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DOE OSTI2025

Structure of ice VII with Hirshfeld atom refinement

In the refinement of the crystal structures of ice, the best results obtained so far have been with neutron diffraction because the most troublemaking aspects are the hydrogen atoms. In nine out of twenty ice structures, the hydrogen atoms are disordered, which makes proper refinement more difficult. In our previous paper describing the structure of ice VI we proved that, using Hirshfeld atom refinement (HAR) based on synchrotron X-ray data, it is possible to obtain results comparable with those from neutron experiments. In this work, we investigate another structure of high-pressure disordered ice, cubo-ice (ice VII). Single crystals of cubo-ice were grown under pressure in diamond anvil cells. X-ray diffraction measurements were conducted at a synchrotron source facility (APS, University of Chicago, USA) as well as on our regular in-house laboratory diffractometer with Ag radiation. The data collected were further refined with HAR. Comparison of the structural parameters obtained with those derived from neutron diffraction showed very good agreement in terms of bond lengths and fairly good agreement in terms of hydrogen atom ADPs. We were also able to perform unconstrained refinements with various split-atom models.

Chemistry↗

DOE OSTI2023

Quasi-Steady Simulation of Glaze Ice Accretion and Heat Transfer in the Supercooled Large Droplet Regime in Atmospheric Turbulent Air Flow

Abstract To avoid the use of a computationally intensive full unsteady simulation while providing an accurate solution, a quasi-steady simulation has been performed to study glaze and mixed ice accretion in the supercooled large droplet (SLD) regime in turbulent flow of atmospheric air. We have attempted to find the minimum time-step necessary to adequately simulate the icing process on an airfoil surface. Based on node displacement, a mesh morphing scheme has been adopted in the computations to account for the moving boundaries that are caused by the continuous ice buildup. We have modeled ice accretion on an airfoil surface for a time period of 232 s using several time steps. At each time-step we solved the steady-state conservation equations for the air and droplet phases and then used the results as initial conditions for the next time position. The magnitude of the time-step ranged from a least accurate two-shot simulation (where the time-step is 116 s) to a most accurate 2320-shot simulation (where the time-step is 0.1 s). In-between these two extreme time steps, we have performed a three-shot simulation (where the time-step is 77.33 s), a four-shot simulation (where the time-step is 58 s), a six-shot simulation (where the time-step is 38.67 s), a 46-shot simulation (where the time-step is 5 s), and a 232-shot simulation (where the time-step is 1 s). We have done so to find out the degree of accuracy (or inaccuracy) of the multishot simulation approach and to find out the appropriate time-step needed for a successful and valid quasi-steady simulation. A valid quasi-steady simulation needs to use a time-step that is small enough to reproduce the full time-dependent solution within a very small error band. We have found that both the 1 s and the 0.1 s time steps produce virtually identical results. This is the primary litmus test that proves the validity of the quasi-steady-state assumption. The results adopted in this paper are thus all based on the more conservative 0.1 s time-step. In the process of performing the simulations, remeshing was required in order to maintain the grid density in zones of high curvature to be able to capture the full physics in those zones. After successfully modeling glaze ice accretion over the airfoil surface using the 0.1 s quasi-steady simulation approach, the effects of supercooled large droplets (SLDs) impacting the surface have been examined and presented in terms of the variation of the local collection efficiency, the water film thickness, and the heat transfer rate. Examination of the variation of the angle that the ice horn makes with the airfoil chord line demonstrated a 20% improvement in angle prediction when the time-step is reduced from 116 s to 0.1 s. The analysis also reveals a 12% or 8.5% increase in the maximum collection efficiency, βmax, depending on whether the value of the liquid water content (LWC) has been doubled from 0.5 g/m3 to 1 g/m3, or the value of the freestream velocity has been doubled from 75 m/s to 150 m/s, respectively. Because of the need to monitor the local collection efficiency and convective heat fluxes at each shot (regardless of the number of shots employed), the approach adopted here was found to be effective in successively and successfully reproducing the curvature of the glaze ice horn.

