Počet záznamů: 1
Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields
- 1.0350692 - ÚOCHB 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. E-ISSN 1549-9626
Grant CEP: GA MŠMT 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
Počet záznamů: 1