Structure of liquid water under high pressure up to 17 GPa

Katayama, Yoshinori; Hattori, Takanori; Saitoh, Hiroyuki; Ikeda, Takashi; Aoki, Katsutoshi; Fukui, Hiroshi; Funakoshi, Kengo

doi:10.1103/physrevb.81.014109

Cited by 81 publications

(97 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is reflected in the experimental spectra by similar pre-and main-edge structures in both measurements at this density. An average number of nearest neighbors n OO ≈ 5, as well as the increase in n OO with increasing density, is in good accordance with findings from X-ray diffraction (49,50) and other MD simulation data (36,47). The average number of H-bonds as a function of density is also in line with previously reported experimental and theoretical values (48).…”

Section: Resultssupporting

confidence: 91%

Microscopic structure of water at elevated pressures and temperatures

Sahle

Sternemann

Schmidt

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

136

View full text Add to dashboard Cite

We report on the microscopic structure of water at sub-and supercritical conditions studied using X-ray Raman spectroscopy, ab initio molecular dynamics simulations, and density functional theory. Systematic changes in the X-ray Raman spectra with increasing pressure and temperature are observed. Throughout the studied thermodynamic range, the experimental spectra can be interpreted with a structural model obtained from the molecular dynamics simulations. A spatial statistical analysis using Ripley's K-function shows that this model is homogeneous on the nanometer length scale. According to the simulations, distortions of the hydrogenbond network increase dramatically when temperature and pressure increase to the supercritical regime. In particular, the average number of hydrogen bonds per molecule decreases to ≈0.6 at 600°C and p = 134 MPa.supercritical water | water structure | X-ray scattering | X-ray scattering spectroscopy

show abstract

Section: Resultssupporting

confidence: 91%

Microscopic structure of water at elevated pressures and temperatures

Sahle

Sternemann

Schmidt

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

136

View full text Add to dashboard Cite

show abstract

“…Water under high pressure (HP) has also been the subject of several investigations [2][3][4][5][6][7][8][9][10][11][12][13], as it affects fields ranging from condensed matter physics to planetary science. However, while structural [2] and vibrational properties [3] of water have been explored up to several GPa, the knowledge of water self-dynamics under high pressure lags far behind [14][15][16][17]. Information on water diffusion under HP conditions is of paramount importance for several issues in applied and fundamental science.…”

mentioning

confidence: 99%

“…As examples, the diffusion of water at pressures of few GPa, typical of the transition zone of the Earth's mantle, has a strong incidence on the processes governing intermediate-depth seismicity. New phases of water characterized by peculiar diffusive behavior, as free rotation of water molecules [12] (plastic phases), or proton free diffusion [13] (superionic phase) are predicted by computer simulations [2][3][4] at pressures of several GPa. Their characterization is essential in order to develop reliable models of planetary interiors.…”

mentioning

confidence: 99%

“…This behavior was attributed to the possible H-bond distortion and breaking under pressure [15,16]. The availability nowadays of detailed structural data of water at high temperature in the GPa range [2,6,7] showing the persistence of H bonds in these conditions, questions this interpretation. The observed decoupling seems though to be a consequence of the different way the HB network modification under pressure affects the translational and rotational motions.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Translational and Rotational Diffusion in Water in the Gigapascal Range

