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Yamaguchi, Toshio*; Yoshida, Koji*; Machida, Shinichi*; Hattori, Takanori
Journal of Molecular Liquids, 365, p.120181_1 - 120181_10, 2022/11
Times Cited Count：1 Percentile：15.15(Chemistry, Physical)Neutron scattering measurements were performed on an aqueous 3 mol/kg NaCl solution in D
O at temperature and pressure conditions of 0.1 MPa/298K, 1 GPa/298K, 1 GPa/523K, and 4 GPa/523K. The empirical potential structure refinement method was applied to the obtained data to extract the pair correlation function, coordination number distribution, angular distribution (orientation correlation), and spatial density function (3-D structure). From those results, pressure and temperature dependence of solvation and association of ions and solvent-water structure were discussed.
Machida, Masahiko; Kato, Koichiro*; Shiga, Motoyuki
Journal of Chemical Physics, 148(10), p.102324_1 - 102324_11, 2018/03
Times Cited Count：19 Percentile：71.35(Chemistry, Physical)The isotopologs of liquid water, H
O, DO, and TO, are studied systematically by first principles PIMD simulations, in which the whole entity of the electrons and nuclei are treated quantum mechanically. The simulation results are in reasonable agreement with available experimental data on isotope effects, in particular, on the peak shift in the radial distributions of HO and DO and the shift in the evaporation energies. It is found that, due to differences in nuclear quantum effects, the H atoms in the OH bonds more easily access the dissociative region up to the hydrogen bond center than the D (T) atoms in the OD (OT) bonds. The accuracy and limitation in the use of the current density-functional-theory-based first principles PIMD simulations are also discussed. It is argued that the inclusion of the dispersion correction or relevant improvements in the density functionals are required for the quantitative estimation of isotope effects.
