Molecular-Level Simulation of Solubility and Speciation in Aqueous Electrolytes

0372297 - ÚCHP 2012 AT eng C - Conference Paper (international conference)
Jirsák, Jan - Škvor, J. - Moučka, F. - Smith, W.R. - Nezbeda, Ivo
Molecular-Level Simulation of Solubility and Speciation in Aqueous Electrolytes.
Abstract Volume. -: -, 2010, s. 91. ISBN N.
[International Symposium on Solubility Phenomena & Related Equilibrium Processes /14./. Leoben (AT), 25.07.2010-30.07.2010]
R&D Projects: GA AV ČR IAA400720802
Grant - others:NSERC(CA) OGP1041
Institutional research plan: CEZ:AV0Z40720504
Keywords : electrolytes * water * copper-chlorine cycle
Subject RIV: CF - Physical ; Theoretical Chemistry

A molecular-level methodology is presented for predicting the solubility and speciation of electrolytes in aqueous solutions. The proposed approach utilizes the Monte Carlo simulation involving a combination of the osmotic ensemble (to model solid-liquid equilibrium), reaction ensemble (to model speciation), and expanded ensemble (to enhance convergence). The simulation converges to the value of solubility directly, without the need to evaluate chemical potentials at several compositions. Besides temperature and pressure, only the solid-phase chemical potential and ideal-gas equilibrium constants are required as the input provided that intermolecular potential-energy functions are known. We use a standard interaction potential for water (SPC/E), and model the ionic species as rigid conformers consisting of Lennard-Jones sites and embedded point charges.
Permanent Link: http://hdl.handle.net/11104/0205649