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DOE OSTI2016

Stochastic behavior of nanoscale dielectric wall buckling

The random buckling patterns of nanoscale dielectric walls are analyzed using a nonlinear multi-scale stochastic method that combines experimental measurements with simulations. The dielectric walls, approximately 200 nm tall and 20 nm wide, consist of compliant, low dielectric constant (low-k) fins capped with stiff, compressively stressed TiN lines that provide the driving force for buckling. The deflections of the buckled lines exhibit sinusoidal pseudoperiodicity with amplitude fluctuation and phase decorrelation arising from stochastic variations in wall geometry, properties, and stress state at length scales shorter than the characteristic deflection wavelength of about 1000 nm. The buckling patterns are analyzed and modeled at two length scales: a longer scale (up to 5000 nm) that treats randomness as a longer-scale measurable quantity, and a shorter-scale (down to 20 nm) that treats buckling as a deterministic phenomenon. Statistical simulation is used to join the two length scales. Through this approach, the buckling model is validated and material properties and stress states are inferred. In particular, the stress state of TiN lines in three different systems is determined, along with the elastic moduli of low-k fins and the amplitudes of the small-scale random fluctuations in wall properties—all in the as-processed state. The important case of stochastic effects giving rise to buckling in a deterministically sub-critical buckling state is demonstrated. The nonlinear multiscale stochastic analysis provides guidance for design of low-k structures with acceptable buckling behavior and serves as a template for how randomness that is common to nanoscale phenomena might be measured and analyzed in other contexts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

How fluctuation intensity flux drives SOL expansion

Abstract Predictions of heat load widths λ q based on particle orbits alone are very pessimistic. This paper shows that pedestal peeling-ballooning (P-B) magnetohydrodynamic (MHD) turbulence broadens the stable scrape-off layer (SOL) by the transport, or spreading, of fluctuation energy from the pedestal. λ q is seen to increase with Γ ε , the fluctuation energy density flux. We elucidate the fundamental physics of the spreading process. Γ ε increases with pressure fluctuation correlation length. P-B turbulence is seen to be especially effective at spreading, on account of its large effective mixing length. Spreading is shown to be a multiscale process, which is enhanced by the synergy of large and small-scale modes. Pressure fluctuation skewness correlates well with the spreading flux–with the zero crossing of skewness and Γ ε spatially coincident–suggesting the role of coherent fluctuation structures and the presence of intermittency in λ q broadening. λ q ∼ B p − 1 scaling persists for the broadened SOL. We show that the spreading flux increases for increasing pedestal pressure gradient ∇ P 0 and for decreasing pedestal collisionality υ ped ∗ . This trend is due to the dominance of peeling modes for large ∇ P 0 and low υ ped ∗ . Ultimately, we see that a state of weak MHD turbulence, as for small ELMs, is very attractive for heat load management. Our findings have transformative implications for future fusion reactor designs and call for experimental investigations to validate the observed trends.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Cram

Large-scale systems like Sequoia allow running small numbers of very large (1M+ process) jobs, but their resource managers and schedulers do not allow large numbers of small (4, 8, 16, etc.) process jobs to run efficiently. Cram is a tool that allows users to launch many small MPI jobs within one large partition, and to overcome the limitations of current resource management software for large ensembles of jobs.

