The incompressibility and thermal expansivity of D<sub>2</sub>O ice II determined by powder neutron diffraction

Fortes, A. Dominic; Wood, Ian G.; Alfredsson, Maria; Vočadlo, Lidunka; Knight, Kevin S.

doi:10.1107/s0021889805014226

Cited by 47 publications

(65 citation statements)

References 37 publications

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“…3 The circles and the solid line drawn through them show the experimental results for heavy ice II at -48°C fitted with a Birch-Murnaghan equation. 15 from -78 to -12°C. In particular, the difference in the compressibilities of "pure" and He-filled ice II is below the error level.…”

Section: Resultsmentioning

confidence: 99%

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

2008

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Using a volumetric technique, a T-P diagram of phase transformations between the hydrogen-rich clathrate hydrate (sII phase), hydrogen-filled ice II (C 1 phase), and the liquid (L) is studied in the H 2 O-H 2 system at pressures up to 4.7 kbar and temperatures from -22 to +15°C. The volume and entropy effects of these transformations are established in the vicinity of the triple point of the L + sII + C 1 equilibrium located at P ) 3.6(1) kbar and T ) +1(1)°C. The estimated molar ratios H 2 /H 2 O of phases at the triple point are X L ) 0.04(2), X sII ) 0.32(2), and X C1 ) 0.10(2).

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Section: Resultsmentioning

confidence: 99%

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

2008

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“…38,39 It forms upon compression of ice Ih below 238 K at ∼0.2 GPa, and its region of thermodynamic stability is separated from the liquid phase by other high-pressure phases. 40,41 Ice II is a fully hydrogen-ordered form of ice with R3 space group symmetry.…”

Section: A Background: Ices Ih II V and Xiiimentioning

confidence: 99%

2D IR spectroscopy of high-pressure phases of ice

Tran

Cunha

Shephard

et al. 2017

The Journal of Chemical Physics

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We present experimental and simulated 2D IR spectra of some high-pressure forms of isotope-pure D 2 O ice and compare the results to those of ice Ih published previously [F. Perakis and P. Hamm, Phys. Chem. Chem. Phys. 14, 6250 (2012); L. Shi et al., ibid. 18, 3772 (2016)]. Ice II, ice V, and ice XIII have been chosen for this study, since this selection covers many aspects of the polymorphism of ice. That is, ice II is a hydrogen-ordered phase of ice, in contrast to ice Ih, while ice V and ice XIII are a hydrogen-disordered/ordered couple that shares essentially the same oxygen structure and hydrogenbonded network. For the transmission 2D IR spectroscopy, a novel method had to be developed for the preparation of ultrathin films (1-2 µm) of high-pressure ices with good optical quality. We also simulated 2D IR spectra based on molecular dynamics simulations connected to a vibrational exciton picture. These simulations agree with the experimental results in a semi-quantitative manner for ice II, while the same approach failed for ice V and ice XIII. From the perspective of 2D IR spectroscopy, ice II appears to be more inhomogeneously broadened than ice Ih, despite its hydrogen-order, which we attribute to the fact that ice II is structurally more complex with four distinguishable hydrogen bonds that mix due to exciton coupling. Ice V and ice XIII, on the other hand, behave as expected with the hydrogen-disordered case (ice V) being more inhomogenously broadened. Furthermore, in all hydrogen-ordered forms (ice II and ice XIII), cross peaks could be identified in the anisotropic 2D IR spectrum, whose signs reveal the relative direction of the corresponding excitonic states. Published by AIP Publishing. https://doi

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“…The comparison of the QHA result to available experimental data 21,64 at atmospheric pressure is presented in Fig. 5 for deuterated ices Ih and II.…”

Section: A Thermal Expansionmentioning

confidence: 99%

“…The experimental results for D 2 O ice at 145 K (ice Ih) 66 and 225 K (ice II) 64 are compared to the QHA expectation in Fig. 7.…”

Section: Gpamentioning

confidence: 99%

Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

Ramı́rez

Neuerburg²,

Fernández-Serra³

et al. 2012

The Journal of Chemical Physics

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Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information at a fraction of the computational cost of standard simulation methods, and at the same time permits studying quantum effects related to zero point vibrations of the atoms. Specifically we have studied the crystal volume, bulk modulus, kinetic energy, enthalpy and heat capacity of the three ice phases as a function of temperature and pressure. The flexible q-TIP4P/F model of water was employed for this study, although the results concerning the capability of the quasi-harmonic approximation are expected to be valid independently of the employed water model. The quasi-harmonic approximation reproduces with reasonable accuracy the results of quantum and classical simulations showing an improved agreement at low temperatures (T < 100 K). This agreement does not deteriorate as a function of pressure as long as it is not too close to the limit of mechanical stability of the ice phases.

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The incompressibility and thermal expansivity of D₂O ice II determined by powder neutron diffraction

Cited by 47 publications

References 37 publications

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

2D IR spectroscopy of high-pressure phases of ice

Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

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The incompressibility and thermal expansivity of D2O ice II determined by powder neutron diffraction

Cited by 47 publications

References 37 publications

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

2D IR spectroscopy of high-pressure phases of ice

Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

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The incompressibility and thermal expansivity of D₂O ice II determined by powder neutron diffraction