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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 - Journal Article
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
R&D Projects: GA MŠMT LC512; GA ČR GA203/08/0114
Institutional research plan: CEZ:AV0Z40550506
Keywords : polarizability * sulfate * water * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 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.
Permanent Link: http://hdl.handle.net/11104/0190627
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