Gamblin, T.↗

DOE OSTI2015

Deformation and Failure Mechanisms of Shape Memory Alloys

The goal of this research was to understand the fundamental mechanics that drive the deformation and failure of shape memory alloys (SMAs). SMAs are difficult materials to characterize because of the complex phase transformations that give rise to their unique properties, including shape memory and superelasticity. These phase transformations occur across multiple length scales (one example being the martensite-austenite twinning that underlies macroscopic strain localization) and result in a large hysteresis. In order to optimize the use of this hysteretic behavior in energy storage and damping applications, we must first have a quantitative understanding of this transformation behavior. Prior results on shape memory alloys have been largely qualitative (i.e., mapping phase transformations through cracked oxide coatings or surface morphology). The PI developed and utilized new approaches to provide a quantitative, full-field characterization of phase transformation, conducting a comprehensive suite of experiments across multiple length scales and tying these results to theoretical and computational analysis. The research funded by this award utilized new combinations of scanning electron microscopy, diffraction, digital image correlation, and custom testing equipment and procedures to study phase transformation processes at a wide range of length scales, with a focus at small length scales with spatial resolution on the order of 1 nanometer. These experiments probe the basic connections between length scales during phase transformation. In addition to the insights gained on the fundamental mechanisms driving transformations in shape memory alloys, the unique experimental methodologies developed under this award are applicable to a wide range of solid-to-solid phase transformations and other strain localization mechanisms.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Development of a Pre-Combustion CO 2 Capture Process Using High-Temperature PBI Hollow-Fiber Membranes

The overall objective of this project was to evaluate the advantages of transformational polybenzimidazole (PBI) polymer hollow-fiber membrane (HFM)-based, carbon dioxide (CO 2 ) capture and purification technology at bench-scale using an actual coal-derived syngas stream from a coal gasification facility. The project was carried out over two budget periods. The technical objectives in Budget Period 1 (BP1) included preparing HFs and modules and upgrading the available skid for field testing. The technical objectives for BP2 were to field-test the skid unit with actual coal-derived syngas from an oxygen-blown gasifier to obtain performance data, update the Techno-Economic Analysis (TEA) that would assist with future process scale-up, and provide information on the design of a small pilot-scale test unit. The goal was to advance the PBI-HFM CO 2 capture and gas separation system for pre-combustion applications beyond second-generation economic performance predictions and make progress toward meeting overall fossil energy performance goals of CO 2 capture with 95% CO 2 purity at a cost of electricity (COE) 30% less than baseline capture approaches. The research program was designed with progressive technical tasks leading to both dynamic and steady-state testing of the PBI-HFM skid with actual coal-derived syngas. The work plan was to: (1) fabricate sufficient Generation-2 (GEN-2) fibers for module fabrication; (2) upgrade the fiber skid to accommodate large fiber modules for bench-scale field testing; (3) conduct dynamic and steady-state testing with coal-derived syngas from an oxygen-blown gasifier and obtain system performance data; (4) perform a TEA and environmental, health, and safety (EH&S) assessment; (5) update the State-Point Data Table, Technology Gap Analysis (TGA), and Technology Maturation Plan (TMP); (6) uninstall and return the test skid to the Recipient’s facilities; and (7) submit a Final Report that describes the results and analysis of the project research effort.

03 NATURAL GAS↗

DOE OSTI2024

LLNL FESP Theory Highlights: March 2024

Predictions of heat load widths λ q based on particle orbits alone are very pessimistic. This paper shows that pedestal peeling-ballooning (P-B) MHD turbulence broadens the stable SOL by the transport, or spreading, of fluctuation energy from the pedestal. λ q is seen to increase with Γ ε , the fluctuation energy density flux. We elucidate the fundamental physics of the spreading process. Γ ε increases with pressure fluctuation correlation length. P-B turbulence is seen to be especially effective at spreading, on account of its large effective mixing length. Spreading is shown to be a multiscale process, which is enhanced by the synergy of large and small-scale modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1991

High resolution atmospheric and surface variability from combined MAMS and VAS radiances

