How Ions and Pressure Affect Water Structure and Dynamics?

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Yongquan Zhou, Zhuanfang Jing, Toshio Yamaguchi, Takanori Hattori, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5177737/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract High-pressure aqueous saline solutions are pivotal in earth science, planetary modeling, and environmental science. Despite extensive research on the solution structure, the structure modification for solvent water induced by pressure and salt effects still need to be debated. In the present work, we adoped neutron scattering (NS), quasielastic neutron scattering (QENS), and molecular dynamics simulations (MD) to elucidate the changes in atomic-level structure and diffusion of water by applying pressure to 0.7 GPa and dissolving alkali metal ions. The peak shape and coordination numbers of the Ow⸱⸱⸱Ow (oxygen atoms of water molecules) pair distribution functions, spatial density distribution of water molecules, and the angle distribution of water oxygen atoms (∠Ow⸱⸱⸱Ow⸱⸱⸱Ow) show that applying pressure causes a weakening of the tetrahedral hydrogen-bonded structure of solvent water due to the collapse of the second coordination shell and the increase in the number of interstitial water molecules. However, the ion effect blocks a part of the hydrogen-bonded network of water. Therefore, the modification of tetrahedral network by applying pressure and dissolving ions originates from different physical mechanisms. The water dynamics shows that the soft hydrated K + , Rb + , and Cs + at ambient conditions behave as a hard hydrated ion under gigapascal pressure. The present work is crucial for understanding geological processes in the Earth’s upper mantle and the salty ice formation in planetary science at the molecular level. Physical sciences/Chemistry/Physical chemistry/Chemical physics Physical sciences/Physics/Atomic and molecular physics/Electronic structure of atoms and molecules Alkali metal chloride Water High pressure Structure and dynamics Neutron scattering Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Introduction Despite the long-standing efforts to elucidate the effects of ions and pressure on the structure and dynamics of aqueous solutions 1 – 14 , many unresolved issues still exist 15 . In particular, the spatial extent of the hydrogen-bond network structure of water affected by ions had yet to reach consensus 9 , 16 , 17 . There is still controversy over whether the effects of ions and pressure on water structure are equivalent 12 , 18 – 20 . Gurney classified cations in the aqeueous solutions into the “structure-making” and “structure-breaking” ones based on their influence on hydrogen-bond network structure of water, and believed that the addition of these ions strengthened and weakened the hydrogen-bond network structure of water, respectively 21 . Hribar et al. 2 reported that smaller ions with higher charge density (kosmotropes) generate strong electrostatic arrangements in nearby water, thereby breaking the hydrogen bonds of water. In contrast, the larger ions with lower charge density (chaotropes) generate weak interaction via hydrogen bonds 2 . The “structure-making/breaking” concept has been widely accepted in the last century and used to explain the Hofmeister sequence introduced over 100 years ago 22 . The Hofmeister sequence is widely believed to reflect the long-range structural effects of ions on water: the ions on the left side of the sequence are structure-makers, while those on the right side are structure-breakers. Subsequent researches have challenged or supported the “structure-making/breaking” concept, particularly regarding long-range ordered/disordered effects. Some studies have shown that ions only affect the structure 9 , 16 , 17 and dynamics 3 , 23 of water in their first hydration shell. However, other works 7 , 8 , 24 , 25 have presented a different picture, suggesting that the ion effects on water extend beyond the first hydration shell. Early neutron diffraction combined with computer simulations 1 , 18 showed that the change in water structure caused by dissolving ions is equivalent to applying pressure to water, and the magnitude of the effect depends on the ions. The equivalent pressure induced by a specific ion is related to its ability to precipitate or salt out proteins from solutions. Researches on NaCl and KCl solutions with different concentrations have shown that the hydrogen-bond network of water in the solutions 4 , 26 are distorted in a manner equivalent to pure water at thousands of atmospheres. The MD simulation for NaCl aqueous solution 5 showed that the water outside the ionic second hydration shell is structurally and dynamically similar to water under compression. Galamba et al. 20 conducted MD simulations to study the structure of water in sodium halide aqueous solutions at different concentrations. They found that the pressure effect on the tetrahedral hydrogen-bond network of water is similar to the average effect of dissolved salts. In addition, they also found that the classification of kosmotropes/chaotrops ions was independent of the position of ions in the corresponding Hofmeister sequence 20 . However, later studies have found that the changes in the hydrogen-bond network structure of water caused by dissolving ions and applying pressure may have different physical origins. For example, the MD simulation of CaCl 2 aqueous solution 19 showed that ion effect on water structure in the solution cannot be equated with pressure effect due to the local nature of ion disturbance to water structure. Recently, Zhang et al. 12 claimed from MD simulations that dissolving salt is not equivalent to applying a pressure on water. However, these conclusions lack experimental validation. Further exploration of the effects of ions and pressure on water structure and dynamics and the range of ion solvation shells they can affect is needed. To reveal how dissolving ions and pressure affect water structure and dynamics, we measured total neutron scattering and quasielastic neutron scattering of pure water and a series of alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa. First, we discuss pressure effect on the structure of pure water, and then the effect of dissolving salts on the pure water structure. Next, both pressure and dissolving salt effects on the water structure are discussed. Finally, the pressure and ion effects on the diffusion of water are discussed. Results and discussion Neutron scattering (NS) data for pure deuterated water and 3 mol/kg LiCl, NaCl, KCl, RbCl, CsCl solutions in D 2 O were obtained at BL11 PLANET beamline in J-PARC MLF (Japan) 27 . The data at high pressures were collected with 6-axis multi-anvil press installed at PLANET, shown in Fig. 1 a. Figure 1 c shows the experimental structural factor, F ( Q ) and those obtained with empirical potential structure refinement (EPSR) method for pure deuterated water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa at 298 K. Figure 1 d presents the corresponding radial distribution functions, G ( r ), obtained by Fourier transformation on F ( Q ). F ( Q ) and G ( r ) contain details on the correlation of water⸱⸱⸱water, ion⸱⸱⸱water, and ion⸱⸱⸱ion interactions in reciprocal and real space, respectively. Importantly, the excellent agreement between experimental and theoretical F ( Q ) and G ( r ) shows the reliability of the atomic configurations obtained with EPSR method. Figure 1 b shows the CsCl solution in the EPSR modeling box as an example, where all molecules and ions are evenly distributed in the box. The details about the EPSR modeling can be found in the Supporting Information (SI). A very obvious change in Fig. 1 c is the shift of the first peak at 2.03 Å −1 toward a high Q value with increasing pressure. According to the definition of Q = 2π/ r (where r is the corresponding real space distance), the shift in Q values reflects shrinkage of the first coordination shell. Pressure effect on water structure. EPSR modeling yields structural information on all atom pair correlations in solutions by analyzing F ( Q ). We extracted the Ow⸱⸱⸱Ow (Ow means oxygen atoms in a water molecule) and Ow⸱⸱⸱Hw (Hw means hydrogen atoms in a water molecule) distribution functions ( g ( r )), coordination numbers ( CN ), ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow and ∠Ow⸱⸱⸱Hw-Ow distribution functions (ADF), and spatial density functions (SDF) of water molecules up to the second nearest coordination shells of a central water molecule in pure water at 0.1 MPa and 0.7 GPa to investigate the changes in atomic-level water configuration by pressure, as shown in Fig. 2 . The relevant interatomic distances ( r peak ) and CN are collected in Table 1 . As shown in Fig. 2 a-c, the peak shape and position with CN of Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw nearest-neighbor correlation exhibit a strong consistency between NS experiment and MD simulation under both ambient conditions and high pressure. Additionally, they are all fall within the range of values from MD simulations 28 , and NS 26 , 29 in literature. At ambient conditions, the peaks at 2.74, 4.52, and 6.80 Å in Fig. 2 a correspond to the first-, second-, and third-neighbor Ow-Ow shells, respectively, and the CN of the first coordination shell of water is 4 (Fig. 2 c). ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow in Fig. 2 d is mainly distributed at 95.5º, accompanied by a very weak peak at 55.5º: the former represents the tetrahedral hydrogen-bond network structure of water, while the latter originates from interstitial water molecules or non-hydrogen bonded molecules 29 . The SDF in Fig. 2 c also shows the distribution characteristic to tetrahedrally bonded network of water molecules. g Ow⸱⸱⸱Hw ( r ) also represents hydrogen-bonded interactions between water molecules. The Ow⸱⸱⸱Hw distance and CN are 1.76 Å and ~ 1.6 at 0.1 MPa, respectively. Additionally, ∠Ow⸱⸱⸱Hw-Ow is distributed in the range of 110 ~ 180° with a maximum probability at 180°, which meets the standard linear hydrogen bonding between water molecules. Under compression, the Ow⸱⸱⸱Ow distance maintains that at 0.1 MPa, while the first peak of g Ow⸱⸱⸱Ow ( r ) becomes asymmetric to the longer distance side, the first peak valley becomes shallower, and the first minimum shifts to the long-distance side, with a significant increase in CN to 14.6. Meanwhile, both the second and third peaks move to higher r . The SDF shows that part of the second-neighbor lobes delocalized and collapsed onto the space between the first and second shells, and both the first and second shells transform into a random close-packing structure. At 0.7 GPa, the peak of ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow at 99.5º almost disappears, and the one at 46.5º becomes the main peak. The above indicates that the tetrahedral network structure of water is disrupted, and the outer water molecules enter the nearest neighbor of a central water molecule in the form of interstitial water under gigapascal pressure range 28 . A pressure of 0.7 GPa hardly causes any change in Ow⸱⸱⸱Hw distance and CN . While the first peak valley, the second, and the third peaks of g Ow⸱⸱⸱Hw ( r ) shift towards a shorter distance, both the second and third peaks are more pronounced under compression. From Fig. 2 f, compression slightly reduces the probability of ∠Ow⸱⸱⸱Hw-Ow at 180° and makes the distribution at 110 ~ 180° more dispersed. This may be due to the increase of interstitial water, which causes some distortion of hydrogen bonds. Skinner et al. 30 also reported that pressure can cause drastic distortion of the tetrahedral network throughout the liquid. Ion effect on water structure. Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw correlation functions in pure water and alkali metal chloride aqueous solutions at 0.1 MPa were selected to study the ion effect on water structure. The g Ow⸱⸱⸱Ow ( r ) and g Ow⸱⸱⸱Hw ( r ) are shown in Fig. 3 a-b, their CN is given in Fig. 3 c. From Fig. 3 a-c, the dissolving ions has a negligible effect on the Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw distances, while it has varying degrees of effects on g Ow⸱⸱⸱Ow ( r ) and g Ow⸱⸱⸱Hw ( r ), with the most obvious being the coordination shells outside the first shell. Comparing to pure water, the first minimum of g Ow⸱⸱⸱Ow ( r ) in solutions has become shallower, while its position remains almost unchanged, moreover, the CN of Ow⸱⸱⸱Ow in Fig. 3 c basically maintains the value in pure water. The second peak regarded as the signature of tetrahedral structure of water moves markedly inwards, with pronounced changes in Li + , Na + , K + solutions and subtle changes in Rb + , Cs + ones. Notably, Mancinelli et al. 4 adopted a computer assisted structural modeling technique to study water structure of NaCl and KCl aqueous solutions with different concentrations, and obtained the same conclusion. The above suggests that ions with rigid hydration shell cause stronger disturbances to the tetrahedrally bond network of solvent water molecules. The changes in the second peak are also observed in the third shell. The ion effect on the third shell is consistent with the results by Zhang et al. 12 Importantly, ion effect on peak position of g Ow⸱⸱⸱Hw ( r ) and CN of Ow⸱⸱⸱Hw is same as those on g Ow⸱⸱⸱Ow ( r ), the difference is just the peak shape of g Ow⸱⸱⸱Hw ( r ) keeping that in pure water. The ion effect on the g Ow⸱⸱⸱Ow ( r ) and g Ow⸱⸱⸱Hw ( r ) peaks, and the CN of Ow⸱⸱⸱Ow is completely different from the pressure effect on pure water. ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow in Fig. 3 d shows that, similar to the application of pressure, the dissolving ions cause some damage to the tetrahedral hydrogen-bonded network structure of pure water. However, it can be inferred from the CN of Ow⸱⸱⸱Ow and the SDF in Fig. 3 f that this destruction is not due to an increase in interstitial water, but may be caused by the formation of ionic hydration shells that breaks the original hydrogen-bonded network of pure water by increasing the number of non-hydrogen-bonded water molecules. From the above, we can be certain that dissolving ions are not equivalent to applying pressure on pure water. ∠Ow⸱⸱⸱Hw-Ow distribution in Fig. 3 e tells us strong hydration ions, Li + and Na + slightly enhance the orientation of hydrogen bonds, while other weak hydration ions slightly weaken it. Pressure and ion effects on water structure. To reveal the changes in water structure by the simultaneous pressure application and ion addition to pure water and compare the strength of these effects on water structure disturbance, we extracted the g Ow⸱⸱⸱Ow ( r ) and g Ow⸱⸱⸱Hw ( r ), and their CN in alkali metal chloride aqueous solutions at 0.7 GPa (Fig. 4a and b). For convenience of comparison, the same information for pure water and alkali metal chloride aqueous solutions at 0.1 MPa, and pure water at 0.7 GPa is also shown. Under the simultaneous presence of pressure and ion, the distances between a center Ow and its nearest neighboring Ow and Hw remain similar to those in pure water under ambient conditions. For all alkali metal chloride aqueous solutions, compression causes the expansion of the second and third shells of g Ow⸱⸱⸱Ow ( r ), while ion addition causes the contraction. By comparing the g Ow⸱⸱⸱Ow ( r ) between pure water at ambient conditions with that of alkali metal chloride aqueous solution at 0.7 GPa, it is found that the second and third peak positions are located between those of alkali metal chloride aqueous solution at ambient conditions and pure water at 0.7 GPa, indicating that the water structure is modified by combined effects of pressure application and ion addition. This also leads to a significant increase in the CN of Ow⸱⸱⸱Ow in alkali metal chloride aqueous solutions at high pressure, shown in Fig. 4c. Figure 4a and b Pair correlation functions of Ow⸱⸱⸱Ow and Ow-Hw in pure water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa from NS. c CN of Ow⸱⸱⸱Ow and Ow-Hw. d and e ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow and ∠Ow⸱⸱⸱Hw-Ow distribution. f SDF of the first- (blue) and second-neighbor (green) water molecules around a central water molecule in pure water at 0.1 MPa and alkali metal chloride aqueous solutions at 0.7 GPa. The combined effect of ion addition and pressure application on water structure has also been confirmed on g Ow⸱⸱⸱Dw ( r ) and its CN . Figure 4b shows the second and third peak positions of g Ow⸱⸱⸱Dw ( r ) for alkali metal chloride aqueous solutions at 0.7 GPa are located at smaller values than the corresponding values of both pure water at 0.7 GPa and alkali metal chloride aqueous solutions at 0.1 MPa. Furthermore, the first minimum moves towards a short distance, but the depth and its corresponding CN remain relatively unchanged. The above indicates that pressure application and ion addition give marginal effects on the interaction between directly contacting atom pairs. In contrast, they have a strong influence on the interaction between non-contacting pair of atoms. Mancinelli et al. 4 proposed that g Ow⸱⸱⸱Ow ( r ) is most sensitive to detailed changes of water structure at the medium and long distances. For the pressure and ion concentration applied in this work, the impact of pressure is more significant. Figure 4d-f show that under the simultaneous application of pressure and ion effects, the tetrahedrally bonded network of water disappears, and the increase of interstitial water molecules weakens the orientational order of water molecules. Water distribution in the first coordination shell around a water molecule tends to be disordered, and water forms a closed packed structure. Table 1 Interatomic distances ( r ) and coordination numbers ( CN ) in pure water and 3 mol/kg alkali metal chloride aqueous solutions by NS and MD simulations. r peak and r max are peak position and the minimum position, respectively. Ⅰ and Ⅱ denote the first and second coordination shells. P Para. Ow⸱⸱⸱Ow(Ⅰ) Ow⸱⸱⸱Ow(Ⅱ) Ow⸱⸱⸱Hw(Ⅰ) Ow⸱⸱⸱Hw(Ⅱ) NS MD NS MD NS MD NS MD Pure water 0.1 MPa r peak (Å) 2.74 2.74 4.52 4.52 1.76 1.76 3.32 3.28 r max (Å) 3.36 3.36 5.70 5.68 2.42 2.40 5.00 4.80 CN 4.2 ± 1.0 4.1 24.8 24.8 1.6 ± 1.0 1.9 34.0 27.7 0.7 GPa r peak (Å) 2.74 2.72 6.08 6.12 1.76 1.74 3.26 3.22 r max (Å) 4.44 4.42 7.50 7.54 2.34 2.32 4.72 4.68 CN 14.6 ± 1.2 14.7 71.0 71.9 1.7 ± 1.0 1.9 34.1 34.2 LiCl 0.1 MPa r peak (Å) 2.74 2.74 4.46 4.42 1.76 1.76 3.26 3.24 r max (Å) 3.54 3.48 5.50 5.48 2.38 2.38 4.80 4.60 CN 5.5 ± 1.4 4.8 17.4 20.7 1.5 ± 1.2 1.7 28.2 26.1 0.7 GPa r peak (Å) 2.74 2.74 5.60 5.80 1.74 1.74 3.18 3.22 r max (Å) 4.32 4.38 7.40 7.48 2.28 2.30 4.64 4.60 CN 12.5 ± 1.7 15.0 65.9 66.5 1.6 ± 1.2 1.7 30.3 30.7 NaCl 0.1 MPa r peak (Å) 2.74 2.74 3.50 4.32 1.76 1.76 3.30 3.24 r max (Å) 3.10 3.20 5.30 5.50 2.38 2.38 4.94 4.68 CN 3.4 ± 1.1 4.0 18.8 21.0 1.4 ± 1.1 1.7 30.7 26.8 0.7 GPa r peak (Å) 2.72 2.72 5.64 5.88 1.72 1.74 3.10 3.20 r max (Å) 4.12 4.34 7.22 7.44 2.22 2.28 4.50 4.64 CN 12.4 ± 1.6 13.5 67.3 64.7 1.6 ± 1.2 1.7 31.6 30.8 KCl 0.1 MPa r peak (Å) 2.76 2.74 3.66 4.46 1.78 1.76 3.34 3.24 r max (Å) 3.10 3.16 5.08 5.62 2.40 2.38 4.98 4.90 CN 4.1 ± 1.1 3.8 16.1 21.2 1.3 ± 1.1 1.7 30.5 24.0 0.7 GPa r peak (Å) 2.74 2.72 6.10 6.18 1.74 1.74 3.20 3.20 r max (Å) 4.44 4.40 7.48 7.54 2.32 2.32 4.68 4.68 CN 13.5 ± 1.8 13.7 63.5 64.5 1.5 ± 1.2 1.7 30.1 30.8 RbCl 0.1 MPa r peak (Å) 2.76 2.74 4.42 4.48 1.78 1.76 3.22 3.24 r max (Å) 3.34 3.32 5.64 5.60 2.40 2.38 4.88 4.80 CN 4.6 ± 1.3 3.9 21.8 20.5 1.6 ± 1.1 1.7 28.2 24.0 0.7 GPa r peak (Å) 2.72 2.72 5.72 6.00 1.72 1.74 3.16 3.20 r max (Å) 4.40 4.40 7.46 7.54 2.28 2.34 4.76 4.66 CN 12.8 ± 1.7 14.4 65.0 65.6 1.6 ± 1.1 1.7 32.2 30.0 CsCl 0.1 MPa r peak (Å) 2.72 2.74 4.50 4.48 1.76 1.76 3.20 3.24 r max (Å) 3.34 3.32 5.68 5.66 2.34 2.36 4.72 4.70 CN 4.8 ± 1.3 3.8 22.0 20.5 1.7 ± 1.1 1.7 25.0 23.1 0.7 GPa r peak (Å) 2.76 2.72 6.02 6.08 1.78 1.74 3.20 3.22 r max (Å) 4.44 4.42 7.50 7.54 2.32 2.32 4.72 4.66 CN 12.5 ± 1.9 14.2 62.4 63.3 1.7 ± 1.1 1.7 29.8 29.4 Pressure and ion effects on water dynamics. The diffusion coefficients of water molecules ( D w ) in pure water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa were obtained by quasielastic neutron scattering (QENS) and MD simulations, shown in Fig. 5 b-c and Table 2 . The D w -values of pure water obtained by QENS and MD simulations are 2.14 ± 0.05 and 2.51 ± 0.03×10 − 9 m 2 /s at ambient conditions, respectively. The D w -values by QENS are very close to those reported in the literature 31 , 32 , proving the reliability of the data. Although there are some numerical differences in the D w between QENS experiments and MD simulations, the trends of change with ion size and pressure are well consistent. Figure 5 b-c and Table 2 show that the D w -values for LiCl and NaCl aqueous solutions by QENS are 1.54 ± 0.04 and 1.71 ± 0.03×10 − 9 m 2 /s at ambient conditions, respectively, which are smaller than that of pure water. The D w -value for KCl aqueous solution is 2.13 ± 0.04×10 − 9 m 2 /s, which is almost equal to that of pure water. The D w -values for RbCl and CsCl aqueous solutions are 2.30 ± 0.03 and 2.24 ± 0.04×10 − 9 m 2 /s, respectively, which are larger than that of pure water. These results are attributed to Li + and Na + have a relative rigid solvation shell, while the solvation shells of K + , Rb + , and Cs + are relatively soft ones. This is consistent with the classic structure-making/breaking concept 15 . After compressing to 0.7 GPa, all D w -values for pure water and alkali metal chloride aqueous solutions are lower than those at ambient conditions. It suggests that compression impedes the diffusion of water molecules. This result may be due to the transformation of the tetrahedral network of water into a dense irregular packed structure at 0.7 GPa. Interestingly, the D w -values for RbCl and CsCl aqueous solutions 0.7 GPa (1.68 ± 0.02×10 − 9 m 2 /s for the both solutions) are smaller than that of pure water. The results from MD simulations showed the same features. This finding indicates that the water molecules around Rb + and Cs + become less mobile than the pure water, and Rb + and Cs + changes their characteristics into those for structure-makers such as Li + and Na + . Table 2 Diffusion coefficient of H 2 O of pure water and alkali metal chloride aqueous solutions obtained by QENS experiments and MD simulations. P D w (10 − 9 m 2 /s) QENS MD H 2 O 0.1 MPa 2.14 ± 0.05 2.51 ± 0.03 0.7 GPa 1.75 ± 0.03 2.03 ± 0.05 LiCl 0.1 MPa 1.54 ± 0.04 1.63 ± 0.01 0.7 GPa 1.24 ± 0.04 1.30 ± 0.01 NaCl 0.1 MPa 1.71 ± 0.03 2.25 ± 0.03 0.7 GPa 1.27 ± 0.03 1.66 ± 0.01 KCl 0.1 MPa 2.13 ± 0.04 2.46 ± 0.01 0.7 GPa 1.60 ± 0.03 1.90 ± 0.02 RbCl 0.1 MPa 2.30 ± 0.03 2.56 ± 0.03 0.7 GPa 1.68 ± 0.02 2.00 ± 0.01 CsCl 0.1 MPa 2.24 ± 0.04 2.51 ± 0.02 0.7 GPa 1.68 ± 0.02 1.98 ± 0.01 In summary, the modification of structure and dynamics of water by applying pressure and dissolving ions was investigated from the Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw pair distribution functions, coordination numbers, ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow and ∠Ow⸱⸱⸱Hw-Ow distributions, and the spatial density functions of water molecules. Our findings indicate that application of pressure to 0.7 GPa causes the second coordination shell around a water molecule to collapse, resulting in an increase in interstitial water and a more disordered distribution of water molecules in the nearest neighbor of the central water molecule, and the tetrahedrally bonded network formed by hydrogen-bonds of water disappears. However, adding ions to pure water does not induce the collapse of the second coordination shell of water structure or increase in the number of interstitial water. The weakening of the tetrahedrally bonded network of solvent water in salt solutions is due to the ion blocking the hydrogen-bond of pure water, resulting in the rearrangement of water molecules and an increase in the number of non-hydrogen bonded water molecules due to the ionic electrostatic field. Compression hinders the diffusion of water molecules. From the diffusion coefficient of solvent water, it can be concluded that the structure-breaking ions, K + , Rb + , and Cs + at ambient conditions exhibit the characteristics of structure-making ions under gigapascal pressure. Notably, water structure and dynamics are the result of the combined effects from pressure and ions. Methods Sample preparation and neutron scattering measurements. Commercially available LiCl, NaCl, KCl, RbCl, and CsCl (> 99%) were used without further purification after drying at ~ 400 K in vacuum oven for 2 h. The sample solutions were prepared by dissolving the above dried anhydrous salts in D 2 O (D ≥ 99.8%) to a required amount by weight in a nitrogen-filled glove box to avoid contamination of H 2 O which gives the considerable background originating from large incoherent scattering cross-section of H ( \(\:{\sigma\:}_{i}^{H}\) = 80.27 barn, \(\:{\sigma\:}_{i}^{D}\) = 2.05 barn). The density of the sample solutions at 0.1 MPa was measured with a vibrational densitometer (Anton Paar, DMA48). The density of sample solutions at 0.7 GPa were estimated from those of water at the corresponding thermodynamic states based on the literature 33 . The main parameters of the sample solutions are listed in Table S2 of SI. The neutron diffraction experiments for LiCl, NaCl, KCl, RbCl, and CsCl aqueous solutions at high pressure were carried out at the PLANET diffractometer installed at BL11 in J-PARC MLF (Japan) 27 . PLANET is a diffractometer specializing in high-pressure experiments, equipped with the six-axis multi-anvil press ATSUHIME able to generated high pressures up to 20 GPa 34 . 160 3 He position-sensitive detectors arranged at the scattering angle (2 θ ) of 90º for each side with the horizontal coverage of 90 ± 11.3º and vertical coverage of 0 ± 34.6º to detect the scattered neutrons. The wavelength range spans over 0.03 ≤ λ ≤ 0.82 nm, corresponding to the amplitude of scattering vector Q (= 4πsin θ / λ ) of 0.8 ~ 40 Å −1 . The spectral resolution Δ d / d ( d is the lattice spacing) is about 0.6% regardless of wavelength. For ambient pressure measurements, each sample solution was sealed with indium wire in a cylindrical vanadium can with inner diameter, thickness, and height of 2.8, 0.1, and 30 mm, respectively. The sample data were normalized using the data for a vanadium rod an empty vanadium can and air (i.e., nothing at sample position) to convert into the absolute units in barns. The size of the neutron beam was 5mm × 15 mm, and a sample solution or vanadium rod was measured for 6 hours, and an empty can was measured for 3 hours. For high pressure measurement, each sample solution was transferred into a Teflon capsule with inner diameter and height of 5.5 and 6.5 mm, respectively, and placed in a high-pressure cell assembly. A thin NaCl pellet was placed under the Teflon cell as a pressure marker and the generated pressure was estimated from the unit cell parameter of NaCl based on the equation of state by Decker 35 . An empty cell with the same dimension as the sample and a vanadium rod in the cell were also measured to normalize the sample data. The size of the neutron beam was 2 mm × 3 mm and all sample solutions, vanadium rod, and empty can were measured for 9 hours. A more detailed neutron scattering experimental process and sample cell information can be found elsewhere 13 , 29 . We first removed small Bragg peaks of a vanadium rod and a vanadium cell from the diffraction patterns and the data in the region are interpolated using the data in the adjacent region. The total cross-sections of a sample, a vanadium rod, and an empty cell were normalized by the proton intensities and binned as an increment of Q = 0.01 Å −1 . Then, the scattering data obtained were corrected for absorption by the cell, background 36 , and multiple scattering 37 , and then normalized to the absolute units by using the vanadium