Engineering↗

DOE OSTI2021

Landscape evolution under the southern Laurentide Ice Sheet

Subglacial landscapes, revealed in regions of recent ice-sheet retreat, provide a window into ice-sheet dynamics and interactions with evolving subglacial topography. Here, we document landscape evolution beneath the southern Laurentide Ice Sheet of North America since the end of the Pliocene, 2.6 million years (Ma) ago, by reconstructing the isostatically adjusted preglacial surface and modern bedrock topography at 250 m horizontal resolution. We use flow routing to reconstruct drainage networks and river longitudinal profiles, revealing the pattern and extent of their glacially forced reorganization. The overall mean Quaternary (2.6 Ma ago to present) erosion rate is 27 m/Ma, rising within ice-streaming corridors to 35 m/Ma (and locally reaching 400 m/Ma) and falling to 22 m/Ma in non–ice-streaming regions. Our results suggest that subglacial erosion was sufficient to lower the southern Laurentide Ice Sheet into warmer environments, thereby enhancing ablation and reducing ice-sheet extent over time.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Protecting ice from melting under sunlight via radiative cooling

As ice plays a critical role in various aspects of life, from food preservation to ice sports and ecosystem, it is desirable to protect ice from melting, especially under sunlight. The fundamental reason for ice melt under sunlight is related to the imbalanced energy flows of the incoming sunlight and outgoing thermal radiation. Therefore, radiative cooling, which can balance the energy flows without energy consumption, offers a sustainable approach for ice protection. Here, we demonstrate that a hierarchically designed radiative cooling film based on abundant and eco-friendly cellulose acetate molecules versatilely provides effective and passive protection to various forms/scales of ice under sunlight. This work provides inspiration for developing an effective, scalable, and sustainable route for preserving ice and other critical elements of ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

As above, not so below: Ion fractionation in planetary analog ices

The geophysical evolution and astrobiological potential of ocean worlds are indelibly linked to the chemical compositions of their oceans and ice shells. In the absence of direct measurements, empirical estimates of subsurface ocean compositions have relied on the assumption that the ionic compositions of ice shell surfaces are representative of their underlying ocean compositions. Here, we present experimental results demonstrating that ion fractionation—the differential entrainment of ion species in forming ices—is likely a prevalent process on ocean worlds, suggesting that planetary ice shell compositions do not directly reflect their underlying ocean compositions. We measure in-ice depletions and amplifications of relative ion concentrations ranging between −40 and +77%, compared to the parent fluid composition. Although this may complicate the interpretation of spacecraft data, ion fractionation provides a mechanism for generating compositionally diverse ices that could help explain the geological complexity of planetary ice shells.

58 GEOSCIENCES↗

DOE OSTI2023

Thermal equation of state of ice-VII revisited by single-crystal X-ray diffraction

Abstract Ice-VII is a high-pressure polymorph of H2O ice and an important mineral widely present in many planetary environments, such as in the interiors of large icy planetary bodies, within some cold subducted slabs, and in diamonds of deep origin as mineral inclusions. However, its stability at high pressures and high temperatures and thermoelastic properties are still under debate. In this study, we synthesized ice-VII single crystals in externally heated diamond-anvil cells and conducted single-crystal X-ray diffraction experiments up to 78 GPa and 1000 K to revisit the high-pressure and high-temperature phase stability and thermoelastic properties of ice-VII. No obvious unit-cell volume discontinuity or strain anomaly of the high-pressure ice was observed up to the highest achieved pressures and temperatures. The volume-pressure-temperature data were fitted to a high-temperature Birch-Murnaghan equation of state formalism, yielding bulk modulus KT0 = 21.0(4) GPa, its first pressure derivative KT0′ = 4.45(6), dK/dT = –0.009(4) GPa/K, and thermal expansion relation αT = 15(5) × 10–5 + 15(8) × 10–8 × (T – 300) K–1. The determined phase stability and thermoelastic properties of ice-VII can be used to model the inner structure of icy cosmic bodies. Combined with the thermoelastic properties of diamonds, we can reconstruct the isomeke P-T paths of ice-VII inclusions in diamond from depth, offering clues on the water-rich regions in Earth’s deep mantle and the formation environments of those diamonds.

