A Molecular Based Osmotic Ensemble Monte Carlo Simulation Method for Free Energy Solvation Curves and theDirect Calculation of Aqueous Electrolyte Solubility

0360771 - ÚCHP 2012 RU eng C - Conference Paper (international conference)
Smith, W.R. - Moučka, F. - Lísal, Martin
A Molecular Based Osmotic Ensemble Monte Carlo Simulation Method for Free Energy Solvation Curves and theDirect Calculation of Aqueous Electrolyte Solubility.
Book of Abstracts. Saint Petersburg: Saint Petersburg State University, 2011 - (Gotlib, I.; Victorov, A.; Smirnova, N.), s. 27. ISBN 5-85263-061-6.
[European Symposium on Applied Thermodynamics /25./. Saint Petersburg (RU), 24.06.2011-27.06.2011]
Institutional research plan: CEZ:AV0Z40720504
Keywords : general methodology * osmotic ensemble monte carlo * water molecules
Subject RIV: CF - Physical ; Theoretical Chemistry
http://arl-repository.lib.cas.cz/nusl/UCHP-M/cav_un_epca-0360771_01.pdf

We present a general methodology for Osmotic Ensemble Monte Carlo (OEMC) simulations for calculating free energy solvation curves and solubility of aqueous electrolytes, and apply it to alkali halides. The method performs simulations at a fixed number of water molecules, pressure, temperature and specified overall electrolyte chemical potential.
Permanent Link: http://hdl.handle.net/11104/0198242