rod and empty cell data, followed by subtraction of the incoherent scattering to give the structure factor S ( Q ) deduced based on the Eq. ( 1 ). All the data treatments were performed with a nvaSqHP software developed at PLANET. $$\:S\left(Q\right)=\frac{\left(\frac{d\sigma\:}{d\varOmega\:}\right)-\left\{\left(\sum\:{x}_{i}{b}_{i}^{2}\right)-{\left(\sum\:{x}_{i}{b}_{i}\right)}^{2}\right\}}{{\left(\sum\:{x}_{i}{b}_{i}\right)}^{2}}$$ 1 where ( \(\:\frac{d\sigma\:}{d\varOmega\:}\) ) is the differential scattering cross-section, x i and b i are the atomic fraction and the scattering length of atom i , respectively. The scattering length of all atoms, and the absorption and the incoherent cross sections of atoms except for deuterium (D) refer to the values in the literature 38 . Those for D were calculated from a least-square fitting procedure using the experimentally obtained total cross-section of D 2 O 39 . The incoherent scattering intensity of the deuterium atom, including the recoil effect was corrected by the Kameda method 40 . A remaining unphysical baseline was further subtracted with a third-order polynomial function. The S ( Q ) values below Q < 0.2 Å −1 were obtained by extrapolation. The radial distribution function G ( r ) was obtained from Fourier transform of the corrected S ( Q ) by Eq. ( 2 ). $$\:G\left(r\right)=1+\frac{1}{2{\pi\:}^{2}r{\rho\:}_{0}}{\int\:}_{{Q}_{min}}^{{Q}_{max}}Q\left\{S\left(Q\right)-1\right\}\text{s}\text{i}\text{n}\left(Qr\right)dQ$$ 2 where Q min and Q max are the minimum and maximum Q values (0.01 and 40 Å −1 , respectively) available in the present experiments. The spurious ripples below 0.8 Å in G ( r ) were corrected by back Fourier transform in a usual procedure. The interference functions F ( Q ) from Eq. ( 3 ) were further analyzed by EPSR method 41 , 42 to obtain more detailed structure information. Details about the EPSR method can be found elsewhere 43 . The settings and details of EPSR modeling boxes in the present work are shown in Tables S3 and S4 of SI. $$\:F\left(Q\right)=\left[{\left(\sum\:{x}_{i}{b}_{i}\right)}^{2}\left(S\left(Q\right)-1\right)\right]/\left(\sum\:{x}_{i}{b}_{i}^{2}\right)$$ 3 Quasielastic neutron scattering. The QENS experiments were performed using a time-of-flight near-backscattering spectrometer DNA at BL02 beamline of J-PARC MLF 27 . The 13 µeV of energy resolution using Si(111) analyzer without operating the pulse shaping chopper. The measured energy thansfer ranged from − 0.5 to 1.5 meV. The amplitude of the scattering vector spans over 0.125 ≤ Q ≤ 1.825 Å −1 . Each LiCl, NaCl, KCl, RbCl, or CsCl aqueous solution with concentration of 3 mol/kg was inserted into a double-cylindrical cell and a hybrid piston cylinder high-pressure cell for measurements at 0.1 MPa and 0.7 GPa, respectively. The double-cylindrical cell was made of aluminum with an outer diameter of an inner cylinder of 13.6 mm, and an inner diameter of an outer cylinder of 14 mm, and a thickness of a sample was 0.2 mm. The high-pressure cell consists of a fretted cylinder made of the high tensile steel (SNCM439) liner with an inner diameter of 8 mm and the Al alloy (NA700) jacket with an outer diameter of 30 mm. Each sample was inserted into a gap between a sample cylinder and a rod 0.4 mm thinner than the inner diameter of the cylinder 27 . QENS spectra S ( Q , ω ) reflect translational and rotational motions as follows 44 , 45 : $$\:S\left(Q,\omega\:\right)=exp\left(-\frac{{Q}^{2}⟨{\mu\:}^{2}⟩}{3}\right)\left\{EISF\left(Q\right)L\left({}_{trs}\right)+\left(1-EISF\left(Q\right)\right)L({}_{trs}+{}_{tot})\right\}$$ 4 where is the mean square vibrational amplitude and EISF is the elastic incoherent scattering factor. L ( Г ) is a Lorentzian function with a half-width at half-maximum (HWHM) of Г , The subscripts of ‘‘trs” and ‘‘rot” stand for translational and rotational motions, respectively. EISF of the rotational motion is described by the zero- and first-order Bessel functions. In the present experimental Q range, A 1 ( Q ) could be smaller than A 0 ( Q ). Moreover, since the spectra which arise from the rotational motion are much wider, compared with the observable energy range of the spectrometer, the contribution from the molecular rotation is included in a background term. Therefore, we only analyzed the QENS spectra in the Q -range below ~ 1.0 Å −1 . Thus, the QENS data was analyzed using a sum of a delta function representing the scattering from the sample cell, a Lorentzian function, and a constant background with the QENSFit program, shown in Eq. (5) 46,47 . $$\:S\left(Q,E\right)=\left\{{A}_{0}\left(Q\right)\delta\:\left(E\right)+{A}_{1}\left(Q\right)\frac{1}{\pi\:}\frac{\left(Q\right)}{\left({E}^{2}+{\left(Q\right)}^{2}\right)}\right\}R\left(Q,E\right)+BG$$ 5 here S ( Q , E ) is observed intensity. Q is scattering vector. E is energy transfer of scattered neutrons. Γ is the HWHM of the Lorentzian function reflecting the translational diffusion of water. R ( Q , E ) is the instrumental resolution function. A 0 and A 1 are the intensity of elastic and QENS components, respectively. BG is background term. The diffusion coefficients of water molecules were obtained from a linear fitting at half-width half-maximum (HWHM) vs Q 2 curve. The QENS fitting details are shown in Fig. S2-S4 and Tables S6 of SI. Molecular dynamics simulations. The MD simulations and trajectory analyses were performed using the GROMACS package 48 . The temperature was maintained at 298 K using the velocity-rescale thermostat 49 . The electrostatic and van der Waals interactions were treated by the Particle-Mesh-Ewald (PME) 50 and cutoff methods, respectively, with a cutoff length of 1.5 nm. According to the composition of alkali chloride aqueous solutions in EPSR modeling, the number of ions and the SPC/E 51 water molecules, and the box size were expanded by 30 times for the MD simulations. The ions and solvents were all described with the OPLS-AA force field 52 . Due to the polarization ability of alkali metal ions weakens from Li + to Cs + , we adopted a charge scaling approach for the ions to reflect their polarization effect 53 , as shown in Table S8. Each box was first equilibrated for 10 ns at NPT ensemble, and then simulated for 50 ns at NVT ensemble with a time step of 1 fs. The trajectory data were collected every 0.5 ps for analyses. The Visual Molecular Dynamics (VMD) program was used to realize the graphic visualizations 54 . Declarations Acknowledgements This work was supported by the JSPS KAKENHI (No. JP23550028, JP26288073, JP19K05551), the CAS Project for Young Scientists in Basic Research (No. YSBR-039), and the Innovation Platform Construction Project of Qinghai Province (2022-ZJ-T03). The neutron experiments at the Materials and Life Science of the J-PARC were performed under a user program (Proposal No. 2014A0119, 2017B0179, 2018B0248, 2019B0277, 2022B0184). The authors thank the PLANET and DNA teams for their help during the experiments. Author contributions T. Yamaguchi and Y. Zhou designed the project. T. Yamaguchi, T. Hattori, T. Yamada, H. Tamatsukuri, and M. Matsuura carried out the neutron scattering and quasielastic neutron scattering experiments. T. Yamaguchi, Y. Zhou and Z. Jing analysed the experimental data. Z. Jing carried out the MD simulations and wrote the manuscript. All the authors revised the manuscript. Competing interests The authors declare no competing interests. References Leberman R, Soper AK (1995) Effect of high salt concentrations on water structure. Nature 378:364–366 Hribar B, Southall NT, Vlachy V, Dill KA (2002) How ions affect the structure of water. J Am Chem Soc 124:12302–12311 Omta AW, Kropman MF, Woutersen S, Bakker HJ (2003) Negligible effect of ions on the hydrogen-bond structure in liquid water. Science 301:347–349 Mancinelli R, Botti A, Bruni F, Ricci MA, Soper AK (2007) Perturbation of water structure due to monovalent ions in solution. Phys Chem Chem Phys 9:2959–2967 Holzmann J, Ludwig R, Geiger A, Paschek D (2007) Pressure and salt effects in simulated water: two sides of the same coin? 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J Phys Chem B 109:11231–11239 Abraham MJ, Murtola T, Schulz R, Pall S, Smith JC, Hess B (2015) Lindahl, E. GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1–2:19–25 Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J Chem Phys 126:014101–014107 Darden T, York D, Pedersen L (1993) Particle Mesh Ewald: an N.log(N) method for Ewald sums in large systems. J Chem Phys 98:10089–10092 Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair potentials. J Phys Chem 91:6269–6271 Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 118:11225–11236 Zeron IM, Abascal JLF, Vega C (2019) A force field of Li + , Na + , K + , Mg 2+ , Ca 2+ , Cl - , and SO 4 2- in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions. J Chem Phys 151:134504–134520 Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33–38 Additional Declarations There is NO Competing Interest. Supplementary Files GA.png TOC Graphic SupportingInformation.docx Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5177737","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":367316498,"identity":"fd047755-0f55-4329-87e3-bdf74dde9cb4","order_by":0,"name":"Yongquan Zhou","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAxklEQVRIiWNgGAWjYPCCAwwM7I2NDz+QpoXncLOxBGlaJNLbBHiIUWtwvPfwizd/7sgZ3HzYxiDBYCen20BIy5lzaZZzeJ4ZG9xObHtQwJBsbHaAkJYbOWbGPBKHEzfcTmw3kGA4kLiNOC0GQC03D7ZJ8BCpxfgxTwJQyw1GIrVInjljxjjnwGFjyTOJwEA2IMIvfMd7jD+8+XNYju/48YcPP1TYyRHUonCAgU0CER0GBJSDgHwDA/MHomJwFIyCUTAKRi4AAAFeSt3x1KcIAAAAAElFTkSuQmCC","orcid":"","institution":"Qinghai Institute of Salt Lakes, Chinese Academy of Sciences","correspondingAuthor":true,"prefix":"","firstName":"Yongquan","middleName":"","lastName":"Zhou","suffix":""},{"id":367316499,"identity":"875bf240-7f4c-44ea-925b-01fc00168f20","order_by":1,"name":"Zhuanfang Jing","email":"","orcid":"","institution":"Qinghai Institute of Salt Lakes, Chinese Academy of Sciences","correspondingAuthor":false,"prefix":"","firstName":"Zhuanfang","middleName":"","lastName":"Jing","suffix":""},{"id":367316500,"identity":"fcec015d-601a-4416-a20d-bf9865ba423d","order_by":2,"name":"Toshio Yamaguchi","email":"","orcid":"","institution":"Fukuoka University","correspondingAuthor":false,"prefix":"","firstName":"Toshio","middleName":"","lastName":"Yamaguchi","suffix":""},{"id":367316501,"identity":"05abb765-8d3f-4081-8a1c-5aab648662e2","order_by":3,"name":"Takanori Hattori","email":"","orcid":"","institution":"Japan Atomic Energy Agency","correspondingAuthor":false,"prefix":"","firstName":"Takanori","middleName":"","lastName":"Hattori","suffix":""},{"id":367316502,"identity":"8bc8ba95-1037-47b6-860b-f2433558b4f1","order_by":4,"name":"Hiromu Tamatsukuri","email":"","orcid":"https://orcid.org/0000-0002-9918-246X","institution":"Japan Atomic Energy Agency","correspondingAuthor":false,"prefix":"","firstName":"Hiromu","middleName":"","lastName":"Tamatsukuri","suffix":""},{"id":367316503,"identity":"2414db23-98f6-4a92-b67f-e39bdb41a5fc","order_by":5,"name":"Masato MATSUURA","email":"","orcid":"https://orcid.org/0000-0003-4470-0271","institution":"CROSS","correspondingAuthor":false,"prefix":"","firstName":"Masato","middleName":"","lastName":"MATSUURA","suffix":""}],"badges":[],"createdAt":"2024-09-30 04:30:15","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5177737/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5177737/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":66932415,"identity":"592a3bac-6c68-4702-9af3-ed78f3026b74","added_by":"auto","created_at":"2024-10-18 07:24:18","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":500142,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea\u003c/strong\u003e PLENET spectrometer and its multi-anvil press of BL11 beamline in J-PARC MLF. \u003cstrong\u003eb\u003c/strong\u003e An example of the atomic configuration obtained by EPSR method. \u003cstrong\u003ec and d\u003c/strong\u003e are experimental (dots) and theoretical (solid lines) \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) and \u003cem\u003eG\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e) of pure deuterated water and 3 mol/kg LiCl, NaCl, KCl, RbCl, and CsCl deuterated aqueous solutions. Blue and orange lines are offset by +0.5 and -0.5 in y-axis, respectively.\u003c/p\u003e","description":"","filename":"image2.png","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/9390344013f68406d9435868.png"},{"id":66932499,"identity":"c45d3a37-418d-4838-87c2-b304441e06f8","added_by":"auto","created_at":"2024-10-18 07:24:19","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":240428,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea and b \u003c/strong\u003ePair distribution functions of Ow⸱⸱⸱Ow and Ow-Hw in pure water from NS and MD. \u003cstrong\u003ec\u003c/strong\u003e \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow and Ow-Hw, and SDF of the first- (blue lobes) and second-neighbor (green lobes) water molecules around a central water molecule. \u003cstrong\u003ed and f\u003c/strong\u003e ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow and ∠Ow⸱⸱⸱Hw-Ow distribution. \u003cstrong\u003ee\u003c/strong\u003e Schematic diagram of H2O in the first shell of a central H2O.\u003c/p\u003e","description":"","filename":"image3.png","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/3af2036d7338eaa8982e028f.png"},{"id":66932412,"identity":"fb6c1958-bd95-4be4-be0b-3b652d08f0d4","added_by":"auto","created_at":"2024-10-18 07:24:17","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":346132,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea and b \u003c/strong\u003ePair correlation functions of Ow⸱⸱⸱Ow and Ow-Hw in pure water and alkali metal chloride aqueous solutions at 0.1 MPa. \u003cstrong\u003ec\u003c/strong\u003e \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow and Ow-Hw. \u003cstrong\u003ed and e\u003c/strong\u003e ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow and ∠Ow⸱⸱⸱Hw-Ow distribution. \u003cstrong\u003ef\u003c/strong\u003e SDF of nearest-neighbor water molecules around a central water molecule.