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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ice-slurry production for solar-ice systems using supercooling with an in-stream crystallizer

Using ice slurry produced from supercooled water with an in-stream crystallizer opens a new path for solarice systems, increasing efficiency and reducing investment cost compared to ice-on-coil systems. Power needs are decoupled from the stored energy since the heat exchangers are not evenly distributed in the ice storage vessel but directly placed as the heat pump evaporator, which depends on the heat pump capacity and not on the ice storage volume. The novel ice storage design can serve as a heat source for a heat pump, where its evaporator is used to supercool water below 0 °C, or for refrigeration. The supercooled water at a temperature around −2 °C, maintained in a meta-stable liquid state, is triggered to nucleate in an in-stream crystallizer. The current design of the ice crystallizer allows for continuous operation of the system and scalability. Experimental results obtained with a gasketed plate heat exchanger used to supercool water and an in-stream crystallizer operated at a power of up to 6.5 kW are presented.

Thamm, Ann-Katrin↗
DOE OSTI2025

Enhanced polymorph metastability drives glycine nucleation in aqueous salt solutions

Crystal nucleation from aqueous solutions influences countless geological, biochemical, astrophysical, environmental, and materials science–related phenomena, including ice formation, the manufacturing of active pharmaceutical ingredients, development of diseases such as Alzheimer’s and the origin of life itself. Understanding and controlling nucleation is essential for designing materials with specific properties, developing strategies to inhibit or promote crystallization in various contexts and preventing pathological aggregation in neurodegenerative diseases. Similar to the protein structure prediction problem—where a single amino acid sequence can in theory adopt one most stable conformation but in practice may sample multiple competing conformations—crystal nucleation faces a parallel challenge: the same chemical species can form diverse polymorphs under different environmental conditions (e.g., temperature, pressure, solvent). Each polymorph presents its own set of physical and chemical properties, highlighting the importance of understanding and controlling polymorph selection in fields ranging from pharmaceuticals to materials design. Despite advances in experimental and computational methods for studying phase transitions and polymorph stability, nucleation remains challenging due to its nanoscale nature. Furthermore, in practical settings, salts and impurities can further influence crystal nucleation in diverse contexts, from scaling in pipelines and desalination plants to the durability of concrete and the efficiency of battery materials. This can lead to the formation of polymorphs that may differ from the most stable phase in pure solutions. Or, even though the final structure might appear same irrespective of whether the environment contained impurities or not, the mechanism through which it was formed might be completely different and not intuitive.

Wang, Ruiyu [University of Maryland, College Park,↗
DOE OSTI2023

Orographic Cirrus and Its Radiative Forcing in NCAR CAM6

Cirrus clouds play an important role in the Earth's radiative energy budget, thereby affecting the climate state and climate change. Orographic gravity wave (OGW)-induced sub-grid scale vertical velocity (i.e., cooling rate) is not resolved by large-scale models and its impact on ice formation in cirrus clouds is not well quantified. In this study, one sub-grid scale OGW scheme (e.g., McFarlane) is used in the Community Atmosphere Model version 6 (CAM6) to generate vertical velocity variance (σw) for cirrus formation. Results from the default model and simulations with the OGW-induced σw are evaluated against the DOE ARM Small Particles in Cirrus (SPARTICUS) campaign observations. The OGW based on the McFarlane scheme increases the sub-grid scale σw over mountains compared to the default model and improves the model agreement with the SPARTICUS observations. Larger σ w due to OGWs can trigger more frequent homogeneous nucleation in orographic cirrus and generates a higher number concentration of ice crystals observed during the SPARTICUS campaign. Moreover, our evaluation of the model simulations against satellite observations indicates that the McFarlane scheme generates high in-cloud ice number concentrations (>200 L -1 ) in the upper troposphere over mountains and high plateaus at mid- and high-latitudes of the winter hemisphere as shown in the observations. More ice crystals with smaller sizes absorb more infrared radiation (+0.523 ± 0.125 W m -2 ). The net radiative cloud forcing change at the top of the atmosphere is +0.330 W m -2 due to the orographic cirrus.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Aerosol-deep convection interaction based on joint cell-thermal tracking in Large Eddy Simulations during the TRACER campaign