Measuring of the variation of atmospheric and surface quantities such as moisture and stability at small scales is an important step to monitoring, understanding and forecasting mesoscale processes. For instance, moisture and stability products from the geostationary platform VISSR Atmospheric Sounder (VAS) exhibit interesting detail at the meso B (20-200 km) level (Chesters et al., 1986; Smith et al., 1985). However, variations at the meso C scale (2-20 km) and at the lower end of the meso B scale (20-100 km) suffer from the effects of noise. Noise can be greatly reduced by using a high resolution data collection system. The Multispectral Atmospheric Mapping Sensor (MAMS), with its 100-m resolution over a 36km swath, is well suited to provide high resolution mesoscale information about the atmosphere and surface of the earth. A more complete depiction of the atmospheric state at the smaller scales is possible through the combination of the high horizontal resolution MAMS data with the vertical sounding data of the VAS. This paper demonstrates a procedure for combining MAMS and VAS data in a physical retrieval to produce high resolution derived products of precipitable water (PW), lifted index (LI), and skin temperature (TS). The variability of these products is evaluated in a structure function analysis similar to that of Hillger and Vonder Haar (1979). Results for 19 June 1986 from the Cooperative Hunstville Meteorological Experiment (COHMEX) are presented.

Moeller, Christopher C.↗

NASA NTRS1992

Coherent structures in the universe and the adhesion model

An adhesion model is used to study the formation process of large-scale structures due to nonlinear gravitational growth of small initial fluctuations in the universe dominated by dark matter. The model is compared with 2D N-body simulations with initial power-law spectral indices n = -2, 0, +2, and various cutoffs. It is found that the adhesion model imitates the skeleton of the structure extremely well for the parameters of the initial spectra until the stage when the nonlinear scale reaches the correlation length R(phi) of the initial gravitational potential. The model explains the origin of large-scale coherent sructures, such as superpancakes and superfilaments, as a result of coherent motion of clumps due to large-scale inhomogeneities in the initial gravitational potential. It is found that clumps of mass identified in the N-body simulations correspond to several knots in the adhesion model, which influences the way of calculating the mass distribution function. The distribution functions of velocities and masses of clumps and areas of cells in the adhesion model satisfy self-similar scaling laws of the n = 2 model.

Kofman, Lev↗

NASA NTRS1999

Clouds in ECMWF's 30 KM Resolution Global Atmospheric Forecast Model (TL639)

Global models of the general circulation of the atmosphere resolve a wide range of length scales, and in particular cloud structures extend from planetary scales to the smallest scales resolvable, now down to 30 km in state-of-the-art models. Even the highest resolution models do not resolve small-scale cloud phenomena seen, for example, in Landsat and other high-resolution satellite images of clouds. Unresolved small-scale disturbances often grow into larger ones through non-linear processes that transfer energy upscale. Understanding upscale cascades is of crucial importance in predicting current weather, and in parameterizing cloud-radiative processes that control long term climate. Several movie animations provide examples of the temporal and spatial variation of cloud fields produced in 4-day runs of the forecast model at the European Centre for Medium-Range Weather Forecasts (ECMWF) in Reading, England, at particular times and locations of simultaneous measurement field campaigns. model resolution is approximately 30 km horizontally (triangular truncation TL639) with 31 vertical levels from surface to stratosphere. Timestep of the model is about 10 minutes, but animation frames are 3 hours apart, at timesteps when the radiation is computed. The animations were prepared from an archive of several 4-day runs at the highest available model resolution, and archived at ECMWF. Cloud, wind and temperature fields in an approximately 1000 km X 1000 km box were retrieved from the archive, then approximately 60 Mb Vis5d files were prepared with the help of Graeme Kelly of ECMWF, and were compressed into MPEG files each less than 3 Mb. We discuss the interaction of clouds and radiation in the model, and compare the variability of cloud liquid as a function of scale to that seen in cloud observations made in intensive field campaigns. Comparison of high-resolution global runs to cloud-resolving models, and to lower resolution climate models is leading to better understanding of the upscale cascade and suggesting new cloud-radiation parameterizations for climate models.

Cahalan, R. F.↗

NASA NTRS1999

Tectonic Effects of Climate Change on Venus

Venusian plains regions are globally crossed by closely spaced small-strain deformation features such as polygonal and gridded terrains, and wrinkle ridges. The observation that the spacing of these small-strain features is relatively globally uniform suggests that a global scale process is repsonsible for their formation.