Geochemistry & Geophysics↗

DOE OSTI2024

Evaluation of Ice Nucleating Particles and Their Sources in the Central Arctic during MOSAiC

The Arctic is warming faster than any other region on Earth, causing glaciers to melt, frozen ground to thaw, and the Arctic Ocean's ice to shrink. These consequential changes induce feedback loops that exacerbate warming and affect weather and climate worldwide. Microscopic airborne particles called "aerosols" and clouds in the sky are crucial for regulating heat and light reaching the Arctic surface. However, the magnitude of their effects is not adequately quantified, especially in the central Arctic, where they impact temperatures directly over the sea ice. Unique aerosols called "ice nucleating particles" (INPs), which play a significant role in cloud ice production, remain understudied. Understanding how ice forms in clouds is critical in the Arctic, as it affects cloud lifespan, interactions with heat and light, and precipitation. In this project, we conducted the first-ever observations of INPs in the middle of the Arctic over a whole year, covering the entire period when sea ice grows and melts. Furthermore, these are the first observations of INPs in different size ranges throughout the year, anywhere in the world. We use DNA sequencing to evaluate the presence of various types of microorganisms, while INP measurements on seawater, sea ice, snow, and meltwater samples help assess potential local Arctic sources of INPs. The results from this work are currently being used to improve the accuracy of Arctic cloud formation in various models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Fast Evaluation of Aircraft Icing Severity Using Machine Learning Based on XGBoost

Aircraft icing represents a serious hazard in aviation which has caused a number of fatal accidents over the years. In addition, it can lead to substantial increase in drag and weight, thus reducing the aerodynamics performance of the airplane. The process of ice accretion on a solid surface is a complex interaction of aerodynamic and environmental variables. The complex relationship makes machine learning-based methods an attractive alternative to traditional numerical simulation-based approaches. In this study, we introduce a purely data-driven approach to find the complex pattern between different flight conditions and aircraft icing severity prediction. The supervised learning algorithm Extreme Gradient Boosting (XGBoost) is applied to establish the prediction framework which makes prediction based on any set of observations. The input flight conditions for the proposed prediction framework are liquid water content, droplet diameter and exposure time. The proposed approach is demonstrated in three cases: maximum ice thickness prediction, icing area prediction and icing severity level evaluation. Performance comparison studies and error analysis are also conducted to verify the effectiveness and performance of the proposed method. Results show that the proposed method has reasonable capability in evaluating aircraft icing severity.

Li, Sibo (ORCID:000000021705844X)↗

DOE OSTI2020

Ship-based measurements of ice nuclei concentrations over the Arctic, Atlantic, Pacific and Southern oceans

Ambient concentrations of ice-forming particles measured during ship expeditions are collected and summarised with the aim of determining the spatial distribution and variability in ice nuclei in oceanic regions. The presented data from literature and previously unpublished data from over 23 months of ship-based measurements stretch from the Arctic to the Southern Ocean and include a circumnavigation of Antarctica. In comparison to continental observations, ship-based measurements of ambient ice nuclei show 1 to 2 orders of magnitude lower mean concentrations. To quantify the geographical variability in oceanic areas, the concentration range of potential ice nuclei in different climate zones is analysed by meridionally dividing the expedition tracks into tropical, temperate and polar climate zones. We find that concentrations of ice nuclei in these meridional zones follow temperature spectra with similar slopes but vary in absolute concentration. Typically, the frequency with which specific concentrations of ice nuclei are observed at a certain temperature follows a log-normal distribution. A consequence of the log-normal distribution is that the mean concentration is higher than the most frequently measured concentration. Finally, the potential contribution of ship exhaust to the measured ice nuclei concentration on board research vessels is analysed as function of temperature. We find a sharp onset of the influence at approximately -36 °C but none at warmer temperatures that could bias ship-based measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A radar view of ice microphysics and turbulence in Arctic cloud systems