In cumulus clouds, aerosol concentrations control cloud droplet concentrations, modifying cloud radiative properties, precipitation processes, and cloud electrification. However, mechanisms of aerosol-deep convection interactions are not well understood due to complex cloud dynamics and microphysics. We investigate the interaction of aerosols with isolated deep convection using Large Eddy Simulations of two cases during the TRacking Aerosol Convection interactions ExpeRiment (TRACER) near Houston, Texas, using a joint cell-thermal tracking algorithm. Cumulus thermals are droplet generators, since supersaturation and droplet nucleation coincide with thermal centers, where the strongest updrafts occur. Primary ice crystal formation does not take place inside thermals, but at layers where previous thermals detrained moisture. As subsequent thermals containing supercooled droplets penetrate these layers, hail and graupel form at or near these thermals. Higher aerosol concentrations result in higher droplet concentrations that suppress drizzle, delay warm rain processes, and transport more moisture aloft. This increases snow and ice amount, as well as graupel and hail, leading to more lightning. Polluted thermals initiate at slightly higher altitudes, and are slightly larger and faster, suggesting a weak invigoration. We also find more thermals per cell, but fewer isolated cells, since convection is more aggregated and intense, especially near the end of the 24 h simulation. Non-linear mesoscale feedback likely triggered by temperature and moisture responses to aerosol-thermal interactions causes the aggregation. Time-lagged aerosol-reinitialization experiments show that the mesoscale response is the predominant forcing for the invigoration. These changes happen within one day, on a smaller scale than previously suggested.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A full year of aerosol size distribution data from the central Arctic under an extreme positive Arctic Oscillation: insights from the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition

Abstract. The Arctic environment is rapidly changing due to accelerated warming in the region. The warming trend is driving a decline in sea ice extent, which thereby enhances feedback loops in the surface energy budget in the Arctic. Arctic aerosols play an important role in the radiative balance and hence the climate response in the region, yet direct observations of aerosols over the Arctic Ocean are limited. In this study, we investigate the annual cycle in the aerosol particle number size distribution (PNSD), particle number concentration (PNC), and black carbon (BC) mass concentration in the central Arctic during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition. This is the first continuous, year-long data set of aerosol PNSD ever collected over the sea ice in the central Arctic Ocean. We use a k-means cluster analysis, FLEXPART simulations, and inverse modeling to evaluate seasonal patterns and the influence of different source regions on the Arctic aerosol population. Furthermore, we compare the aerosol observations to land-based sites across the Arctic, using both long-term measurements and observations during the year of the MOSAiC expedition (2019–2020), to investigate interannual variability and to give context to the aerosol characteristics from within the central Arctic. Our analysis identifies that, overall, the central Arctic exhibits typical seasonal patterns of aerosols, including anthropogenic influence from Arctic haze in winter and secondary aerosol processes in summer. The seasonal pattern corresponds to the global radiation, surface air temperature, and timing of sea ice melting/freezing, which drive changes in transport patterns and secondary aerosol processes. In winter, the Norilsk region in Russia/Siberia was the dominant source of Arctic haze signals in the PNSD and BC observations, which contributed to higher accumulation-mode PNC and BC mass concentrations in the central Arctic than at land-based observatories. We also show that the wintertime Arctic Oscillation (AO) phenomenon, which was reported to achieve a record-breaking positive phase during January–March 2020, explains the unusual timing and magnitude of Arctic haze across the Arctic region compared to longer-term observations. In summer, the aerosol PNCs of the nucleation and Aitken modes are enhanced; however, concentrations were notably lower in the central Arctic over the ice pack than at land-based sites further south. The analysis presented herein provides a current snapshot of Arctic aerosol processes in an environment that is characterized by rapid changes, which will be crucial for improving climate model predictions, understanding linkages between different environmental processes, and investigating the impacts of climate change in future Arctic aerosol studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Metastability of Liquid Water Freezing into Ice VII under Dynamic Compression

The ubiquitous nature and unusual properties of water have motivated many studies on its metastability under temperature- or pressure-induced phase transformations. Here, nanosecond compression by a high-power laser is used to create the nonequilibrium conditions where liquid water persists well into the stable region of ice VII. Through our experiments, as well as a complementary theoretical/computational analysis based on classical nucleation theory, we report that the metastability limit of liquid water under nearly isentropic compression from ambient conditions is at least 8 GPa, higher than the 7 GPa previously reported for lower loading rates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Why Seeding Works When Nucleation Barriers Vanish

