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

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• 作者：Shigeki Matsunaga ^{matsu@nagaoka-ct.ac.jp}
• 关键词：Sulfate anion ; Seawater ; Transport properties ; Molecular dynamics ; Complex formation
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：226
• 期：Complete
• 页码：90-95
• 全文大小：1095 K
• 卷排序：226

文摘

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.