Ice microphysical processes are inherently complex because of their sensitivity to temperature and humidity, the diversity of ice crystal habits, and their interaction with supercooled liquid water (SCL) and turbulence. Long-term surface-based radar observations have been systematically used to unravel the different processes that affect ice particle growth. In this study, we present a statistical analysis of 6.5 years of Ka-band radar observations in Arctic cloud systems, combined with thermodynamic profiles derived from radiosonde measurements. For the first time, ice particle growth and sublimation – diagnosed from vertical gradients of radar reflectivity and mean Doppler velocity – are systematically mapped across a broad range of temperature and moisture conditions. These vertical gradients correspond closely to saturation levels relative to ice and exhibit a strong temperature dependence in supersaturated regions. Notably, distinct signatures near −15 °C are indicative of dendritic growth. Turbulence, quantified via the eddy dissipation rate (EDR), is most frequently observed in regions containing SCL. The co-occurrence of SCL and elevated turbulence results in significantly enhanced ice particle growth compared to conditions in which either is present alone. This work provides new observational constraints that are critical for improving the representation of ice microphysics in atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

East Antarctic Ice Sheet variability in the central Transantarctic Mountains since the mid Miocene

The response of the East Antarctic Ice Sheet to warmer-than-present climate conditions has direct implications for projections of future sea level, ocean circulation, and global radiative forcing. Nonetheless, it remains uncertain whether the ice sheet is likely to undergo net loss due to amplified melting coupled with dynamic instabilities or whether such losses will be balanced, or even offset, by enhanced accumulation under a higher-precipitation regime. The glacial depositional record from the central Transantarctic Mountains (TAM) provides a robust geologic means to reconstruct the past behaviour of the East Antarctic Ice Sheet, including during periods thought to have been warmer than today, such as the mid-Pliocene Warm Period (~3.3–3.0 Ma). This study describes a new surface-exposure-dated moraine record from Otway Massif in the central TAM spanning the last ~9 Myr and synthesises these data in the context of previously published moraine chronologies constrained with cosmogenic nuclides. The resulting record, although fragmentary, represents the majority of direct and unambiguous terrestrial evidence for the existence and size of the East Antarctic Ice Sheet during the last 14 Myr, and it thus provides new insight into the long-term relationship between the ice sheet and global climate. At face value, the existing TAM moraine record does not exhibit a clear signature of the mid-Pliocene Warm Period, thus precluding a definitive verdict on the East Antarctic Ice Sheet's response to this event. In contrast, an apparent hiatus in moraine deposition both at Otway Massif and the neighbouring Roberts Massif suggests that the ice sheet surface in the central TAM was potentially lower than present during the late Miocene and earliest Pliocene.

58 GEOSCIENCES↗

DOE OSTI2022

Modeling the small-scale deposition of snow onto structured Arctic sea ice during a MOSAiC storm using snowBedFoam 1.0.

The remoteness and extreme conditions of the Arctic make it a very difficult environment to investigate. In these polar regions covered by sea ice, the wind is relatively strong due to the absence of obstructions and redistributes a large part of the deposited snow mass, which complicates estimates for precipitation hardly distinguishable from blowing or drifting snow. Moreover, the snow mass balance in the sea ice system is still poorly understood, notably due to the complex structure of its surface. Quantitatively assessing the snow distribution on sea ice and its connection to the sea ice surface features is an important step to remove the snow mass balance uncertainties (i.e., snow transport contribution) in the Arctic environment. In this work we introduce snowBedFoam 1.0., a physics-based snow transport model implemented in the open-source fluid dynamics software OpenFOAM. We combine the numerical simulations with terrestrial laser scan observations of surface dynamics to simulate snow deposition in a MOSAiC (Multidisciplinary Drifting Observatory for the Study of Arctic Climate) sea ice domain with a complicated structure typical for pressure ridges. The results demonstrate that a large fraction of snow accumulates in their vicinity, which compares favorably against scanner measurements. However, the approximations imposed by the numerical framework, together with potential measurement errors (precipitation), give rise to quantitative inaccuracies, which should be addressed in future work. The modeling of snow distribution on sea ice should help to better constrain precipitation estimates and more generally assess and predict snow and ice dynamics in the Arctic.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Results of the third Marine Ice Sheet Model Intercomparison Project (MISMIP+)

