Grant - others:NSERC(CA) OGP1041; EC(XE) COST TD0802
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular simulations * electrolyte hydrates * oemc simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.607, year: 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.
Permanent Link: http://hdl.handle.net/11104/0006974