\u003c/p\u003e","description":"","filename":"image4.png","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/82bddc7f0d24ef7e16a6eb3c.png"},{"id":66932413,"identity":"0659c427-bbea-48dc-b949-549c5de2bc40","added_by":"auto","created_at":"2024-10-18 07:24:18","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":372645,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea and b \u003c/strong\u003ePair correlation functions of Ow⸱⸱⸱Ow and Ow-Hw in pure water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa from NS. \u003cstrong\u003ec\u003c/strong\u003e \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow and Ow-Hw. \u003cstrong\u003ed and e\u003c/strong\u003e ∠Ow⸱⸱⸱Ow⸱⸱⸱Ow and ∠Ow⸱⸱⸱Hw-Ow distribution. \u003cstrong\u003ef\u003c/strong\u003e SDF of the first- (blue) and second-neighbor (green) water molecules around a central water molecule in pure water at 0.1 MPa and alkali metal chloride aqueous solutions at 0.7 GPa.\u003c/p\u003e","description":"","filename":"image5.png","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/154fb632e5b24d7d45cd5a0e.png"},{"id":66932393,"identity":"75fb6c75-1b41-4362-b494-0ab24df33934","added_by":"auto","created_at":"2024-10-18 07:24:16","extension":"png","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":202589,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea\u003c/strong\u003e Overview of the DNA spectrometer in BL02 beamline of J-PARC. \u003cstrong\u003eb and c\u003c/strong\u003e Diffusion coefficient of H2O in pure water and alkali metal chloride aqueous solutions obtained by QENS experiments and MD simulations.\u003c/p\u003e","description":"","filename":"image6.png","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/6de115a1de88f53579a63a09.png"},{"id":70577297,"identity":"079a3481-cf17-45dd-ada7-32194a41935f","added_by":"auto","created_at":"2024-12-04 14:39:11","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2601875,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/028c5883-dfcc-451e-bcc5-697c73ae59d0.pdf"},{"id":66932411,"identity":"60df9d55-371b-4c3e-9250-34677a6eec0b","added_by":"auto","created_at":"2024-10-18 07:24:17","extension":"png","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":140306,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003eTOC Graphic\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"GA.png","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/f049d1d38bb29ee3ca89ea8e.png"},{"id":66932504,"identity":"9a7ec8ab-2d30-495b-bd77-3a2afbfa21d7","added_by":"auto","created_at":"2024-10-18 07:24:19","extension":"docx","order_by":2,"title":"","display":"","copyAsset":false,"role":"supplement","size":2738484,"visible":true,"origin":"","legend":"","description":"","filename":"SupportingInformation.docx","url":"https://assets-eu.researchsquare.com/files/rs-5177737/v1/28ca85131af3358e4b255e7d.docx"}],"financialInterests":"There is \u003cb\u003eNO\u003c/b\u003e Competing Interest.","formattedTitle":"How Ions and Pressure Affect Water Structure and Dynamics?","fulltext":[{"header":"Introduction","content":"\u003cp\u003eDespite the long-standing efforts to elucidate the effects of ions and pressure on the structure and dynamics of aqueous solutions\u003csup\u003e\u003cspan additionalcitationids=\"CR2 CR3 CR4 CR5 CR6 CR7 CR8 CR9 CR10 CR11 CR12 CR13\" citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e\u003c/sup\u003e, many unresolved issues still exist\u003csup\u003e\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e\u003c/sup\u003e. In particular, the spatial extent of the hydrogen-bond network structure of water affected by ions had yet to reach consensus\u003csup\u003e\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e,\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e,\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e\u003c/sup\u003e. There is still controversy over whether the effects of ions and pressure on water structure are equivalent\u003csup\u003e\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e,\u003cspan additionalcitationids=\"CR19\" citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e\u003c/sup\u003e. Gurney classified cations in the aqeueous solutions into the \u0026ldquo;structure-making\u0026rdquo; and \u0026ldquo;structure-breaking\u0026rdquo; ones based on their influence on hydrogen-bond network structure of water, and believed that the addition of these ions strengthened and weakened the hydrogen-bond network structure of water, respectively\u003csup\u003e\u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e\u003c/sup\u003e. Hribar et al.\u003csup\u003e\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e\u003c/sup\u003e reported that smaller ions with higher charge density (kosmotropes) generate strong electrostatic arrangements in nearby water, thereby breaking the hydrogen bonds of water. In contrast, the larger ions with lower charge density (chaotropes) generate weak interaction via hydrogen bonds\u003csup\u003e\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e\u003c/sup\u003e. The \u0026ldquo;structure-making/breaking\u0026rdquo; concept has been widely accepted in the last century and used to explain the Hofmeister sequence introduced over 100 years ago\u003csup\u003e\u003cspan citationid=\"CR22\" class=\"CitationRef\"\u003e22\u003c/span\u003e\u003c/sup\u003e. The Hofmeister sequence is widely believed to reflect the long-range structural effects of ions on water: the ions on the left side of the sequence are structure-makers, while those on the right side are structure-breakers. Subsequent researches have challenged or supported the \u0026ldquo;structure-making/breaking\u0026rdquo; concept, particularly regarding long-range ordered/disordered effects. Some studies have shown that ions only affect the structure\u003csup\u003e\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e,\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e,\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e\u003c/sup\u003e and dynamics\u003csup\u003e\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e,\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e\u003c/sup\u003e of water in their first hydration shell. However, other works\u003csup\u003e\u003cspan citationid=\"CR7\" class=\"CitationRef\"\u003e7\u003c/span\u003e,\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e,\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e,\u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e\u003c/sup\u003e have presented a different picture, suggesting that the ion effects on water extend beyond the first hydration shell.\u003c/p\u003e \u003cp\u003eEarly neutron diffraction combined with computer simulations\u003csup\u003e\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e,\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e\u003c/sup\u003e showed that the change in water structure caused by dissolving ions is equivalent to applying pressure to water, and the magnitude of the effect depends on the ions. The equivalent pressure induced by a specific ion is related to its ability to precipitate or salt out proteins from solutions. Researches on NaCl and KCl solutions with different concentrations have shown that the hydrogen-bond network of water in the solutions\u003csup\u003e\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e,\u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e26\u003c/span\u003e\u003c/sup\u003e are distorted in a manner equivalent to pure water at thousands of atmospheres. The MD simulation for NaCl aqueous solution\u003csup\u003e\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e\u003c/sup\u003e showed that the water outside the ionic second hydration shell is structurally and dynamically similar to water under compression. Galamba et al.\u003csup\u003e\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e\u003c/sup\u003e conducted MD simulations to study the structure of water in sodium halide aqueous solutions at different concentrations. They found that the pressure effect on the tetrahedral hydrogen-bond network of water is similar to the average effect of dissolved salts. In addition, they also found that the classification of kosmotropes/chaotrops ions was independent of the position of ions in the corresponding Hofmeister sequence\u003csup\u003e\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e\u003c/sup\u003e. However, later studies have found that the changes in the hydrogen-bond network structure of water caused by dissolving ions and applying pressure may have different physical origins. For example, the MD simulation of CaCl\u003csub\u003e2\u003c/sub\u003e aqueous solution\u003csup\u003e\u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e\u003c/sup\u003e showed that ion effect on water structure in the solution cannot be equated with pressure effect due to the local nature of ion disturbance to water structure. Recently, Zhang et al.\u003csup\u003e\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e\u003c/sup\u003e claimed from MD simulations that dissolving salt is not equivalent to applying a pressure on water. However, these conclusions lack experimental validation. Further exploration of the effects of ions and pressure on water structure and dynamics and the range of ion solvation shells they can affect is needed.\u003c/p\u003e \u003cp\u003eTo reveal how dissolving ions and pressure affect water structure and dynamics, we measured total neutron scattering and quasielastic neutron scattering of pure water and a series of alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa. First, we discuss pressure effect on the structure of pure water, and then the effect of dissolving salts on the pure water structure. Next, both pressure and dissolving salt effects on the water structure are discussed. Finally, the pressure and ion effects on the diffusion of water are discussed.\u003c/p\u003e"},{"header":"Results and discussion","content":"\u003cp\u003eNeutron scattering (NS) data for pure deuterated water and 3 mol/kg LiCl, NaCl, KCl, RbCl, CsCl solutions in D\u003csub\u003e2\u003c/sub\u003eO were obtained at BL11 PLANET beamline in J-PARC MLF (Japan)\u003csup\u003e\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e\u003c/sup\u003e. The data at high pressures were collected with 6-axis multi-anvil press installed at PLANET, shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003ea. Figure\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003ec shows the experimental structural factor, \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) and those obtained with empirical potential structure refinement (EPSR) method for pure deuterated water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa at 298 K. Figure\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003ed presents the corresponding radial distribution functions, \u003cem\u003eG\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e), obtained by Fourier transformation on \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e). \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) and \u003cem\u003eG\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e) contain details on the correlation of water⸱⸱⸱water, ion⸱⸱⸱water, and ion⸱⸱⸱ion interactions in reciprocal and real space, respectively. Importantly, the excellent agreement between experimental and theoretical \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) and \u003cem\u003eG\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e) shows the reliability of the atomic configurations obtained with EPSR method. Figure\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003eb shows the CsCl solution in the EPSR modeling box as an example, where all molecules and ions are evenly distributed in the box. The details about the EPSR modeling can be found in the Supporting Information (SI). A very obvious change in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003ec is the shift of the first peak at 2.03 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e toward a high \u003cem\u003eQ\u003c/em\u003e value with increasing pressure. According to the definition of \u003cem\u003eQ\u003c/em\u003e\u0026thinsp;=\u0026thinsp;2π/\u003cem\u003er\u003c/em\u003e (where \u003cem\u003er\u003c/em\u003e is the corresponding real space distance), the shift in \u003cem\u003eQ\u003c/em\u003e values reflects shrinkage of the first coordination shell.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003cb\u003ePressure effect on water structure.\u003c/b\u003e EPSR modeling yields structural information on all atom pair correlations in solutions by analyzing \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e). We extracted the Ow⸱⸱⸱Ow (Ow means oxygen atoms in a water molecule) and Ow⸱⸱⸱Hw (Hw means hydrogen atoms in a water molecule) distribution functions (\u003cem\u003eg\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e)), coordination numbers (\u003cem\u003eCN\u003c/em\u003e), \u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow and \u0026ang;Ow⸱⸱⸱Hw-Ow distribution functions (ADF), and spatial density functions (SDF) of water molecules up to the second nearest coordination shells of a central water molecule in pure water at 0.1 MPa and 0.7 GPa to investigate the changes in atomic-level water configuration by pressure, as shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003e. The relevant interatomic distances (\u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e) and \u003cem\u003eCN\u003c/em\u003e are collected in Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e. As shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ea-c, the peak shape and position with \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw nearest-neighbor correlation exhibit a strong consistency between NS experiment and MD simulation under both ambient conditions and high pressure. Additionally, they are all fall within the range of values from MD simulations\u003csup\u003e\u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e28\u003c/span\u003e\u003c/sup\u003e, and NS\u003csup\u003e\u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e26\u003c/span\u003e,\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e\u003c/sup\u003e in literature.