We present the result of the third Marine Ice Sheet Model Intercomparison Project, MISMIP+. MISMIP+ is intended to be a benchmark for ice-flow models which include fast sliding marine ice streams and floating ice shelves and in particular a treatment of viscous stress that is sufficient to model buttressing, where upstream ice flow is restrained by a downstream ice shelf. A set of idealized experiments first tests that models are able to maintain a steady state with the grounding line located on a retrograde slope due to buttressing and then explore scenarios where a reduction in that buttressing causes ice stream acceleration, thinning, and grounding line retreat. The majority of participating models passed the first test and then produced similar responses to the loss of buttressing. We find that the most important distinction between models in this particular type of simulation is in the treatment of sliding at the bed, with other distinctions – notably the difference between the simpler and more complete treatments of englacial stress but also the differences between numerical methods – taking a secondary role.

58 GEOSCIENCES↗

DOE OSTI2022

Can changes in deformation regimes be inferred from crystallographic preferred orientations in polar ice?

Creep due to ice flow is generally thought to be the main cause for the formation of crystallographic preferred orientations (CPOs) in polycrystalline anisotropic ice. However, linking the development of CPOs to the ice flow history requires a proper understanding of the ice aggregate's microstructural response to flow transitions. In this contribution the influence of ice deformation history on the CPO development is investigated by means of full-field numerical simulations at the microscale. We simulate the CPO evolution of polycrystalline ice under combinations of two consecutive deformation events up to high strain, using the code VPFFT (visco-plastic fast Fourier transform algorithm) within ELLE. A volume of ice is first deformed under coaxial boundary conditions, which results in a CPO. The sample is then subjected to different boundary conditions (coaxial or non-coaxial) in order to observe how the deformation regime switch impacts the CPO. The model results indicate that the second flow event tends to destroy the first, inherited fabric with a range of transitional fabrics. However, the transition is slow when crystallographic axes are critically oriented with respect to the second imposed regime. Therefore, interpretations of past deformation events from observed CPOs must be carried out with caution, particularly in areas with complex deformation histories.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Antarctic ice sheet model comparison with uncurated geological constraints shows that higher spatial resolution improves deglacial reconstructions

Accurately reconstructing past changes to the shape and volume of the Antarctic ice sheet relies on the use of physically based and thus internally consistent ice sheet modeling, benchmarked against spatially limited geologic data. The challenge in model benchmarking against geologic data is diagnosing whether model-data misfits are the result of an inadequate model, inherently noisy or biased geologic data, and/or incorrect association between modeled quantities and geologic observations. In this work we address this challenge by (i) the development and use of a new model-data evaluation framework applied to an uncurated data set of geologic constraints, and (ii) nested high-spatial-resolution modeling designed to test the hypothesis that model resolution is an important limitation in matching geologic data. While previous approaches to model benchmarking employed highly curated datasets, our approach applies an automated screening and quality control algorithm to an uncurated public dataset of geochronological observations (specifically, cosmogenic-nuclide exposure-age measurements from glacial deposits in ice-free areas). This optimizes data utilization by including more geological constraints, reduces potential interpretive bias, and allows unsupervised assimilation of new data as they are collected. We also incorporate a nested model framework in which high-resolution domains are downscaled from a continent-wide ice sheet model. We highlight the application of this framework by applying these methods to a small ensemble of deglacial ice-sheet model simulations, and demonstrate that the nested approach improves the ability of model simulations to match exposure age data collected from areas of complex topography and ice flow. We develop a range of diagnostic model-data comparison metrics to provide more insight into model performance than possible from a single-valued misfit statistic, showing that different metrics capture different aspects of ice sheet deflation.

