Enthalpy Change from Pure Cubic Ice I<sub>c</sub> to Hexagonal Ice I<sub>h</sub>

Tonauer, Christina Maria; Yamashita, K.; Rosso, Leonardo del; Celli, Milva; Loerting, Thomas

doi:10.1021/acs.jpclett.3c00408

Cited by 6 publications

(6 citation statements)

References 55 publications

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“…The significant decrease in wavenumber at around 167 K is attributed to the transition from ice I c to ice I h via I sd . This temperature is consistent with the reported transition temperature from ice I sd to ice I h (160–240 K) . The hydrogen bonds of ice I h is slightly stronger than that of I sd .…”

Section: Resultssupporting

confidence: 87%

Effects of Deposition Temperature on Phase Transition of Amorphous Ice

Kina,

Ono,

Yoshida

et al. 2024

J. Phys. Chem. C

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To investigate the effects of deposition temperature, T d , on the phase transition of amorphous ice with heating, the infrared spectra of ice deposited at temperatures of 6−160 K were measured. From the changing rate of the wavenumber of the O−H symmetric stretching mode with heating, the transition processes from high-density amorphous (HDA) ice to crystalline hexagonal ice I h via low-density amorphous (LDA) ice and ice I c were analyzed. The results show that the structure of the deposited ice depends on T d and is classified into six types: (i) HDA ice at T d < 20 K, (ii) a mixture of HDA and LDA ice at 20 K < T d < 80 K, (iii) LDA ice at 80 K < T d < 130 K, (iv) a mixture of LDA ice and I c at 130 K < T d < 140 K, (v) I c at 140 K < T d < 150 K, and (vi) a mixture of I c and I h at T d > ∼150 K. Furthermore, the processes of the structural transitions from the deposited ice with heating reflect T d . These results have important implications for the chemical evolution processes in interstellar molecular clouds.

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Section: Resultssupporting

confidence: 87%

Effects of Deposition Temperature on Phase Transition of Amorphous Ice

Kina,

Ono,

Yoshida

et al. 2024

J. Phys. Chem. C

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“…The density (ρlh) of ice crystal Ih was calculated to be 0.906 g/cm 3 , which is close to the experimental value of 0.917 g/cm 3 . The simulated premelting temperature (Tm) of 272.2 K is also near the experimental data of 273.15 K, and the calculated enthalpy change (H Ih ) = 14.60 kcal/mol is nearly consistent with experimental results [ 37 , 42 ]. Therefore, using the ice crystal Ih structure composed of TIP4P-ICE can adequately ensure the simulation’s realism.…”

Section: Simulation Methodologysupporting

confidence: 74%

A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface

Jiao,

Yao,

Qiu

et al. 2024

Materials

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The quasi-liquid layer (QLL), a microstructure located between ice and an adhering substrate, is critical in generating capillary pressure, which in turn influences ice adhesion behavior. This study employed molecular dynamics (MD) methods to obtain QLL thickness and utilized these measurements to estimate the adhesive strength between ice and asphalt. The research involved constructing an ice–QLL–asphalt MD model, encompassing four asphalt types and five temperature ranges from 250 K to 270 K. The QLL thickness was determined for various asphalts and temperatures using the tetrahedral order parameter gradient. Additionally, capillary pressure was calculated based on the QLL thickness and other geometric parameters obtained from the MD analysis. These findings were then compared with ice adhesion strength data acquired from pull-off tests. The results indicate that QLL thickness varies with different asphalt types and increases with temperature. At a constant temperature, the QLL thickness decreases in the order of the basal plane, primary prism plane, and secondary prism plane. Furthermore, the adhesion strength of the QLL diminishes as the temperature rises, attributed to the disruption of hydrogen bonds at lower temperatures. The greater the polarity of the asphalt’s interface molecules, the stronger the adhesion strength and binding free energy. The MD simulations of the asphalt–ice interface offer insights into the atomic-scale adhesive properties of this interface, contributing to the enhancement in QLL property prediction and calibration at larger scales.