et al. 2013

View full text Add to dashboard Cite

First measurements of the self-dynamics of liquid water in the GPa range are reported. The GPa range has here become accessible through a new setup for the Paris-Edinburgh press specially conceived for quasielastic neutron scattering studies. A direct measurement of both the translational and rotational diffusion coefficients of water along the 400 K isotherm up to 3 GPa, corresponding to the melting point of ice VII, is provided and compared with molecular dynamics simulations. The translational diffusion is observed to strongly decrease with pressure, though its variation slows down for pressures higher than 1 GPa and decouples from that of the shear viscosity. The rotational diffusion turns out to be insensitive to pressure. Through comparison with structural data and molecular dynamics simulations, we show that this is a consequence of the rigidity of the first neighbors shell and of the invariance of the number of hydrogen bonds of a water molecule under high pressure. These results show the inadequacy of the Stokes-EinsteinDebye equations to predict the self-diffusive behavior of water at high temperature and high pressure, and challenge the usual description of hot dense water behaving as a simple liquid. DOI: 10.1103/PhysRevLett.111.185901 PACS numbers: 66.10.CÀ, 45.20.dc, 62.50.Àp, 78.70.Nx Water is, by far, the most well-known substance in nature, as essentially most of its properties have been measured with high accuracy [1], at least at atmospheric or moderate pressure. Water under high pressure (HP) has also been the subject of several investigations [2-13], as it affects fields ranging from condensed matter physics to planetary science. However, while structural [2] and vibrational properties [3] of water have been explored up to several GPa, the knowledge of water self-dynamics under high pressure lags far behind [14][15][16][17]. Information on water diffusion under HP conditions is of paramount importance for several issues in applied and fundamental science. As examples, the diffusion of water at pressures of few GPa, typical of the transition zone of the Earth's mantle, has a strong incidence on the processes governing intermediate-depth seismicity. New phases of water characterized by peculiar diffusive behavior, as free rotation of water molecules [12] (plastic phases), or proton free diffusion [13] (superionic phase) are predicted by computer simulations [2-4] at pressures of several GPa. Their characterization is essential in order to develop reliable models of planetary interiors.We developed a new setup for the Paris-Edinburgh (PE) press [18,19] adapted to quasielastic incoherent neutron scattering (QENS) measurements [20], giving access to hydrogen diffusion and water molecular reorientation in the GPa range (up to 5 GPa and 550 K). Incoherent neutron scattering is a unique probe of individual motions of atoms and, in particular, of hydrogen, due to its huge incoherent cross section, typically 2 orders of magnitude larger than in other elements. Applied to water, QENS measures the t...

show abstract

“…However, despite of a knowledge of some properties at the ambient conditions that corresponds only to narrow part of water phase diagram, the inherent structural and dynamical properties are still far from to be completely understood, that motivates to perform a large number of experimental and theoretical investigations of water [1,2,3,4,5,6,7,8,9,10,11,12,13]. Water is known as a 'system' with a rich variety of anomalous behavior related with the different phase states.…”

Section: Introductionmentioning

confidence: 99%

Vibrational features of water at the low-density/high-density liquid structural transformations

Khusnutdinoff

Мокшин

2012

Physica A: Statistical Mechanics and its Applications

View full text Add to dashboard Cite

A structural transformation in water upon compression was recently observed at the temperature T = 277 K in the vicinity of the pressure p ≈ 2 000 Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids 357, 1677 (2011)]. It was found that the transformations are related with the principal structural changes within the first two coordination shells as well as the deformation of the hydrogen-bond network. In this work we study in details the influence of these structural transformations on the vibrational molecular dynamics of water by means of molecular dynamics simulations on the basis of the model Amoeba potential (T = 290 K, p = 1.0 ÷ 10 000 Atm). The equation of state and the isothermal compressibility are found for the considered (p,T )-range. The vibrational density of states extracted for T Hz-frequency range manifests the two distinct modes, where the high-frequency mode is independent on pressure whereas the low-frequency one has the strong, non-monotonic pressure-dependence and exhibits a step-like behavior at the pressure p ≈ 2000 Atm. The extended analysis of the local structural and vibrational properties discovers that there is a strong correlation between the primary structural and vibrational aspects of the liquid-liquid structural transformation related with the molecular rearrangement within the range of the second coordination shell.

show abstract

Structure of liquid water under high pressure up to 17 GPa

Cited by 81 publications

References 41 publications

Microscopic structure of water at elevated pressures and temperatures

Microscopic structure of water at elevated pressures and temperatures

Translational and Rotational Diffusion in Water in the Gigapascal Range

Vibrational features of water at the low-density/high-density liquid structural transformations

Contact Info

Product

Resources

About