Solvation of the Ca2UO2(CO3)3 Complex in Seawater from Classical Molecular Dynamics

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• 作者：Weihong Wu ; Chad Priest ; Jingwei Zhou ; Changjun Peng ; Honglai Liu ; De-en Jiang
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：July 28, 2016
• 年：2016
• 卷：120
• 期：29
• 页码：7227-7233
• 全文大小：418K
• 年卷期：0
• ISSN：1520-5207

文摘

Uranium from the sea provides a long-time supply guarantee of nuclear fuels for centuries to come, and the neutral Ca₂UO₂(CO₃)₃ complex has been shown to be the dominant species of uranium in seawater. However, the solvation and structure of the Ca₂UO₂(CO₃)₃ complex in seawater have been unclear. Herein we simulate the Ca₂UO₂(CO₃)₃ complex in a model seawater solution via classical molecular dynamics. We find that Na⁺ and Cl^– ions interact very differently with the neutral Ca₂UO₂(CO₃)₃ complex in seawater. Especially, one Na⁺ ion is closely associated with the Ca₂UO₂(CO₃)₃ complex, thereby effectively making the complex have a +1 charge, while Cl^– ions are much farther away. Hence, this work reveals the important role of Na⁺ ions in affecting the solvation of the Ca₂UO₂(CO₃)₃ complex in seawater, which has implications in designing ligands to attract the Ca₂UO₂(CO₃)₃ complex to the sorbent.