Venus↗

DOE OSTI2014

Cram

Gamblin, T.↗

NASA NTRS1991

Mixing transition and the cascade to small scales in a plane mixing layer

Direct numerical simulations of time-developing plane mixing layers have been performed using a variety of initial conditions. Up to two pairings of the dominant spanwise rollers have been simulated. When the flow is sufficiently three-dimensional, a pairing can cause the mixing layer to undergo a transition to small-scale turbulence. This small-scale transition is accompanied by increased mixing of a passive scalar, similar to observations of the mixing transition in experiments. As part of the transition process, thin vortex sheets are generated by vortex stretching and roll up in a two-dimensional mixing layer. This higher-order rollup is part of the cascade to small-scale turbulence. Estimates are obtained for the degree of three-dimensionality required for the pairing to initiate the transition.

Moser, R. D.↗

DOE OSTI2021

Electromagnetic Signatures from the Tidal Tail of a Black Hole—Neutron Star Merger

Black hole - neutron star (BH-NS) mergers are a major target for ground-based gravitational wave observatories. A merger can also produce an electromagnetic counterpart (a kilonova) if it ejects neutron-rich matter that assembles into heavy elements through r-process nucleosynthesis. We study the kilonova signatures of the unbound dynamical ejecta of a BH-NS merger. We take as our initial state the results from a numerical relativity simulation and then use a general relativistic hydrodynamics code to study the evolution of the ejecta with parameterized r-process heating models. The unbound dynamical ejecta is initially a flattened, directed tidal tail largely confined to a plane. Heating from the r-process inflates the ejecta into a more spherical shape and smooths its small-scale structure, though the ejecta retains its bulk directed motion. We calculate the electromagnetic signatures using a 3D radiative transfer code and a parameterized opacity model for lanthanide-rich matter. The light curve varies with viewing angle because of two effects: asphericity results in brighter emission for orientations with larger projected areas, while Doppler boosting results in brighter emission for viewing angles more aligned with the direction of bulk motion. For typical r-process heating rates, the peak bolometric luminosity varies by a factor of ~3 with orientation while the peak in the optical bands varies by ~3 magnitudes. The spectrum is blueshifted at viewing angles along the bulk motion, which increases the V-band peak magnitude to ~-14 despite the lanthanide-rich composition.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Ion Exchange Processing of AP-105 Hanford Tank Waste through Crystalline Silicotitanate in a Staged 2- then 3-Column System (Rev.1)

The Tank Side Cesium Removal (TSCR) system, under development by Washington River Protection Solutions LLC (WRPS), will send initial low-activity Hanford waste tank supernate feeds to the Hanford Waste Treatment and Immobilization Plant (WTP) Low-Activity Waste (LAW) Facility. In addition to entrained solids removal from the supernate, the primary goal of TSCR is to remove cesium-137 ( 137 Cs) by ion exchange, allowing contact handling of the liquid effluent product at the WTP. Crystalline silicotitanate (CST) ion exchange media, manufactured by Honeywell UOP, LLC (product IONSIVTM R9140-B), was selected as the ion exchange media at TSCR. CST is a non-elutable inorganic material that has demonstrated robust chemical, physical, and radiation tolerance while maintaining functionality. However, exchange kinetics of Cs onto CST is slow, resulting in low utilization of the CST Cs load capacity before unacceptable Cs breakthrough. Two process flow designs have been tested, as follows. 1. Lead-lag column processing: The lead column was removed after the lag column effluent reached the waste acceptance criteria (WAC) limit, the lag column was moved into the lead position, and a new lag column was installed. This format used ~52% Cs load capacity on the lead column. 2. Lead-lag-polish column processing: The processing was stopped when the polish column effluent reached the WAC limit. This format resulted in 81% Cs load capacity on the lead column. Testing with diluted feed from Hanford tank AP-105 (AP-105DF) incorporated a nuanced change to the lead-lag-polish column system where the polish column was inserted when the lag column effluent reached WAC limit. A 10.9-L volume of AP-105DF (diluted to 5.6 M Na) was processed through the Direct Feed Test Platform system, established at Pacific Northwest National Laboratory to support small-scale waste qualification efforts. The columns consisted of 10-mL CST beds (CST Lot 2002009604, sieved to screen out >30-mesh particles) placed in 1.5-cm-inner-diameter columns. Feed was processed at 1.83 bed volumes (BV) per hour; the flowrate, in terms of contact time with the CST bed, matched the expected flowrate at TSCR. The <30-mesh CST sieve cut was expected to provide appropriate performance scaling to a full-height column. The installation of the polish column later in processing (after processing 523 BVs) did not appear to fundamentally change the utilization of the lead column for Cs exchange nor did it extend the total feed processing volume when compared to the previous test with AP-107 feed. Table ES.1 and Figure ES.1 summarize the measured AP-105DF Cs load performance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

