Počet záznamů: 1

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields

  1. 1.
    0350692 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Wernersson, Erik - Jungwirth, Pavel
    Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields.
    Journal of Chemical Theory and Computation. Roč. 6, č. 10 (2010), s. 3233-3240 ISSN 1549-9618
    Grant CEP: GA MŠk LC512; GA ČR GA203/08/0114
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: polarizability * sulfate * water * molecular dynamics
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.138, rok: 2010

    We show that aqueous sodium sulfate solutions exhibit an unrealistically large degree of ion pairing and clustering when modeled using nonpolarizable force fields, which can be fixed by introducing water polarizability.
    Trvalý link: http://hdl.handle.net/11104/0190627