title: Solvation of the Ca2UO2(CO3)3 Complex in Seawater from Classical Molecular Dynamics.
abstract: 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.
authors.affiliation: Department of Chemistry, University of California , Riverside, California 92521, United States.|Key Laboratory for Advanced Materials and Department of Chemistry, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Weihong
authors.initials: W
authors.lastname: Wu
authors.affiliation: Department of Chemistry, University of California , Riverside, California 92521, United States.
authors.forename: Chad
authors.initials: C
authors.lastname: Priest
authors.affiliation: Department of Chemistry, University of California , Riverside, California 92521, United States.|School of Pharmaceutical Sciences, Sun Yat-sen University , Guangzhou 510006, China.
authors.forename: Jingwei
authors.initials: J
authors.lastname: Zhou
authors.affiliation: Key Laboratory for Advanced Materials and Department of Chemistry, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Changjun
authors.initials: C
authors.lastname: Peng
authors.affiliation: Key Laboratory for Advanced Materials and Department of Chemistry, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Honglai
authors.initials: H
authors.lastname: Liu
authors.affiliation: Department of Chemistry, University of California , Riverside, California 92521, United States.
authors.forename: De-En
authors.initials: DE
authors.lastname: Jiang