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“…The identity of every batch was confirmed by powder X-ray diffraction (PXRD) in θ-θ geometry at ∼80 K and 1 mbar (Cu-Kα; Siemens D5000 or Bruker d8 discover, see Figure A2). Calorimetric cubicity of ice I sd was determined by differential scanning calorimetry (DSC8000 by Perkin Elmer; Tonauer et al 2023b). The nearinfrared spectroscopy method using a Büchi NIR Flex N-500 benchtop FT-NIR spectrometer is described in Tonauer et al (2021).…”

Section: Experimental Methodsmentioning

confidence: 99%

“…Especially in the temperature range between 140 and 220 K, cubic ice I c and "stacking-disordered" ice I sd (Kuhs et al 2012;Malkin et al 2015) may also appear in space. Since these two "polytypes" of ice I are metastable relative to ice I h (Tonauer et al 2023b) the detection of one or the other structure could offer more precise information on thermal history. So far, an IR spectroscopic study on ice I c in comparison with ice I h and ice I sd has not been accessible, because pure cubic ice was first experimentally realized only in 2020 (del Rosso et al 2020; Komatsu et al 2020).…”

Section: Introductionmentioning

confidence: 99%

“…The pores in amorphous solid water are known to cluster (Wu et al 2010;Bossa et al 2015) before they start to collapse ∼120 K (Mitterdorfer et al 2014). The transition from stacking-disordered ice I sd of high cubicity to hexagonal ice without any cubicity takes place in the temperature range 150-220 K (Tonauer et al 2023b). The presence of high-density amorphous ices is only possible if pressures above 1 GPa at temperatures below 180 K persist (Tonauer et al 2023a).…”

Section: Introductionmentioning

confidence: 99%

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Near-infrared Spectroscopy for Remote Sensing of Porosity, Density, and Cubicity of Crystalline and Amorphous H₂O Ices in Astrophysical Environments

Tonauer,

Köck,

Henn

et al. 2024

ApJ

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We present laboratory spectra of pure amorphous and crystalline H2O ices in the near-infrared (NIR, 1–2.5 μm/10,000–4000 cm−1) at 80–180 K. The aim of this study is to provide spectroscopic reference data that allow remotely accessing ice properties for icy objects such as icy moons, cometary ice, or Saturn rings. Specifically, we identify new spectral markers for assessing three important properties of ices in space: (i) porosity/fluffiness, (ii) bulk density of amorphous ice, and (iii) cubicity in crystalline ice. The analysis is based on the first OH-stretching overtone (2ν OH) and the combinational band at 5000 cm−1/2 μm, which are potent spectral markers for these properties. By comparison of vapor-deposited, microporous amorphous solid water, pore-free low-, high-, and very-high-density amorphous ice, we are able to separate the effect of (bulk) density from the effect of porosity on NIR-spectra of amorphous ices. This allows for clarifying a longstanding inconsistency about the density of amorphous ice vapor-deposited at low temperatures, first brought up by Jenniskens & Blake. Direct comparison of NIR spectra with powder X-ray diffractograms allows us to correlate spectral features with the number of cubic stacking layers in stacking-disordered ice Isd, ranging from fully cubic ice Ic to fully hexagonal ice Ih. We show that exposure times for instruments on the James Webb Space Telescope are in the hour range to distinguish these properties, demonstrating the usefulness of the neglected NIR spectral range for identifying ices in space.

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Enthalpy Change from Pure Cubic Ice I_c to Hexagonal Ice I_h

Cited by 6 publications

References 55 publications

Effects of Deposition Temperature on Phase Transition of Amorphous Ice

Effects of Deposition Temperature on Phase Transition of Amorphous Ice

A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface

Near-infrared Spectroscopy for Remote Sensing of Porosity, Density, and Cubicity of Crystalline and Amorphous H₂O Ices in Astrophysical Environments

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Enthalpy Change from Pure Cubic Ice Ic to Hexagonal Ice Ih

Cited by 6 publications

References 55 publications

Effects of Deposition Temperature on Phase Transition of Amorphous Ice

Effects of Deposition Temperature on Phase Transition of Amorphous Ice

A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface

Near-infrared Spectroscopy for Remote Sensing of Porosity, Density, and Cubicity of Crystalline and Amorphous H2O Ices in Astrophysical Environments

Contact Info

Product

Resources

About

Enthalpy Change from Pure Cubic Ice I_c to Hexagonal Ice I_h

Near-infrared Spectroscopy for Remote Sensing of Porosity, Density, and Cubicity of Crystalline and Amorphous H₂O Ices in Astrophysical Environments