\u003c/p\u003e \u003cp\u003eAt ambient conditions, the peaks at 2.74, 4.52, and 6.80 \u0026Aring; in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ea correspond to the first-, second-, and third-neighbor Ow-Ow shells, respectively, and the \u003cem\u003eCN\u003c/em\u003e of the first coordination shell of water is 4 (Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ec). \u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ed is mainly distributed at 95.5\u0026ordm;, accompanied by a very weak peak at 55.5\u0026ordm;: the former represents the tetrahedral hydrogen-bond network structure of water, while the latter originates from interstitial water molecules or non-hydrogen bonded molecules\u003csup\u003e\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e\u003c/sup\u003e. The SDF in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ec also shows the distribution characteristic to tetrahedrally bonded network of water molecules. \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) also represents hydrogen-bonded interactions between water molecules. The Ow⸱⸱⸱Hw distance and \u003cem\u003eCN\u003c/em\u003e are 1.76 \u0026Aring; and ~\u0026thinsp;1.6 at 0.1 MPa, respectively. Additionally, \u0026ang;Ow⸱⸱⸱Hw-Ow is distributed in the range of 110\u0026thinsp;~\u0026thinsp;180\u0026deg; with a maximum probability at 180\u0026deg;, which meets the standard linear hydrogen bonding between water molecules.\u003c/p\u003e \u003cp\u003eUnder compression, the Ow⸱⸱⸱Ow distance maintains that at 0.1 MPa, while the first peak of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) becomes asymmetric to the longer distance side, the first peak valley becomes shallower, and the first minimum shifts to the long-distance side, with a significant increase in \u003cem\u003eCN\u003c/em\u003e to 14.6. Meanwhile, both the second and third peaks move to higher \u003cem\u003er\u003c/em\u003e. The SDF shows that part of the second-neighbor lobes delocalized and collapsed onto the space between the first and second shells, and both the first and second shells transform into a random close-packing structure. At 0.7 GPa, the peak of \u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow at 99.5\u0026ordm; almost disappears, and the one at 46.5\u0026ordm; becomes the main peak. The above indicates that the tetrahedral network structure of water is disrupted, and the outer water molecules enter the nearest neighbor of a central water molecule in the form of interstitial water under gigapascal pressure range\u003csup\u003e\u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e28\u003c/span\u003e\u003c/sup\u003e. A pressure of 0.7 GPa hardly causes any change in Ow⸱⸱⸱Hw distance and \u003cem\u003eCN\u003c/em\u003e. While the first peak valley, the second, and the third peaks of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) shift towards a shorter distance, both the second and third peaks are more pronounced under compression. From Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ef, compression slightly reduces the probability of \u0026ang;Ow⸱⸱⸱Hw-Ow at 180\u0026deg; and makes the distribution at 110\u0026thinsp;~\u0026thinsp;180\u0026deg; more dispersed. This may be due to the increase of interstitial water, which causes some distortion of hydrogen bonds. Skinner et al.\u003csup\u003e\u003cspan citationid=\"CR30\" class=\"CitationRef\"\u003e30\u003c/span\u003e\u003c/sup\u003e also reported that pressure can cause drastic distortion of the tetrahedral network throughout the liquid.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003cb\u003eIon effect on water structure.\u003c/b\u003e Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw correlation functions in pure water and alkali metal chloride aqueous solutions at 0.1 MPa were selected to study the ion effect on water structure. The \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) and \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) are shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ea-b, their \u003cem\u003eCN\u003c/em\u003e is given in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ec. From Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ea-c, the dissolving ions has a negligible effect on the Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw distances, while it has varying degrees of effects on \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) and \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e), with the most obvious being the coordination shells outside the first shell. Comparing to pure water, the first minimum of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) in solutions has become shallower, while its position remains almost unchanged, moreover, the \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ec basically maintains the value in pure water. The second peak regarded as the signature of tetrahedral structure of water moves markedly inwards, with pronounced changes in Li\u003csup\u003e+\u003c/sup\u003e, Na\u003csup\u003e+\u003c/sup\u003e, K\u003csup\u003e+\u003c/sup\u003e solutions and subtle changes in Rb\u003csup\u003e+\u003c/sup\u003e, Cs\u003csup\u003e+\u003c/sup\u003e ones. Notably, Mancinelli et al.\u003csup\u003e\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e\u003c/sup\u003e adopted a computer assisted structural modeling technique to study water structure of NaCl and KCl aqueous solutions with different concentrations, and obtained the same conclusion. The above suggests that ions with rigid hydration shell cause stronger disturbances to the tetrahedrally bond network of solvent water molecules. The changes in the second peak are also observed in the third shell. The ion effect on the third shell is consistent with the results by Zhang et al.\u003csup\u003e\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e\u003c/sup\u003e Importantly, ion effect on peak position of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) and \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Hw is same as those on \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e), the difference is just the peak shape of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) keeping that in pure water. The ion effect on the \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) and \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) peaks, and the \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow is completely different from the pressure effect on pure water. \u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ed shows that, similar to the application of pressure, the dissolving ions cause some damage to the tetrahedral hydrogen-bonded network structure of pure water. However, it can be inferred from the \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow and the SDF in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ef that this destruction is not due to an increase in interstitial water, but may be caused by the formation of ionic hydration shells that breaks the original hydrogen-bonded network of pure water by increasing the number of non-hydrogen-bonded water molecules. From the above, we can be certain that dissolving ions are not equivalent to applying pressure on pure water. \u0026ang;Ow⸱⸱⸱Hw-Ow distribution in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003ee tells us strong hydration ions, Li\u003csup\u003e+\u003c/sup\u003e and Na\u003csup\u003e+\u003c/sup\u003e slightly enhance the orientation of hydrogen bonds, while other weak hydration ions slightly weaken it.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003cb\u003ePressure and ion effects on water structure.\u003c/b\u003e To reveal the changes in water structure by the simultaneous pressure application and ion addition to pure water and compare the strength of these effects on water structure disturbance, we extracted the \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) and \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Hw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e), and their \u003cem\u003eCN\u003c/em\u003e in alkali metal chloride aqueous solutions at 0.7 GPa (Fig.\u0026nbsp;4a and b). For convenience of comparison, the same information for pure water and alkali metal chloride aqueous solutions at 0.1 MPa, and pure water at 0.7 GPa is also shown. Under the simultaneous presence of pressure and ion, the distances between a center Ow and its nearest neighboring Ow and Hw remain similar to those in pure water under ambient conditions. For all alkali metal chloride aqueous solutions, compression causes the expansion of the second and third shells of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e), while ion addition causes the contraction. By comparing the \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) between pure water at ambient conditions with that of alkali metal chloride aqueous solution at 0.7 GPa, it is found that the second and third peak positions are located between those of alkali metal chloride aqueous solution at ambient conditions and pure water at 0.7 GPa, indicating that the water structure is modified by combined effects of pressure application and ion addition. This also leads to a significant increase in the \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow in alkali metal chloride aqueous solutions at high pressure, shown in Fig.\u0026nbsp;4c.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003cb\u003eFigure\u0026nbsp;4a and b\u003c/b\u003e Pair correlation functions of Ow⸱⸱⸱Ow and Ow-Hw in pure water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa from NS. \u003cb\u003ec\u003c/b\u003e \u003cem\u003eCN\u003c/em\u003e of Ow⸱⸱⸱Ow and Ow-Hw. \u003cb\u003ed and e\u003c/b\u003e \u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow and \u0026ang;Ow⸱⸱⸱Hw-Ow distribution. \u003cb\u003ef\u003c/b\u003e SDF of the first- (blue) and second-neighbor (green) water molecules around a central water molecule in pure water at 0.1 MPa and alkali metal chloride aqueous solutions at 0.7 GPa.\u003c/p\u003e \u003cp\u003eThe combined effect of ion addition and pressure application on water structure has also been confirmed on \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Dw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) and its \u003cem\u003eCN\u003c/em\u003e. Figure\u0026nbsp;4b shows the second and third peak positions of \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Dw\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) for alkali metal chloride aqueous solutions at 0.7 GPa are located at smaller values than the corresponding values of both pure water at 0.7 GPa and alkali metal chloride aqueous solutions at 0.1 MPa. Furthermore, the first minimum moves towards a short distance, but the depth and its corresponding \u003cem\u003eCN\u003c/em\u003e remain relatively unchanged. The above indicates that pressure application and ion addition give marginal effects on the interaction between directly contacting atom pairs. In contrast, they have a strong influence on the interaction between non-contacting pair of atoms. Mancinelli et al.\u003csup\u003e\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e\u003c/sup\u003e proposed that \u003cem\u003eg\u003c/em\u003e\u003csub\u003eOw⸱⸱⸱Ow\u003c/sub\u003e(\u003cem\u003er\u003c/em\u003e) is most sensitive to detailed changes of water structure at the medium and long distances. For the pressure and ion concentration applied in this work, the impact of pressure is more significant.\u003c/p\u003e \u003cp\u003eFigure\u0026nbsp;4d-f show that under the simultaneous application of pressure and ion effects, the tetrahedrally bonded network of water disappears, and the increase of interstitial water molecules weakens the orientational order of water molecules. Water distribution in the first coordination shell around a water molecule tends to be disordered, and water forms a closed packed structure.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab1\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eInteratomic distances (\u003cem\u003er\u003c/em\u003e) and coordination numbers (\u003cem\u003eCN\u003c/em\u003e) in pure water and 3 mol/kg alkali metal chloride aqueous solutions by NS and MD simulations. \u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e and \u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e are peak position and the minimum position, respectively. Ⅰ and Ⅱ denote the first and second coordination shells.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"14\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c7\" colnum=\"7\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c8\" colnum=\"8\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c9\" colnum=\"9\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c10\" colnum=\"10\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c11\" colnum=\"11\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c12\" colnum=\"12\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c13\" colnum=\"13\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c14\" colnum=\"14\"\u003e\u003c/div\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003e\u003cem\u003eP\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003ePara.