Počet záznamů: 1

Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

  1. 1.
    0360756 - UCHP-M 2012 RIV US eng J - Článek v odborném periodiku
    Moučka, F. - Lísal, Martin - Škvor, J. - Jirsák, Jan - Nezbeda, Ivo - Smith, W.R.
    Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl.
    Journal of Physical Chemistry B. Roč. 115, č. 24 (2011), s. 7849-7861 ISSN 1520-6106
    Grant CEP: GA ČR GA203/08/0094; GA AV ČR KAN400720701
    Grant ostatní: COST(XE) TD0802; NSERC(CA) OGP1041
    Výzkumný záměr: CEZ:AV0Z40720504
    Klíčová slova: new methodology monte carlo * concentration curves * aqueous electrolytes
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.696, rok: 2011

    We present a new and computationally efficient methodology using osmotic ensemble Monte Carlo (OEMC) simulation to calculate chemical potential concentration curves and the solubility of aqueous electrolytes.
    Trvalý link: http://hdl.handle.net/11104/0006497