Small-Scale Spray Releases: Additional Aerosol Test Results

One of the events postulated in the hazard analysis at the Waste Treatment and Immobilization Plant (WTP) and other U.S. Department of Energy (DOE) nuclear facilities is a breach in process piping that produces aerosols with droplet sizes in the respirable range. The current approach for predicting the size and concentration of aerosols produced in a spray leak involves extrapolating from correlations reported in the literature. These correlations are based on results obtained from small engineered spray nozzles using pure liquids with Newtonian fluid behavior. The narrow ranges of physical properties on which the correlations are based do not cover the wide range of slurries and viscous materials that will be processed in the WTP and across processing facilities in the DOE complex. To expand the data set upon which the WTP accident and safety analyses were based, an aerosol spray leak testing program was conducted by Pacific Northwest National Laboratory (PNNL). PNNL’s test program addressed two key technical areas to improve the WTP methodology (Larson and Allen 2010). The first technical area was to quantify the role of slurry particles in small breaches where slurry particles may plug the hole and prevent high-pressure sprays. The results from an effort to address this first technical area can be found in Mahoney et al. (2012a). The second technical area was to determine aerosol droplet size distribution and total droplet volume from prototypic breaches and fluids, including sprays from larger breaches and sprays of slurries for which literature data are largely absent. To address the second technical area, the testing program collected aerosol generation data at two scales, commonly referred to as small-scale and large-scale. The small-scale testing and resultant data are described in Mahoney et al. (2012b) and the large-scale testing and resultant data are presented in Schonewill et al. (2012). In tests at both scales, simulants were used to mimic the relevant physical properties projected for actual WTP process streams.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 1. Characterizing Thermal–Hydrological–Mechanical Processes