\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colspan=\"2\" nameend=\"c5\" namest=\"c4\"\u003e \u003cp\u003eOw⸱⸱⸱Ow(Ⅰ)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colspan=\"2\" nameend=\"c8\" namest=\"c7\"\u003e \u003cp\u003eOw⸱⸱⸱Ow(Ⅱ)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colspan=\"2\" nameend=\"c11\" namest=\"c10\"\u003e \u003cp\u003eOw⸱⸱⸱Hw(Ⅰ)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\" morerows=\"1\" rowspan=\"2\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colspan=\"2\" nameend=\"c14\" namest=\"c13\"\u003e \u003cp\u003eOw⸱⸱⸱Hw(Ⅱ)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003eNS\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003eMD\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003eNS\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003eMD\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003eNS\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003eMD\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003eNS\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003eMD\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"5\" rowspan=\"6\"\u003e \u003cp\u003ePure water\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"2\" rowspan=\"3\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e4.52\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e4.52\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.28\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.36\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.36\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e5.70\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e5.68\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.42\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e2.40\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e5.00\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e4.80\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003eCN\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.2\u0026thinsp;\u0026plusmn;\u0026thinsp;1.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e4.1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e24.8\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e24.8\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.6\u0026thinsp;\u0026plusmn;\u0026thinsp;1.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.9\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e34.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e27.7\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"2\" rowspan=\"3\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e6.08\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e6.12\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.26\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.22\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.44\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e4.42\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e7.50\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e7.54\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e2.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e4.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e4.68\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003eCN\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e14.6\u0026thinsp;\u0026plusmn;\u0026thinsp;1.2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e14.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e71.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e71.9\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.7\u0026thinsp;\u0026plusmn;\u0026thinsp;1.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.9\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e34.1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e 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colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.26\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.24\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.54\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.48\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e 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colname=\"c4\"\u003e \u003cp\u003e12.4\u0026thinsp;\u0026plusmn;\u0026thinsp;1.6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e13.5\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e67.3\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e64.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.6\u0026thinsp;\u0026plusmn;\u0026thinsp;1.2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e31.6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e 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colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.78\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.24\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.10\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.16\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e 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colname=\"c13\"\u003e \u003cp\u003e3.20\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.20\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.44\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e4.40\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e7.48\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e7.54\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" 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align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e5.64\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e5.60\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.40\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e2.38\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e4.88\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e4.80\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003eCN\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.6\u0026thinsp;\u0026plusmn;\u0026thinsp;1.3\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.9\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e21.8\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e20.5\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.6\u0026thinsp;\u0026plusmn;\u0026thinsp;1.1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e28.2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e24.0\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"2\" rowspan=\"3\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e5.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e6.00\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.16\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.20\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.40\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e4.40\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e7.46\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e7.54\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.28\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e2.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e4.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e4.66\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003eCN\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e12.8\u0026thinsp;\u0026plusmn;\u0026thinsp;1.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e14.4\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e65.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e65.6\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.6\u0026thinsp;\u0026plusmn;\u0026thinsp;1.1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e32.2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e30.0\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"5\" rowspan=\"6\"\u003e \u003cp\u003eCsCl\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"2\" rowspan=\"3\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e4.50\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e4.48\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.20\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.24\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e5.68\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e5.66\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e2.36\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e4.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e4.70\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003eCN\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.8\u0026thinsp;\u0026plusmn;\u0026thinsp;1.3\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.8\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e22.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e20.5\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.7\u0026thinsp;\u0026plusmn;\u0026thinsp;1.1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e25.0\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e23.1\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"2\" rowspan=\"3\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003epeak\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.76\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e6.02\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e6.08\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.78\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.74\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e3.20\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e3.22\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003er\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e(\u0026Aring;)\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.44\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e4.42\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e7.50\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e7.54\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e2.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e2.32\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e4.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e4.66\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e\u003cem\u003eCN\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e12.5\u0026thinsp;\u0026plusmn;\u0026thinsp;1.9\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e14.2\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c6\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c7\"\u003e \u003cp\u003e62.4\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c8\"\u003e \u003cp\u003e63.3\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c9\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1.7\u0026thinsp;\u0026plusmn;\u0026thinsp;1.1\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1.7\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c12\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c13\"\u003e \u003cp\u003e29.8\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c14\"\u003e \u003cp\u003e29.4\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003e \u003cb\u003ePressure and ion effects on water dynamics.\u003c/b\u003e The diffusion coefficients of water molecules (\u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e) in pure water and alkali metal chloride aqueous solutions at 0.1 MPa and 0.7 GPa were obtained by quasielastic neutron scattering (QENS) and MD simulations, shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e5\u003c/span\u003eb-c and Table\u0026nbsp;\u003cspan refid=\"Tab2\" class=\"InternalRef\"\u003e2\u003c/span\u003e. The \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-values of pure water obtained by QENS and MD simulations are 2.14\u0026thinsp;\u0026plusmn;\u0026thinsp;0.05 and 2.51\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;9\u003c/sup\u003e m\u003csup\u003e2\u003c/sup\u003e/s at ambient conditions, respectively. The \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-values by QENS are very close to those reported in the literature\u003csup\u003e\u003cspan citationid=\"CR31\" class=\"CitationRef\"\u003e31\u003c/span\u003e,\u003cspan citationid=\"CR32\" class=\"CitationRef\"\u003e32\u003c/span\u003e\u003c/sup\u003e, proving the reliability of the data. Although there are some numerical differences in the \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e between QENS experiments and MD simulations, the trends of change with ion size and pressure are well consistent.\u003c/p\u003e \u003cp\u003eFigure\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e5\u003c/span\u003eb-c and Table\u0026nbsp;\u003cspan refid=\"Tab2\" class=\"InternalRef\"\u003e2\u003c/span\u003e show that the \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-values for LiCl and NaCl aqueous solutions by QENS are 1.54\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04 and 1.71\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;9\u003c/sup\u003e m\u003csup\u003e2\u003c/sup\u003e/s at ambient conditions, respectively, which are smaller than that of pure water. The \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-value for KCl aqueous solution is 2.13\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;9\u003c/sup\u003e m\u003csup\u003e2\u003c/sup\u003e/s, which is almost equal to that of pure water. The \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-values for RbCl and CsCl aqueous solutions are 2.30\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03 and 2.24\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;9\u003c/sup\u003e m\u003csup\u003e2\u003c/sup\u003e/s, respectively, which are larger than that of pure water. These results are attributed to Li\u003csup\u003e+\u003c/sup\u003e and Na\u003csup\u003e+\u003c/sup\u003e have a relative rigid solvation shell, while the solvation shells of K\u003csup\u003e+\u003c/sup\u003e, Rb\u003csup\u003e+\u003c/sup\u003e, and Cs\u003csup\u003e+\u003c/sup\u003e are relatively soft ones. This is consistent with the classic structure-making/breaking concept\u003csup\u003e\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e\u003c/sup\u003e. After compressing to 0.7 GPa, all \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-values for pure water and alkali metal chloride aqueous solutions are lower than those at ambient conditions. It suggests that compression impedes the diffusion of water molecules. This result may be due to the transformation of the tetrahedral network of water into a dense irregular packed structure at 0.7 GPa. Interestingly, the \u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e-values for RbCl and CsCl aqueous solutions 0.7 GPa (1.68\u0026thinsp;\u0026plusmn;\u0026thinsp;0.02\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;9\u003c/sup\u003e m\u003csup\u003e2\u003c/sup\u003e/s for the both solutions) are smaller than that of pure water. The results from MD simulations showed the same features. This finding indicates that the water molecules around Rb\u003csup\u003e+\u003c/sup\u003e and Cs\u003csup\u003e+\u003c/sup\u003e become less mobile than the pure water, and Rb\u003csup\u003e+\u003c/sup\u003e and Cs\u003csup\u003e+\u003c/sup\u003e changes their characteristics into those for structure-makers such as Li\u003csup\u003e+\u003c/sup\u003e and Na\u003csup\u003e+\u003c/sup\u003e.