Effect of high pressure on the Raman spectra of ice VIII and evidence for ice X

Hirsch, K.; Holzapfel, W. B.

doi:10.1063/1.450302

Cited by 134 publications

(89 citation statements)

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“…In connection with the above-mentioned results, we point out that Hirsch and Holzapfel 13 reported the Raman spectra of ice VIII ͑H 2 O and D 2 O͒ up to 50 GPa at 100 K in search of evidence for ice X. They reported that all the bands shift very strongly and the intensities of the 1 B 1g stretching and the Tz A 1g + T x,y E g lattice bands decrease drastically with increasing pressure; also, above 10 GPa, the 1 B 1g stretching and the Tz A 1g + Tx,y E g lattice bands disappear in the background.…”

Section: B Raman Spectroscopymentioning

confidence: 99%

“…Typically, the OH-stretching vibrational mode of H 2 O ice can be readily followed up to 22 GPa, at which point the 1 A 1g and the 3 E g stretching modes overlap the second-order Raman band of the diamond anvils. 13 The pressure was determined using the R 1 fluorescence technique. 14,15 Ice VIII was prepared by isothermally compressing water at ϳ280 K over 2 GPa so as to cross the liquid-VI-VII phase boundaries in the case of x-ray measurements or compressing ice I h at ϳ220 K over 2 GPa in order to cross the I-II-VI-VIII phase boundaries for the Raman measurements; the cell was then cooled to liquid-nitrogen temperature of 80 K. Ice VIII can be cooled to lower temperatures without phase change.…”

Section: Experimental Methodsmentioning

confidence: 99%

“…For example, Raman frequencies measured at 3 GPa and above do not extrapolate down to the ambient pressure values obtained from decompressed recovered samples. 13,16 A phase ͑called VIIIЈ͒ having no change in space group relative to ice VIII was proposed on the basis of neutron-scattering measurements when the pressure was lowered below 4 GPa at 85 K. 7 The observation suggested that the transition may be second or higher order. However, subsequent first-principles calculations did not show an abrupt change in the A 1g internal symmetric OH-stretching mode near the region of the structural relaxation.…”

Section: B Raman Spectroscopymentioning

confidence: 99%

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High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

Yoshimura

Stewart

Somayazulu

et al. 2006

The Journal of Chemical Physics

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In situ high-pressure/low-temperature synchrotron x-ray diffraction and optical Raman spectroscopy were used to examine the structural properties, equation of state, and vibrational dynamics of ice VIII. The x-ray measurements show that the pressure-volume relations remain smooth up to 23 GPa at 80 K. Although there is no evidence for structural changes to at least 14 GPa, the unit-cell axial ratio c∕a undergoes changes at 10–14 GPa. Raman measurements carried out at 80 K show that the νTzA1g+νTx,yEg lattice modes for the Raman spectra of ice VIII in the lower-frequency regions (50–800cm−1) disappear at around 10 GPa, and then a new peak of ∼150cm−1 appears at 14 GPa. The combined data provide evidence for a transition beginning near 10 GPa. The results are consistent with recent synchrotron far-IR measurements and theoretical calculations. The decompressed phase recovered at ambient pressure transforms to low-density amorphous ice when heated to ∼125K.

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Section: B Raman Spectroscopymentioning

confidence: 99%

Section: Experimental Methodsmentioning

confidence: 99%

Section: B Raman Spectroscopymentioning

confidence: 99%

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High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

Yoshimura

Stewart

Somayazulu

et al. 2006

The Journal of Chemical Physics

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“…In particular, experimental and theoretical studies on high pressure ice have shown quantum tunneling of protons in ice VII(47, 51) while higher pressure ices such as ice X exhibit symmetric hydrogen bonds, where the protons are located halfway between two water molecules (51,86,87). The adsorption of water on solid surfaces is an area that has received considerable attention from the surface science community(88-90) and on some 13 surfaces water molecules can be forced into close proximity because of their interaction with the substrate.…”

Section: Tunneling and Proton Delocalization Effectsmentioning

confidence: 99%

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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Nuclear quantum effects influence the structure and dynamics of hydrogen bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water's 2 properties. These have been combined with theoretical developments such as the introduction of the competing quantum effects principle that allows the subtle interplay of water's quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water's isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in the area.3

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“…Advantage of using MH-III for studying the centering is that it is expected to occur at much lower pressure than that of pure ice (ice VII-ice X transition) [10,11,12,13,14,15,16,17,18,19,20], which may make the difficult high-pressure experiments easier. In the following, we calculate the crystal structure and vibrational spectra of MH-III by using the density functional theory, so that we can predict and analyze experimental results.…”

mentioning

confidence: 99%

Methane hydrate under high pressure

Iitaka

Ebisuzaki

2003

Phys. Rev. B

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The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that ionization of hydrogen-bonded water molecules occurs around 40GPa and centering or symmetrization of hydrogen-bonds occurs around 70 GPa. These pressures are much lower compared with ioninzation around 55 GPa and centering around 100 GPa in pure ice. The transition may be observed with low-temperature IR/Raman spectroscopy of OH stretching modes or neutron diffraction. PACS numbers: 62.50.+p,71.15.Pd Methane hydrate (MH), known as Burning Ice, is a special class of ice that contains methane molecules in cages or networks of hydrogen bonded water molecules. Low pressure phase of methane hydrate (MH-I) forms sI structure of cages [1]. MH-I, abundant in the deep ocean, has been attracting attention of the industry as a key material of new energy resource, whose amount is estimated twice as much as the total fossil fuel reserve [1].MH is also known as an important material for understanding the mystery of the atmosphere of Titan, the largest satellite of Saturn. The conventional theory [2] could not explain abundant methane gas in Titan's atmosphere because MH-I inside Titan was assumed to decompose into ice and methane around 1 or 2 GPa, and escape to the atmosphere to be photodecomposed in early stage of Titan's history. To understand this mystery is one of the goals of the Cassini-Huygens spacecraft, which started its journey in 1997 and will arrive at Saturn system in 2004 [3].On the earth, in 2001, Loveday et al. [4,5] discovered new phases of MH by X-ray and neutron diffraction experiments under high pressure: MH-I transforms to MH-II ( sH cage structure) at 1 GPa, and then to MH-III phase (orthorhombic filled ice structure) at 2 GPa, which survives at least up to 10 GPa. Other researchers reported similar high pressure phases [6,7]. Recently Hirai et al. [8] reported that MH-III survives up to 42 GPa at room temperature. Shimizu et al. [9] have measured the site-and pressure-dependence of CH-and OH-vibration frequencies in these phases up to 5.2 GPa. Discovery of these high pressure phases allows us a new explanation of abundant methane gas in Titan's atmosphere: methane gas may be reserved in thick layers of MH-III under Titan's surface and gradually emit to the atmosphere from the reservoir [4]. * Electronic address: tiitaka@riken.jp; URL: http://atlas.riken.go.jp/~iitakaIn this article, we focus on the features of MH-III as a promising material for investigateing centering or symmetrization of hydrogen bonds between water molecules. Advantage of using MH-III for studying the centering is that it is expected to occur at much lower pressure than that of pure ice (ice VII-ice X transition) [10,11,12,13,14,15,16,17,18,19,20], which may make the difficult high-pressure experiments easier. In the following, we calculate the crystal structure and vibrational spectra of MH-III by ...

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Effect of high pressure on the Raman spectra of ice VIII and evidence for ice X

Cited by 134 publications

References 16 publications

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Methane hydrate under high pressure

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