Crystallization is a process governed by the interplay between nucleation and growth. While crystalline seeds are known to reduce nucleation barriers and accelerate crystallization under nucleation-limited conditions, their influence when nucleation is not the limiting step remains poorly understood. This creates a mechanistic puzzle in systems where nucleation barriers are already negligible, yet seeding still accelerates crystallization. Here, the synthesis of zeolites is a quintessential example of growth-limited crystallization in which seeds accelerate the process despite negligible homogeneous nucleation barriers. Using coarse-grained molecular dynamics simulations─validated across two zeolites and the unrelated case of ice crystallization─we establish that growth-limited crystallization produces many small, misoriented crystallites whose slow coarsening into larger domains controls the emergence of X-ray-detectable crystallinity. Local crystalline order, structural coherence, and X-ray detectability are therefore kinetically decoupled milestones: the first can be reached rapidly while the latter two lag significantly. Seeds resolve this lag by imposing a common orientational registry on nascent crystallites, enabling their coherent coalescence into large seed-bound domains. This early coherence-building step produces a crystallite-size asymmetry that accelerates subsequent coarsening, advancing the onset of X-ray-detectable crystallinity without necessarily increasing the nucleated fraction. We conclude that under growth-limited conditions, the apparent induction period observed in powder X-ray diffraction reflects the time required to build long-range coherence, not the time to form crystalline material. Accordingly, seeds function not primarily by reducing nucleation barriers but by enforcing spatial coherence, thereby shortening the time required to develop long-range order detectable by X-ray diffraction.

Growth-Limited Crystallization↗
DOE OSTI2025

Formation and Evolution Simulations of Saturn, Including Composition Gradients and Helium Immiscibility

In this paper, the formation of Saturn is modeled by detailed numerical simulations according to the core-nucleated accretion scenario. Previous models are enhanced to include the dissolution of accreting planetesimals, composed of water ice, rock, and iron, in the gaseous envelope of the planet, leading to a nonuniform composition with depth. The immiscibility of helium in metallic hydrogen layers is also considered. The calculations start at a mass of 0.5 Earth masses and are extended to the present day. At 4.57 Gyr, the model, proceeding outward, has the following structure: (i) a central core composed of 100% heavy elements and molecules, (ii) a region with a decreasing heavy-element mass fraction, down to a value of 0.1, (iii) a layer of uniform composition with the helium mass fraction Y enhanced over the primordial value, (iv) a helium rain region with a gradient in Y, (v) an outer convective, adiabatic region with uniform composition in which Y is reduced from the primordial value, and (vi) the very outer layers where cloud condensation of the heavy elements occurs. Models of the distribution of heavy elements as a function of radius are compared with those derived to fit the observations of the Cassini mission, with rough qualitative agreement. The helium mass fraction in Saturn’s outer layers is estimated to be around 20%. Models are found that provide good agreement with Saturn’s intrinsic luminosity and radius.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Nucleation and Contrail Formation

Condensation trails, or contrails, are aircraft-induced cirrus clouds. They come from the formation of water droplets, later converting to ice crystals as a result of water vapor condensing on aerosols either emitted by the aircraft engines or already present in the upper atmosphere. While there is ongoing debate about their true impact, contrails are estimated to be a major contributor to climate forcing from aviation. We remind that air transportation currently accounts for about 5 % of the global anthropogenic climate forcing, and that it is anticipated that air traffic will double in the coming decade or two. The expected growth reinforces the urgency of the need to develop a plan to better understand contrail formation and persistence, and deploy means to reduce or avoid contrail formation, or greatly mitigate their impact. It is evident that contrails should be part of the picture when developing a plan to make the aviation sector sustainable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

CEGANN: CRYSTAL EDGE GRAPH ATTENTION NEURAL NETWORK

SF-22-156 Machine learning (ML) models and applications in materials design and discovery typically involve the use of feature representations or descriptors followed by a learning algorithm that maps them to user desired properties of interest. Most popular mathematical formulation-based descriptors are not unique across atomic environments and suffer from transferability issues across different application domains and/or material classes. The CEGANN code provides a unified interface to facilitate material characterization across materials across multiple scales (from atomic to mesoscale) and diverse classes of materials ranging from metals oxides, non-metals, and even hierarchical materials such as zeolites and semi ordered materials such as mesophases. CEGANN implements a Graph Attention Network (GAT) type convolution architecture. The details of network architecture can be found in the paper https://doi.org/10.48550/arXiv.2207.10168. The software comes with pretrained examples and dataset for the classification of the following representative systems: (1) Structure-level representation such as space group (2) Structural dimensionality (e.g., bulk, 2D, clusters etc.) (3) Grain boundary identification (4) Nucleation and growth of a zeolite polymorph (5) Characterization of binary mesophases and their phase transitions (6) Growth of ice. The code is written in python programming language.