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab2\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eDiffusion coefficient of H\u003csub\u003e2\u003c/sub\u003eO of pure water and alkali metal chloride aqueous solutions obtained by QENS experiments and MD simulations.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e\u0026nbsp;\u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003e\u003cem\u003eP\u003c/em\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colspan=\"2\" nameend=\"c4\" namest=\"c3\"\u003e \u003cp\u003e\u003cem\u003eD\u003c/em\u003e\u003csub\u003ew\u003c/sub\u003e (10\u003csup\u003e\u0026minus;\u0026thinsp;9\u003c/sup\u003e m\u003csup\u003e2\u003c/sup\u003e/s)\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003eQENS\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003eMD\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003eH\u003csub\u003e2\u003c/sub\u003eO\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.14\u0026thinsp;\u0026plusmn;\u0026thinsp;0.05\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.51\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.75\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.03\u0026thinsp;\u0026plusmn;\u0026thinsp;0.05\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003eLiCl\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.54\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e1.63\u0026thinsp;\u0026plusmn;\u0026thinsp;0.01\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.24\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e1.30\u0026thinsp;\u0026plusmn;\u0026thinsp;0.01\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003eNaCl\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.71\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.25\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.27\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e1.66\u0026thinsp;\u0026plusmn;\u0026thinsp;0.01\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003eKCl\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.13\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.46\u0026thinsp;\u0026plusmn;\u0026thinsp;0.01\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.60\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e1.90\u0026thinsp;\u0026plusmn;\u0026thinsp;0.02\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003eRbCl\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.30\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.56\u0026thinsp;\u0026plusmn;\u0026thinsp;0.03\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.68\u0026thinsp;\u0026plusmn;\u0026thinsp;0.02\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.00\u0026thinsp;\u0026plusmn;\u0026thinsp;0.01\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e \u003cp\u003eCsCl\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.1 MPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.24\u0026thinsp;\u0026plusmn;\u0026thinsp;0.04\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.51\u0026thinsp;\u0026plusmn;\u0026thinsp;0.02\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.7 GPa\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1.68\u0026thinsp;\u0026plusmn;\u0026thinsp;0.02\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e1.98\u0026thinsp;\u0026plusmn;\u0026thinsp;0.01\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003eIn summary, the modification of structure and dynamics of water by applying pressure and dissolving ions was investigated from the Ow⸱⸱⸱Ow and Ow⸱⸱⸱Hw pair distribution functions, coordination numbers, \u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow and \u0026ang;Ow⸱⸱⸱Hw-Ow distributions, and the spatial density functions of water molecules. Our findings indicate that application of pressure to 0.7 GPa causes the second coordination shell around a water molecule to collapse, resulting in an increase in interstitial water and a more disordered distribution of water molecules in the nearest neighbor of the central water molecule, and the tetrahedrally bonded network formed by hydrogen-bonds of water disappears. However, adding ions to pure water does not induce the collapse of the second coordination shell of water structure or increase in the number of interstitial water. The weakening of the tetrahedrally bonded network of solvent water in salt solutions is due to the ion blocking the hydrogen-bond of pure water, resulting in the rearrangement of water molecules and an increase in the number of non-hydrogen bonded water molecules due to the ionic electrostatic field. Compression hinders the diffusion of water molecules. From the diffusion coefficient of solvent water, it can be concluded that the structure-breaking ions, K\u003csup\u003e+\u003c/sup\u003e, Rb\u003csup\u003e+\u003c/sup\u003e, and Cs\u003csup\u003e+\u003c/sup\u003e at ambient conditions exhibit the characteristics of structure-making ions under gigapascal pressure. Notably, water structure and dynamics are the result of the combined effects from pressure and ions.\u003c/p\u003e "},{"header":"Methods","content":"\u003cdiv id=\"Sec3\" class=\"Section2\"\u003e \u003cp\u003e \u003cb\u003eSample preparation and neutron scattering measurements.\u003c/b\u003e Commercially available LiCl, NaCl, KCl, RbCl, and CsCl (\u0026gt;\u0026thinsp;99%) were used without further purification after drying at ~\u0026thinsp;400 K in vacuum oven for 2 h. The sample solutions were prepared by dissolving the above dried anhydrous salts in D\u003csub\u003e2\u003c/sub\u003eO (D\u0026thinsp;\u0026ge;\u0026thinsp;99.8%) to a required amount by weight in a nitrogen-filled glove box to avoid contamination of H\u003csub\u003e2\u003c/sub\u003eO which gives the considerable background originating from large incoherent scattering cross-section of H (\u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{\\sigma\\:}_{i}^{H}\\)\u003c/span\u003e\u003c/span\u003e = 80.27 barn, \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{\\sigma\\:}_{i}^{D}\\)\u003c/span\u003e\u003c/span\u003e = 2.05 barn). The density of the sample solutions at 0.1 MPa was measured with a vibrational densitometer (Anton Paar, DMA48). The density of sample solutions at 0.7 GPa were estimated from those of water at the corresponding thermodynamic states based on the literature\u003csup\u003e\u003cspan citationid=\"CR33\" class=\"CitationRef\"\u003e33\u003c/span\u003e\u003c/sup\u003e. The main parameters of the sample solutions are listed in Table S2 of SI.\u003c/p\u003e \u003cp\u003eThe neutron diffraction experiments for LiCl, NaCl, KCl, RbCl, and CsCl aqueous solutions at high pressure were carried out at the PLANET diffractometer installed at BL11 in J-PARC MLF (Japan)\u003csup\u003e\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e\u003c/sup\u003e. PLANET is a diffractometer specializing in high-pressure experiments, equipped with the six-axis multi-anvil press ATSUHIME able to generated high pressures up to 20 GPa\u003csup\u003e\u003cspan citationid=\"CR34\" class=\"CitationRef\"\u003e34\u003c/span\u003e\u003c/sup\u003e. 160 \u003csup\u003e3\u003c/sup\u003eHe position-sensitive detectors arranged at the scattering angle (2\u003cem\u003eθ\u003c/em\u003e) of 90\u0026ordm; for each side with the horizontal coverage of 90\u0026thinsp;\u0026plusmn;\u0026thinsp;11.3\u0026ordm; and vertical coverage of 0\u0026thinsp;\u0026plusmn;\u0026thinsp;34.6\u0026ordm; to detect the scattered neutrons. The wavelength range spans over 0.03\u0026thinsp;\u0026le;\u0026thinsp;\u003cem\u003eλ\u003c/em\u003e\u0026thinsp;\u0026le;\u0026thinsp;0.82 nm, corresponding to the amplitude of scattering vector \u003cem\u003eQ\u003c/em\u003e (=\u0026thinsp;4πsin\u003cem\u003eθ\u003c/em\u003e/\u003cem\u003eλ\u003c/em\u003e) of 0.8\u0026thinsp;~\u0026thinsp;40 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e. The spectral resolution Δ\u003cem\u003ed\u003c/em\u003e/\u003cem\u003ed\u003c/em\u003e (\u003cem\u003ed\u003c/em\u003e is the lattice spacing) is about 0.6% regardless of wavelength.\u003c/p\u003e \u003cp\u003eFor ambient pressure measurements, each sample solution was sealed with indium wire in a cylindrical vanadium can with inner diameter, thickness, and height of 2.8, 0.1, and 30 mm, respectively. The sample data were normalized using the data for a vanadium rod an empty vanadium can and air (i.e., nothing at sample position) to convert into the absolute units in barns. The size of the neutron beam was 5mm \u0026times; 15 mm, and a sample solution or vanadium rod was measured for 6 hours, and an empty can was measured for 3 hours. For high pressure measurement, each sample solution was transferred into a Teflon capsule with inner diameter and height of 5.5 and 6.5 mm, respectively, and placed in a high-pressure cell assembly. A thin NaCl pellet was placed under the Teflon cell as a pressure marker and the generated pressure was estimated from the unit cell parameter of NaCl based on the equation of state by Decker\u003csup\u003e\u003cspan citationid=\"CR35\" class=\"CitationRef\"\u003e35\u003c/span\u003e\u003c/sup\u003e.\u003c/p\u003e \u003cp\u003eAn empty cell with the same dimension as the sample and a vanadium rod in the cell were also measured to normalize the sample data. The size of the neutron beam was 2 mm \u0026times; 3 mm and all sample solutions, vanadium rod, and empty can were measured for 9 hours. A more detailed neutron scattering experimental process and sample cell information can be found elsewhere\u003csup\u003e\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e,\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e\u003c/sup\u003e.\u003c/p\u003e \u003cp\u003eWe first removed small Bragg peaks of a vanadium rod and a vanadium cell from the diffraction patterns and the data in the region are interpolated using the data in the adjacent region. The total cross-sections of a sample, a vanadium rod, and an empty cell were normalized by the proton intensities and binned as an increment of \u003cem\u003eQ\u003c/em\u003e\u0026thinsp;=\u0026thinsp;0.01 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e. Then, the scattering data obtained were corrected for absorption by the cell, background\u003csup\u003e\u003cspan citationid=\"CR36\" class=\"CitationRef\"\u003e36\u003c/span\u003e\u003c/sup\u003e, and multiple scattering\u003csup\u003e\u003cspan citationid=\"CR37\" class=\"CitationRef\"\u003e37\u003c/span\u003e\u003c/sup\u003e, and then normalized to the absolute units by using the vanadium rod and empty cell data, followed by subtraction of the incoherent scattering to give the structure factor \u003cem\u003eS\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) deduced based on the Eq.\u0026nbsp;(\u003cspan refid=\"Equ1\" class=\"InternalRef\"\u003e1\u003c/span\u003e). All the data treatments were performed with a nvaSqHP software developed at PLANET.\u003cdiv id=\"Equ1\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ1\" name=\"EquationSource\"\u003e\n$$\\:S\\left(Q\\right)=\\frac{\\left(\\frac{d\\sigma\\:}{d\\varOmega\\:}\\right)-\\left\\{\\left(\\sum\\:{x}_{i}{b}_{i}^{2}\\right)-{\\left(\\sum\\:{x}_{i}{b}_{i}\\right)}^{2}\\right\\}}{{\\left(\\sum\\:{x}_{i}{b}_{i}\\right)}^{2}}$$\u003c/div\u003e\u003cdiv class=\"EquationNumber\"\u003e1\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ewhere (\u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:\\frac{d\\sigma\\:}{d\\varOmega\\:}\\)\u003c/span\u003e\u003c/span\u003e) is the differential scattering cross-section, \u003cem\u003ex\u003c/em\u003e\u003csub\u003ei\u003c/sub\u003e and \u003cem\u003eb\u003c/em\u003e\u003csub\u003ei\u003c/sub\u003e are the atomic fraction and the scattering length of atom \u003cem\u003ei\u003c/em\u003e, respectively. The scattering length of all atoms, and the absorption and the incoherent cross sections of atoms except for deuterium (D) refer to the values in the literature\u003csup\u003e\u003cspan citationid=\"CR38\" class=\"CitationRef\"\u003e38\u003c/span\u003e\u003c/sup\u003e. Those for D were calculated from a least-square fitting procedure using the experimentally obtained total cross-section of D\u003csub\u003e2\u003c/sub\u003eO\u003csup\u003e\u003cspan citationid=\"CR39\" class=\"CitationRef\"\u003e39\u003c/span\u003e\u003c/sup\u003e. The incoherent scattering intensity of the deuterium atom, including the recoil effect was corrected by the Kameda method\u003csup\u003e\u003cspan citationid=\"CR40\" class=\"CitationRef\"\u003e40\u003c/span\u003e\u003c/sup\u003e. A remaining unphysical baseline was further subtracted with a third-order polynomial function. The \u003cem\u003eS\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) values below \u003cem\u003eQ\u003c/em\u003e\u0026thinsp;\u0026lt;\u0026thinsp;0.2 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e were obtained by extrapolation. The radial distribution function \u003cem\u003eG\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e) was obtained from Fourier transform of the corrected \u003cem\u003eS\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) by Eq.\u0026nbsp;(\u003cspan refid=\"Equ2\" class=\"InternalRef\"\u003e2\u003c/span\u003e).