Effect of sulfate anion on the structure and transport properties of seawater: A molecular simulation study

A molecular dynamics simulation has been performed in the sodium sulfate dissolved sodium chloride aqueous solution, as a simple model of seawater. The structure has been analyzed to determine the configuration of a sulfate anion and a neighboring water molecule. The complex formation between sulfat...

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Bibliographic Details
Published inJournal of molecular liquids Vol. 226; pp. 90 - 95
Main Author Matsunaga, Shigeki
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.01.2017
Subjects
Complex formation
Molecular dynamics
Seawater
Sulfate anion
Transport properties
Molecular dynamics
Sulfate anion
Transport properties
Complex formation
Seawater
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Summary:A molecular dynamics simulation has been performed in the sodium sulfate dissolved sodium chloride aqueous solution, as a simple model of seawater. The structure has been analyzed to determine the configuration of a sulfate anion and a neighboring water molecule. The complex formation between sulfate anion and water molecule has been discussed by the diffusion coefficient, the conductivity and the rotational correlation function. •Molecular dynamics is performed in Na2SO4 and NaCl aqueous solutions.•The configuration of sulfate anion and water molecule is analyzed.•The conductivity is reduced from the expected value by the Nernst-Einstein relation.•The complex between sulfate anion and water molecule affects the conductivity.•The lifetime of complex is discussed by the rotational correlation function.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2016.09.013