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Report No.

Structure of an aqueous RbCl solution in the gigapascal pressure range by neutron diffraction combined with empirical potential structure refinement modeling

Zhang, W. Q.*; Yamaguchi, Toshio*; Fang, C. H.*; Yoshida, Koji*; Zhou, Y. Q.*; Zhu, F. Y.*; Machida, Shinichi*; Hattori, Takanori   ; Li, W.*

The ion hydration and association and hydrogen-bonded water structure in an aqueous 3 mol/kg RbCl solution were investigated at 298 K/0.1 MPa, 298 K/1 GPa, 523 K/1 GPa, and 523 K/4 GPa by neutron diffraction combined with EPSR methods. The second hydration layer of Rb$$^+$$ and Cl$$^-$$ becomes evident under elevated pressure and temperature conditions. The average oxygen coordination number of Rb$$^+$$ (Cl$$^-$$) in the first hydration layer increases from 6.3 (5.9) ambient pressure to 8.9 (9.1) at 4 GPa, while decreasing coordination distance from 0.290 nm (0.322 nm) to 0.288 nm (0.314 nm). The orientation of the water dipole in the first solvation shell of Rb$$^+$$ and a central water molecule is sensitive to pressure, but that in the first solvation shell of Cl$$^-$$ does not change very much. The number of contact-ion pairs Rb$$^+$$-Cl$$^-$$ decreases with elevated temperature and increases with elevated pressure. Water molecules are closely packed, and the tetrahedral hydrogen-bonded network of water molecules no longer exists in extreme conditions.



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Category:Chemistry, Physical



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