CHAN, HENRYT↗
DOE OSTI2024

Phase transition kinetics of superionic H2O ice phases revealed by Megahertz X-ray free-electron laser-heating experiments

Abstract H 2 O transforms to two forms of superionic (SI) ice at high pressures and temperatures, which contain highly mobile protons within a solid oxygen sublattice. Yet the stability field of both phases remains debated. Here, we present the results of an ultrafast X-ray heating study utilizing MHz pulse trains produced by the European X-ray Free Electron Laser to create high temperature states of H 2 O, which were probed using X-ray diffraction during dynamic cooling. We confirm an isostructural transition during heating in the 26-69 GPa range, consistent with the formation of SI-bcc. In contrast to prior work, SI-fcc was observed exclusively above ~50 GPa, despite evidence of melting at lower pressures. The absence of SI-fcc in lower pressure runs is attributed to short heating timescales and the pressure-temperature path induced by the pump-probe heating scheme in which H 2 O was heated above its melting temperature before the observation of quenched crystalline states, based on the earlier theoretical prediction that SI-bcc nucleates more readily from the fluid than SI-fcc. Our results may have implications for the stability of SI phases in ice-rich planets, for example during dynamic freezing, where the preferential crystallization of SI-bcc may result in distinct physical properties across mantle ice layers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Semi-Analytic Functions to Calculate the Deposition Coefficients for Ice Crystal Vapor Growth in Bin and Bulk Microphysical Models

Numerical cloud models require estimates of the vapor growth rate for ice crystals. Current bulk and bin microphysical parameterizations generally assume that vapor growth is diffusion limited, though some parameterizations include the influence of surface attachment kinetics through a constant deposition coefficient. A parameterization for variable deposition coefficients is provided herein. The parameterization is an explicit function of the ambient ice supersaturation and temperature, and an implicit function of crystal dimensions and pressure. The parameterization is valid for variable surface types including growth by dislocations and growth by step nucleation. Deposition coefficients are predicted for the two primary growth directions of crystals, allowing for the evolution of the primary habits. Comparisons with benchmark calculations of instantaneous mass growth indicate that the parameterization is accurate to within a relative error of 1%. Parcel model simulations using Lagrangian microphysics as a benchmark indicate that the bulk parameterization captures the evolution of mass mixing ratio and fall speed with typical relative errors of less than 10%, whereas the average axis lengths can have errors of up to 20%. The bin model produces greater accuracy with relative errors often less that 10%. The deposition coefficient parameterization can be used in any bulk and bin scheme, with low error, if an equivalent volume spherical radius is provided.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Molecular-resolution imaging of ice crystallized from liquid water by cryogenic liquid-cell TEM

Despite the ubiquity of ice, a molecular-resolution image of nanoscopic defects or microstructures in ice crystallized from liquid water has never been obtained. This is mainly due to the difficulties in preparing and preserving crystalline ice samples that can survive under high-resolution imaging conditions. Here, we report the stabilization and Å-resolution electron imaging of ice Ih crystallized from liquid water by developing cryogenic liquid-cell transmission electron microscopy (CRYOLIC-TEM). We combine lattice mapping with molecular dynamics simulations to reveal that ice formation is highly tolerant to nanoscale defects such as misoriented subdomains and trapped gas bubbles, which are stabilized by molecular-scale structural motifs. Importantly, bubble surfaces adopt low-energy nanofacets and create negligible strain fields in the surrounding crystal. These bubbles can dynamically nucleate, grow, migrate, dissolve, and coalesce under electron irradiation and be monitored in situ near a steady state. This work improves our understanding of water crystallization behaviors at a molecular spatial resolution.

Materials science↗
DOE OSTI2021

Magnetic charge propagation upon a 3D artificial spin-ice

Magnetic charge propagation in spin-ice materials has yielded a paradigm-shift in science, allowing the symmetry between electricity and magnetism to be studied. Recent work is now suggesting the spin-ice surface may be important in mediating the ordering and associated phase space in such materials. Here, we detail a 3D artificial spin-ice, which captures the exact geometry of bulk systems, allowing magnetic charge dynamics to be directly visualized upon the surface. Using magnetic force microscopy, we observe vastly different magnetic charge dynamics along two principal directions. For a field applied along the surface termination, local energetics force magnetic charges to nucleate over a larger characteristic distance, reducing their magnetic Coulomb interaction and producing uncorrelated monopoles. In contrast, applying a field transverse to the surface termination yields highly correlated monopole-antimonopole pairs. Detailed simulations suggest it is the difference in effective chemical potential as well as the energy landscape experienced during dynamics that yields the striking differences in monopole transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Control of spin dynamics in artificial honeycomb spin-ice-based nanodisks