\u003cdiv id=\"Equ2\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ2\" name=\"EquationSource\"\u003e\n$$\\:G\\left(r\\right)=1+\\frac{1}{2{\\pi\\:}^{2}r{\\rho\\:}_{0}}{\\int\\:}_{{Q}_{min}}^{{Q}_{max}}Q\\left\\{S\\left(Q\\right)-1\\right\\}\\text{s}\\text{i}\\text{n}\\left(Qr\\right)dQ$$\u003c/div\u003e\u003cdiv class=\"EquationNumber\"\u003e2\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ewhere \u003cem\u003eQ\u003c/em\u003e\u003csub\u003emin\u003c/sub\u003e and \u003cem\u003eQ\u003c/em\u003e\u003csub\u003emax\u003c/sub\u003e are the minimum and maximum \u003cem\u003eQ\u003c/em\u003e values (0.01 and 40 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e, respectively) available in the present experiments. The spurious ripples below 0.8 \u0026Aring; in \u003cem\u003eG\u003c/em\u003e(\u003cem\u003er\u003c/em\u003e) were corrected by back Fourier transform in a usual procedure.\u003c/p\u003e \u003cp\u003eThe interference functions \u003cem\u003eF\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e) from Eq.\u0026nbsp;(\u003cspan refid=\"Equ3\" class=\"InternalRef\"\u003e3\u003c/span\u003e) were further analyzed by EPSR method\u003csup\u003e\u003cspan citationid=\"CR41\" class=\"CitationRef\"\u003e41\u003c/span\u003e,\u003cspan citationid=\"CR42\" class=\"CitationRef\"\u003e42\u003c/span\u003e\u003c/sup\u003e to obtain more detailed structure information. Details about the EPSR method can be found elsewhere\u003csup\u003e\u003cspan citationid=\"CR43\" class=\"CitationRef\"\u003e43\u003c/span\u003e\u003c/sup\u003e. The settings and details of EPSR modeling boxes in the present work are shown in Tables S3 and S4 of SI.\u003cdiv id=\"Equ3\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ3\" name=\"EquationSource\"\u003e\n$$\\:F\\left(Q\\right)=\\left[{\\left(\\sum\\:{x}_{i}{b}_{i}\\right)}^{2}\\left(S\\left(Q\\right)-1\\right)\\right]/\\left(\\sum\\:{x}_{i}{b}_{i}^{2}\\right)$$\u003c/div\u003e\u003cdiv class=\"EquationNumber\"\u003e3\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003e \u003cb\u003eQuasielastic neutron scattering.\u003c/b\u003e The QENS experiments were performed using a time-of-flight near-backscattering spectrometer DNA at BL02 beamline of J-PARC MLF\u003csup\u003e\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e\u003c/sup\u003e. The 13 \u0026micro;eV of energy resolution using Si(111) analyzer without operating the pulse shaping chopper. The measured energy thansfer ranged from \u0026minus;\u0026thinsp;0.5 to 1.5 meV. The amplitude of the scattering vector spans over 0.125\u0026thinsp;\u0026le;\u0026thinsp;\u003cem\u003eQ\u003c/em\u003e\u0026thinsp;\u0026le;\u0026thinsp;1.825 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e. Each LiCl, NaCl, KCl, RbCl, or CsCl aqueous solution with concentration of 3 mol/kg was inserted into a double-cylindrical cell and a hybrid piston cylinder high-pressure cell for measurements at 0.1 MPa and 0.7 GPa, respectively. The double-cylindrical cell was made of aluminum with an outer diameter of an inner cylinder of 13.6 mm, and an inner diameter of an outer cylinder of 14 mm, and a thickness of a sample was 0.2 mm. The high-pressure cell consists of a fretted cylinder made of the high tensile steel (SNCM439) liner with an inner diameter of 8 mm and the Al alloy (NA700) jacket with an outer diameter of 30 mm. Each sample was inserted into a gap between a sample cylinder and a rod 0.4 mm thinner than the inner diameter of the cylinder\u003csup\u003e\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e\u003c/sup\u003e. QENS spectra \u003cem\u003eS\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e, \u003cem\u003eω\u003c/em\u003e) reflect translational and rotational motions as follows\u003csup\u003e\u003cspan citationid=\"CR44\" class=\"CitationRef\"\u003e44\u003c/span\u003e,\u003cspan citationid=\"CR45\" class=\"CitationRef\"\u003e45\u003c/span\u003e\u003c/sup\u003e:\u003cdiv id=\"Equ4\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ4\" name=\"EquationSource\"\u003e\n$$\\:S\\left(Q,\\omega\\:\\right)=exp\\left(-\\frac{{Q}^{2}\u0026lang;{\\mu\\:}^{2}\u0026rang;}{3}\\right)\\left\\{EISF\\left(Q\\right)L\\left({}_{trs}\\right)+\\left(1-EISF\\left(Q\\right)\\right)L({}_{trs}+{}_{tot})\\right\\}$$\u003c/div\u003e\u003cdiv class=\"EquationNumber\"\u003e4\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ewhere\u0026thinsp;\u0026lt;\u0026thinsp;\u003cem\u003e\u0026micro;\u003c/em\u003e\u003csup\u003e2\u003c/sup\u003e\u0026thinsp;\u0026gt;\u0026thinsp;is the mean square vibrational amplitude and EISF is the elastic incoherent scattering factor. \u003cem\u003eL\u003c/em\u003e(\u003cem\u003eГ\u003c/em\u003e) is a Lorentzian function with a half-width at half-maximum (HWHM) of \u003cem\u003eГ\u003c/em\u003e, The subscripts of \u0026lsquo;\u0026lsquo;trs\u0026rdquo; and \u0026lsquo;\u0026lsquo;rot\u0026rdquo; stand for translational and rotational motions, respectively. EISF of the rotational motion is described by the zero- and first-order Bessel functions. In the present experimental \u003cem\u003eQ\u003c/em\u003e range, \u003cem\u003eA\u003c/em\u003e\u003csub\u003e1\u003c/sub\u003e(\u003cem\u003eQ\u003c/em\u003e) could be smaller than \u003cem\u003eA\u003c/em\u003e\u003csub\u003e0\u003c/sub\u003e(\u003cem\u003eQ\u003c/em\u003e). Moreover, since the spectra which arise from the rotational motion are much wider, compared with the observable energy range of the spectrometer, the contribution from the molecular rotation is included in a background term. Therefore, we only analyzed the QENS spectra in the \u003cem\u003eQ\u003c/em\u003e-range below ~\u0026thinsp;1.0 \u0026Aring;\u003csup\u003e\u0026minus;1\u003c/sup\u003e. Thus, the QENS data was analyzed using a sum of a delta function representing the scattering from the sample cell, a Lorentzian function, and a constant background with the QENSFit program, shown in Eq.\u0026nbsp;(5)\u003csup\u003e46,47\u003c/sup\u003e.\u003cdiv id=\"Equ5\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ5\" name=\"EquationSource\"\u003e\n$$\\:S\\left(Q,E\\right)=\\left\\{{A}_{0}\\left(Q\\right)\\delta\\:\\left(E\\right)+{A}_{1}\\left(Q\\right)\\frac{1}{\\pi\\:}\\frac{\\left(Q\\right)}{\\left({E}^{2}+{\\left(Q\\right)}^{2}\\right)}\\right\\}R\\left(Q,E\\right)+BG$$\u003c/div\u003e\u003cdiv class=\"EquationNumber\"\u003e5\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ehere \u003cem\u003eS\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e, \u003cem\u003eE\u003c/em\u003e) is observed intensity. \u003cem\u003eQ\u003c/em\u003e is scattering vector. \u003cem\u003eE\u003c/em\u003e is energy transfer of scattered neutrons. \u003cem\u003eΓ\u003c/em\u003e is the HWHM of the Lorentzian function reflecting the translational diffusion of water. \u003cem\u003eR\u003c/em\u003e(\u003cem\u003eQ\u003c/em\u003e, \u003cem\u003eE\u003c/em\u003e) is the instrumental resolution function. \u003cem\u003eA\u003c/em\u003e\u003csub\u003e0\u003c/sub\u003e and \u003cem\u003eA\u003c/em\u003e\u003csub\u003e1\u003c/sub\u003e are the intensity of elastic and QENS components, respectively. \u003cem\u003eBG\u003c/em\u003e is background term.\u003c/p\u003e \u003cp\u003eThe diffusion coefficients of water molecules were obtained from a linear fitting at half-width half-maximum (HWHM) vs \u003cem\u003eQ\u003c/em\u003e\u003csup\u003e\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e\u003c/sup\u003e curve. The QENS fitting details are shown in Fig. S2-S4 and Tables S6 of SI.\u003c/p\u003e \u003cp\u003e \u003cb\u003eMolecular dynamics simulations.\u003c/b\u003e The MD simulations and trajectory analyses were performed using the GROMACS package\u003csup\u003e\u003cspan citationid=\"CR48\" class=\"CitationRef\"\u003e48\u003c/span\u003e\u003c/sup\u003e. The temperature was maintained at 298 K using the velocity-rescale thermostat\u003csup\u003e\u003cspan citationid=\"CR49\" class=\"CitationRef\"\u003e49\u003c/span\u003e\u003c/sup\u003e. The electrostatic and van der Waals interactions were treated by the Particle-Mesh-Ewald (PME)\u003csup\u003e\u003cspan citationid=\"CR50\" class=\"CitationRef\"\u003e50\u003c/span\u003e\u003c/sup\u003e and cutoff methods, respectively, with a cutoff length of 1.5 nm. According to the composition of alkali chloride aqueous solutions in EPSR modeling, the number of ions and the SPC/E\u003csup\u003e51\u003c/sup\u003e water molecules, and the box size were expanded by 30 times for the MD simulations. The ions and solvents were all described with the OPLS-AA force field\u003csup\u003e\u003cspan citationid=\"CR52\" class=\"CitationRef\"\u003e52\u003c/span\u003e\u003c/sup\u003e. Due to the polarization ability of alkali metal ions weakens from Li\u003csup\u003e+\u003c/sup\u003e to Cs\u003csup\u003e+\u003c/sup\u003e, we adopted a charge scaling approach for the ions to reflect their polarization effect\u003csup\u003e\u003cspan citationid=\"CR53\" class=\"CitationRef\"\u003e53\u003c/span\u003e\u003c/sup\u003e, as shown in Table S8. Each box was first equilibrated for 10 ns at NPT ensemble, and then simulated for 50 ns at NVT ensemble with a time step of 1 fs. The trajectory data were collected every 0.5 ps for analyses. The Visual Molecular Dynamics (VMD) program was used to realize the graphic visualizations\u003csup\u003e\u003cspan citationid=\"CR54\" class=\"CitationRef\"\u003e54\u003c/span\u003e\u003c/sup\u003e.\u003c/p\u003e \u003c/div\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003eAcknowledgements\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThis work was supported by the JSPS KAKENHI (No.\u0026nbsp;JP23550028, JP26288073,\u0026nbsp;JP19K05551),\u0026nbsp;the CAS Project for Young Scientists in Basic Research (No. YSBR-039),\u0026nbsp;and\u0026nbsp;the Innovation Platform Construction Project of Qinghai Province (2022-ZJ-T03). The neutron experiments at\u0026nbsp;the Materials and Life Science of the\u0026nbsp;J-PARC were performed under a user program (Proposal No.\u0026nbsp;2014A0119, 2017B0179,\u0026nbsp;2018B0248, 2019B0277, 2022B0184).\u0026nbsp;The authors\u0026nbsp;thank\u0026nbsp;the\u0026nbsp;PLANET and DNA\u0026nbsp;teams for their help during the experiments.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAuthor contributions\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eT. Yamaguchi and Y. Zhou designed the project. T. Yamaguchi,\u0026nbsp;T. Hattori, T. Yamada, H. Tamatsukuri, and M. Matsuura\u0026nbsp;carried out the neutron scattering and quasielastic neutron scattering experiments. T. Yamaguchi, Y. Zhou and Z. Jing analysed the experimental data. Z. Jing carried out the MD simulations and wrote the manuscript. All the authors\u0026nbsp;revised the manuscript.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eCompeting interests\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe authors declare no competing interests.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eLeberman R, Soper AK (1995) Effect of high salt concentrations on water structure. Nature 378:364\u0026ndash;366\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eHribar B, Southall NT, Vlachy V, Dill KA (2002) How ions affect the structure of water. J Am Chem Soc 124:12302\u0026ndash;12311\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eOmta AW, Kropman MF, Woutersen S, Bakker HJ (2003) Negligible effect of ions on the hydrogen-bond structure in liquid water. 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J Mol Graph 14:33\u0026ndash;38\u003c/span\u003e\u003c/li\u003e\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Alkali metal chloride, Water, High pressure, Structure and dynamics, Neutron scattering","lastPublishedDoi":"10.21203/rs.3.rs-5177737/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5177737/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eHigh-pressure aqueous saline solutions are pivotal in earth science, planetary modeling, and environmental science. Despite extensive research on the solution structure, the structure modification for solvent water induced by pressure and salt effects still need to be debated. In the present work, we adoped neutron scattering (NS), quasielastic neutron scattering (QENS), and molecular dynamics simulations (MD) to elucidate the changes in atomic-level structure and diffusion of water by applying pressure to 0.7 GPa and dissolving alkali metal ions. The peak shape and coordination numbers of the Ow⸱⸱⸱Ow (oxygen atoms of water molecules) pair distribution functions, spatial density distribution of water molecules, and the angle distribution of water oxygen atoms (\u0026ang;Ow⸱⸱⸱Ow⸱⸱⸱Ow) show that applying pressure causes a weakening of the tetrahedral hydrogen-bonded structure of solvent water due to the collapse of the second coordination shell and the increase in the number of interstitial water molecules. However, the ion effect blocks a part of the hydrogen-bonded network of water. Therefore, the modification of tetrahedral network by applying pressure and dissolving ions originates from different physical mechanisms. The water dynamics shows that the soft hydrated K\u003csup\u003e+\u003c/sup\u003e, Rb\u003csup\u003e+\u003c/sup\u003e, and Cs\u003csup\u003e+\u003c/sup\u003e at ambient conditions behave as a hard hydrated ion under gigapascal pressure. The present work is crucial for understanding geological processes in the Earth\u0026rsquo;s upper mantle and the salty ice formation in planetary science at the molecular level.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e","manuscriptTitle":"How Ions and Pressure Affect Water Structure and Dynamics?","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-10-18 07:23:14","doi":"10.21203/rs.3.rs-5177737/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"cc5ed31b-8bb0-4aa9-bfc9-1653a8cc1cfe","owner":[],"postedDate":"October 18th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":39086138,"name":"Physical sciences/Chemistry/Physical chemistry/Chemical physics"},{"id":39086139,"name":"Physical sciences/Physics/Atomic and molecular physics/Electronic structure of atoms and molecules"}],"tags":[],"updatedAt":"2024-12-04T14:31:02+00:00","versionOfRecord":[],"versionCreatedAt":"2024-10-18 07:23:14","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5177737","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5177737","identity":"rs-5177737","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}