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Jing, Z.*; Yamaguchi, Toshio*; Machida, Shinichi*; Hattori, Takanori; Zhou, Y.*
Journal of Chemical Physics, 163(19), p.194505_1 - 194505_12, 2025/11
Times Cited Count：0 Percentile：0.00(Chemistry, Physical)Ion solvation in a range of gigapascal pressure is of great significance for high-pressure chemical synthesis and the circulation of matter within the Earth's interior. We perform neutron scattering (NS) experiments and molecular dynamics simulations of deuterated aqueous solutions of MCl (M = Li, Na, K, Rb, and Cs) at 0.1 MPa and 0.7 GPa/298 K. An empirical potential structure refinement method analyzes the NS data. Upon compression to 0.7 GPa, the outer-shell water molecules enter the nearest neighbor of ions, and the solvated ion clusters become denser. The hydration factor 
and static hydration number 
based on the orientation distribution of the water dipole in the first solvation shell, show that the compression weakens the hydration ability of the ions. Compression suppresses the diffusion of ions, particularly of the structure-breaking ions. The ionic diffusion coefficient 
residence time of water molecules 
and dynamic hydration number 
indicate that Rb
and Cs exhibit characteristics of structure-making ions under compression. The dynamic properties are more pressure-sensitive than the static structure.
Kido, Kentaro
Journal of Computational Chemistry, 40(24), p.2072 - 2085, 2019/09
Times Cited Count：3 Percentile：9.42(Chemistry, Multidisciplinary)Murakami, Hiroshi
Chemical Physics Letters, 417(4-6), p.550 - 554, 2006/01
Times Cited Count：5 Percentile：15.01(Chemistry, Physical)no abstracts in English
)
・4HO and tri-n-butyl phosphate;
Journal of Inorganic and Nuclear Chemistry, 36(5), p.1141 - 1146, 1974/05
Times Cited Count：13no abstracts in English