Geosciences↗

DOE OSTI2022

Ice nucleating particle concentrations measured by the CSU-CFDC during the AGINSGP field experiment

Real-time, immersion mode ambient ice nucleating particle (INP) concentrations were measured at ARM’s Southern Great Plains (SGP) site during the AGINSGP field experiment using a continuous flow diffusion chamber (CFDC) from Colorado State University (CSU). The CSU-CFDC is an ice-thermal gradient diffusion chamber that optically detects the freezing of single aerosol particles (Rogers 1988; Rogers et al. 2001; and Eidhammer et al. 2010). The instrument was located in the guest instrument facility (GIF) and measured INP concentrations from April 8th to April 29th. Air was drawn into the GIF through custom aluminum stack inlets (6” inner diameter) attached vertically to the outer GIF wall and the GIF outside platform. A blower pulled air through the stacks at a velocity of 1 m/s. Aerosol instruments subsampled via wall ports, through either 3/8” or 1/4" copper lines, depending on sample flow of the instrument. Rogers, D. C., Development of a continuous flow thermal gradient diffusion chamber for ice nucleation studies, Atmospheric Research, 22(2), 149-181, doi:10.1016/0169-8095(88)90005-1, 1988. Rogers, D. C., P. J. DeMott, S. M. Kreidenweis and Y. Chen, A continuous flow diffusion chamber for airborne measurements of ice nuclei, J. Atmos. Oceanic Technol., 18, 725-741, doi:10.1175/1520-0426(2001)018<0725:ACFDCF>2.0.CO;2, 2001. Eidhammer, T., DeMott, P. J., Prenni, A. J., Petters, M. D., Twohy, C. H., Rogers, D. C., Stith, J., Heymsfield, A., Wang, Z., Haimov, S., French, J., Pratt, K., Prather, K., Murphy, S., Seinfeld, J., Subramanian, R., and Kreidenweis, S. M., Ice initiation by aerosol particles: Measured and predicted ice nuclei concentrations versus measured ice crystal concentrations in an orographic wave cloud, J. Atmos. Sci., 67, 2417-2436, doi:10.1175/2010JAS3266.1, 2010

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Explicitly determined sea ice emissivity and emission temperature over the Arctic for surface–sensitive microwave channels

Data assimilation of satellite microwave measurements is one of the important keys to improving weather forecasting over the Arctic region. However, the use of surface-sensitive microwave-sounding channel measurements for data assimilation or retrieval has been limited, especially during winter, due to the poorly constrained sea ice emissivity. In this study, aiming at more use of those channel measurements in the data assimilation, we propose an explicit method for specifying the surface radiative boundary conditions (namely emissivity and emitting layer temperature of snow and ice). These were explicitly determined with a radiative transfer model for snow and ice and with snow/ice physical parameters (i.e., snow/ice depths and vertical distributions of temperature, density, salinity, and grain size) simulated from the thermodynamically-driven snow/ice growth model. Here we conducted 1-D Var experiments in order to examine whether this approach can help to use the surface-sensitive microwave temperature channel measurements over the Arctic sea ice region for data assimilation. Results show that (1) the surface-sensitive microwave channels can be used in the 1-D Var retrieval, and (2) the specification of the radiative boundary condition at the surface using the snow/sea ice emission model can significantly improve the atmospheric temperature retrieval, especially in the lower troposphere (500 hPa to surface). The successful retrieval suggests that useful information can be extracted from surface-sensitive microwave-sounding channel radiances over sea ice surfaces through the explicit determination of snow/ice emissivity and emitting layer temperature.

1-D Var retrieval↗

DOE OSTI2023

Surface premelting of ice far below the triple point

Premelting of ice, a quasi-liquid layer (QLL) at the surface below the melting temperature, was first postulated by Michael Faraday 160 y ago. Since then, it has been extensively studied theoretically and experimentally through many techniques. Existing work has been performed predominantly on hexagonal ice, at conditions close to the triple point. Whether the same phenomenon can persist at much lower pressure and temperature, where stacking disordered ice sublimates directly into water vapor, remains unclear. Herein, we report direct observations of surface premelting on ice nanocrystals below the sublimation temperature using transmission electron microscopy (TEM). Similar to what has been reported on hexagonal ice, a QLL is found at the solid-vapor interface. It preferentially decorates certain facets, and its thickness increases as the phase transition temperature is approached. In situ TEM reveals strong diffusion of the QLL, while electron energy loss spectroscopy confirms its amorphous nature. More significantly, the premelting observed in this work is thought to be related to the metastable low-density ultraviscous water, instead of ambient liquid water as in the case of hexagonal ice. This opens a route to understand premelting and grassy liquid state, far away from the normal water triple point.

58 GEOSCIENCES↗