Počet záznamů: 1
A Molecular Based Osmotic Ensemble Monte Carlo Simulation Method for Free Energy Solvation Curves and theDirect Calculation of Aqueous Electrolyte Solubility
- 1.0360771 - ÚCHP 2012 RU eng C - Konferenční příspěvek (zahraniční konf.)
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]
Výzkumný záměr: CEZ:AV0Z40720504
Klíčová slova: general methodology * osmotic ensemble monte carlo * water molecules
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
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.
Trvalý link: http://hdl.handle.net/11104/0198242
Počet záznamů: 1