Ice structures, patterns, and processes: A view across the icefields

Bartels-Rausch, Thorsten; Bergeron, Vance; Cartwright, Julyan H. E.; Escribano, Rafael; Finney, John; Grothe, Hinrich; Gutiérrez, P. J.; Haapala, Jari; Kuhs, Werner F.; Pettersson, Jan B. C.; Price, S. D.; Sainz‐Díaz, C. Ignacio; Stokes, D. J.; Strazzulla, G.; Thomson, Erik S.; Trinks, Hauke; Uras-Aytemiz, Nevin

doi:10.1103/revmodphys.84.885

Cited by 302 publications

(285 citation statements)

References 596 publications

(619 reference statements)

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“…2) cause splitting (about 1.5 eV) of the 1b 2 states, and further hybridizations between 3a 1 and 1b 1 states that induce the lowering of new 3a 1 and shifting up of new 1b 1 , together with the creation of two new hybridized states (bonding 3a 1 /1b 1 and anti-bonding (3a 1 /1b 1 )* states). The lowest unoccupied states 4a 1 are also lowered in energy due to further hybridization.…”

Section: View Article Onlinementioning

confidence: 99%

“…The very narrow band indicates a strongly localized 1 ) and À1.6 eV (anti-bonding 3a 1 *) is dominated by O 2p states mixed with some H 1s character. The top valence band belongs to the non-bonding O 2p states (1b 1 ).…”

Section: View Article Onlinementioning

confidence: 99%

“…32,54,72 Water is an insulator with strong local distortions, though topologically similar to that of ice phases. [1][2][3] Correspondingly the DOS curve is composed of very localized states (Fig. 5).…”

Section: View Article Onlinementioning

confidence: 99%

“…[1][2][3][4][5] A lot of effort has been made to understand the structural and transport properties of water. At present the structures of gaseous and solid H 2 O (ice) phases are well established, based on the early work by Fowler and Bernal who proposed that (1) each H 2 O molecule can be regarded as an 'element' and (2) in building the structures of ice phases, each H 2 O element is in tetragonal coordination with hydrogen bonds (OÁ Á ÁH) of about 1.9 Å.…”

Section: Introductionmentioning

confidence: 99%

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The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

Fang

Koster

et al. 2015

Phys. Chem. Chem. Phys.

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Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry. The calculation of the electronic band gap of liquids is challenging, because the most accurate ab initio approaches can be applied only to small numbers of atoms, while large numbers of atoms are required for having configurations that are representative of a liquid. Here we show that a high-accuracy value for the electronic band gap of water can be obtained by combining beyond-DFT methods and statistical time-averaging. Liquid water is simulated at 300 K using a plane-wave density functional theory molecular dynamics (PW-DFT-MD) simulation and a van der Waals density functional (optB88-vdW).After applying a self-consistent GW correction the band gap of liquid water at 300 K is calculated as 7.3 eV, in good agreement with recent experimental observations in the literature (6.9 eV). For simulations of phase transformations and chemical reactions in water or aqueous solutions whereby an accurate description of the electronic structure is required, we suggest to use these advanced GW corrections in combination with the statistical analysis of quantum mechanical MD simulations.

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Section: View Article Onlinementioning

confidence: 99%

Section: View Article Onlinementioning

confidence: 99%

Section: View Article Onlinementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

Fang

Koster

et al. 2015

Phys. Chem. Chem. Phys.

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“…This inability of the surface to bind the water molecules has been related to surface disorder, which begins to develop on the topmost layers of ice at temperatures above 180 K, and thus ice surfaces are potentially disordered under all conditions prevailing atmospheric conditions. However, the effect of this surface disorder on the water accommodation is not currently known (Bartels-Rausch et al, 2012). Nonetheless, surface impedances corresponding to mass accommodation coefficients α ≤ 10 −4 should have been detected in the laboratory, because under such extreme conditions, the uptake even by macroscopic ice surfaces (r ∼ 1 mm) starts to display more than a doubling of characteristic uptake times.…”

Section: Comparison Of Measured and Modeled Relative Humiditymentioning

confidence: 99%

Balloon-borne match measurements of midlatitude cirrus clouds

et al. 2014

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Abstract.Observations of high supersaturations with respect to ice inside cirrus clouds with high ice water content (> 0.01 g kg −1 ) and high crystal number densities (> 1 cm −3 ) are challenging our understanding of cloud microphysics and of climate feedback processes in the upper troposphere. However, single measurements of a cloudy air mass provide only a snapshot from which the persistence of ice supersaturation cannot be judged. We introduce here the "cirrus match technique" to obtain information about the evolution of clouds and their saturation ratio. The aim of these coordinated balloon soundings is to analyze the same air mass twice. To this end the standard radiosonde equipment is complemented by a frost point hygrometer, "SnowWhite", and a particle backscatter detector, "COBALD" (Compact Optical Backscatter AerosoL Detector). Extensive trajectory calculations based on regional weather model COSMO (Consortium for Small-Scale Modeling) forecasts are performed for flight planning, and COSMO analyses are used as a basis for comprehensive microphysical box modeling (with grid scale of 2 and 7 km, respectively). Here we present the results of matching a cirrus cloud to within 2-15 km, realized on 8 June 2010 over Payerne, Switzerland, and a location 120 km downstream close to Zurich. A thick cirrus cloud was detected over both measurement sites. We show that in order to quantitatively reproduce the measured particle backscatter ratios, the smallscale temperature fluctuations not resolved by COSMO must be superimposed on the trajectories. The stochastic nature of the fluctuations is captured by ensemble calculations. Possibilities for further improvements in the agreement with the measured backscatter data are investigated by assuming a very slow mass accommodation of water on ice, the presence of heterogeneous ice nuclei, or a wide span of (spheroidal) particle shapes. However, the resulting improvements from these microphysical refinements are moderate and comparable in magnitude with changes caused by assuming different regimes of temperature fluctuations for clear-sky or cloudysky conditions, highlighting the importance of proper treatment of subscale fluctuations. The model yields good agreement with the measured backscatter over both sites and reproduces the measured saturation ratios with respect to ice over Payerne. Conversely, the 30 % in-cloud supersaturation measured in a massive 4 km thick cloud layer over Zurich cannot be reproduced, irrespective of the choice of meteorological or microphysical model parameters. The measured supersaturation can only be explained by either resorting to an unknown physical process, which prevents the ice particles from consuming the excess humidity, or -much more likely -by a measurement error, such as a contamination of the sensor housing of the SnowWhite hygrometer by a precipitation drop from a mixed-phase cloud just below the cirrus layer or from some very slight rain in the boundary layer. This uncertainty calls for in-flight checks or calibrations of hygrom...

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