In this paper, we report the experimental and theoretical characterization of the angular-dependent spin dynamics in arrays of ferromagnetic nanodisks arranged on a honeycomb lattice. The magnetic field and microwave frequency dependence, measured by broadband ferromagnetic resonance, reveal a rich spectrum of modes that is strongly affected by the microstate of the network. Based on symmetry arguments with respect to the external field, we show that certain parts of the ferromagnetic network contribute to the detected signal. A comparison of the experimental data with micromagnetic simulations reveals that different subsections of the lattice predominantly contribute to the high-frequency response of the array. This is confirmed by optical characterizations using microfocused Brillouin light scattering. Furthermore, we find indications that nucleation and annihilation of vortexlike magnetization configurations in the low-field range affect the dynamics, which is different from clusters of ferromagnetic nanoellipses. Our work opens up new perspectives for designing magnonic devices that combine geometric frustration in gyrotropic vortex crystals at low frequencies with magnonic crystals at high frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Disorder-induced proximate quantum spin ice phase in Pr2Sn2O7

We report a comprehensive bulk characterization and neutron scattering investigation of single-crystalline Pr2Sn2O7, a magnetic pyrochlore synthesized via a flux-growth method. Unpolarized neutron diffuse scattering reveals the emergence of spin-ice correlations below T ∼ 1 K, evidenced by the development of anisotropic pinch-point features that are consistent with quantum-spin-ice (QSI) behavior. A.C. susceptibility measurements indicate a progressive slowing of spin dynamics in this regime, culminating in complete spin freezing below Tf ≈ 0.15 K. Inelastic neutron scattering at T = 0.5 K reveals a broad spectrum of quasi-elastic magnetic excitations, with intensity in the low-energy range [0, 0.2] meV significantly suppressed below Tf. Meanwhile, an incipient (100)-type magnetic order begins to nucleate, and a gapped excitation centered at ℏω = 0.23 meV persists. We further identify two distinct dynamical timescales above Tf , a slow component τ_slow ∼ 10^−5 s and a fast component τ_fast ∼ 10^−10 s, in quantitative agreement with theoretical predictions for QSI systems. Taken together, these results indicate that Pr2Sn2O7 enters a disorder-induced spin-frozen phase below Tf , lying in close proximity to a U(1) quantum spin liquid

Luo, Yi [ORNL] (ORCID:000900048710428X)↗
DOE OSTI2019

Simulating a Mesoscale Convective System Using WRF with a New Spectral Bin Microphysics: Part 1: Hail vs Graupel

A modified Fast Spectral Bin Microphysics scheme (FSBM-2) embedded into the Weather Research and Forecasting Model (WRF) is used to simulate a mesoscale deep convective system observed during the Midlatitude Continental Convective Clouds Experiment (MC3E). FSBM-2 uses modified source codes as compared to the current FSBM (FSBM-1). In contrast to FSBM-1, FSBM-2 can simulate hail of several cm in diameter and includes additional processes such as spontaneous breakup of raindrops and aerosol regeneration by drop evaporation. It is shown that allowing large hail particles of diameters exceeding about 1 cm substantially increases the agreement between the simulated and observed squall-line structures both in the convective and stratiform regions. In contrast, if graupel particles are used to represent high-density hydrometeors in convective areas, the ratio of convective-to-stratiform areas diverges from the ratio seen in observations and maximum radar reflectivities are substantially underestimated. Analysis of snow size distributions in the stratiform area shows an important link between the ice crystals formed by homogeneous freezing in the convective area to ice particle number concentration in the stratiform region. Simulated raindrop size distributions in the stratiform area below the melting level from FSBM-2 show a good agreement with observations. The regeneration of CCN by droplet evaporation and detrainment of these CCN to the stratiform region increases the concentration of CCN there up to 8-9 km altitude; the additional CCN penetrate clouds and produce new droplets, leading to some convection intensification. Key words: Mesoscale convective systems (MCS), squall lines, spectral bin microphysics, large hail, in-cloud nucleation, size distributions of hydrometeors in MCS.

Shpund, Kobby↗