Abstract Bentonite clay is widely used in engineered barrier systems for the permanent disposal of high‐level radioactive waste due to its low permeability, high swelling capacity, and thermal stability. However, the complex thermal‐hydrological‐mechanical (THM) processes induced by heating from decaying radioactive waste and hydration from surrounding rock can lead to heterogeneous changes that are difficult to measure and predict. This study develops an Electrical Resistivity Tomography (ERT)‐based framework for monitoring THM processes, progressing from sample‐scale to bench‐scale tests, to inform field‐scale applications. Sample‐scale tests analyzed small bentonite samples under controlled variations in water content, temperature, and porosity to establish fundamental resistivity relationships. Bench‐scale tests involved larger bentonite columns subjected to heating (up to 200°C) and hydration under controlled pressure, simulating repository conditions. ERT measurements, complemented by X‐ray CT imaging, temperature monitoring, and tracing sensors, revealed coupled THM processes, such as hydration‐induced compression, swelling, and thermal gradients, leading to complex resistivity patterns. The results demonstrate the potential of ERT for capturing THM‐induced resistivity changes, though challenges remain in upscaling and quantitative analysis. This study evaluates laboratory test capabilities and proposes future improvements for understanding THM‐induced resistivity responses. A conceptual framework for ERT implementation in field‐scale monitoring is presented, synthesizing findings from both scales and exploring how ERT data can inform long‐term modeling and reduce prediction uncertainties. Overall, this ERT‐based framework offers a robust method for monitoring bentonite buffers, aiding in early issue detection and supporting the safe long‐term disposal of radioactive waste in geological repositories, while highlighting the need for future development. Plain Language Summary Bentonite clay is crucial in engineered barrier systems (EBS) for containing high‐level radioactive waste due to its ability to absorb water, swell, seal and remain stable under high temperatures. When bentonite absorbs water and heats up from radioactive decay, it experiences complex changes in its physical and mechanical properties. Understanding these changes is important for ensuring the long‐term safety and effectiveness of EBS. This study used Electrical Resistivity Tomography (ERT), a non‐invasive method that measures electrical conductivity to monitor these changes during laboratory experiments. The ERT data revealed significant variations in resistivity corresponding to changes in water content, temperature, and density, providing detailed spatial and temporal insights into the behavior of bentonite. These findings enhance our ability to predict the long‐term performance of bentonite barriers, ensuring the safe containment of radioactive waste. By improving our understanding of bentonite's behavior, this research supports the development of more reliable and effective barrier systems for radioactive waste disposal, protecting the environment and public health. Key Points ERT monitoring was employed to capture resistivity changes in bentonite during controlled heating and hydration experiments, providing insights into THM processes ERT data reveal significant resistivity changes correlated with water content, temperature, and mechanical effects, enhancing the understanding of THM dynamics in bentonite This study explores the potential of the framework for application in field‐scale EBS monitoring, emphasizing the need for integrating additional geophysical methods for comprehensive subsurface imaging

Chen, Hang↗

DOE OSTI2022

Impacts, processes and projections of the quasi-biennial oscillation

In the tropical stratosphere, deep layers of eastward and westward winds encircle the globe and descend regularly from the upper stratosphere to the tropical tropopause. With a complete cycle typically lasting almost 2.5 years, this quasi-biennial oscillation (QBO) is arguably the most predictable mode of atmospheric variability that is not linked to the changing seasons. Here, the QBO affects climate phenomena outside the tropical stratosphere, including ozone transport, the North Atlantic Oscillation and the Madden–Julian Oscillation, and its high predictability could enable better forecasts of these phenomena if models can accurately represent the coupling processes. Climate and forecasting models are increasingly able to simulate stratospheric oscillations resembling the QBO, but exhibit common systematic errors such as weak amplitude in the lowermost tropical stratosphere. Uncertainties about the waves that force the oscillation, particularly the momentum fluxes from small-scale gravity waves excited by deep convection, make its simulation challenging. Improved representation of the processes governing the QBO is expected to lead to better forecasts of the oscillation and its impacts, increased understanding of unusual events such as the two QBO disruptions observed since 2016, and more reliable future projections of QBO behaviour under climate change.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Physical state of the western U.S. upper mantle

Using observed P wave images of the western U.S. upper mantle, which show lateral variations of up to 8%, and existing scaling relations, we infer that the low-velocity mantle is hot and partially molten to depths of 100-200 km, and that the high-velocity upper mantle is subsolidus. Most the high-velocity upper mantle within a few hundred kilometers of the coastline appears to be relatively dense, suggesting that it is relatively cool (i.e., a thermal lithosphere). This is expected for features associated with the subducting Juan de Fuca and Gorda slabs, and the high velocity upper mantle beneath the Transverse Ranges has been attributed to the sinking of negatively buoyant mantle lithosphere. Other high-velocity mantle structures near the continental margin are consistent with this interpretation. In contrast, the generally high elevations of the continental interior imply a buoyant upper mantle there, an inference that holds for both the high- and the low-velocity upper mantle. The only resonable way to produce the high-velocity low-density upper mantle is through basalt depletion, thereby creating mantle of increased solidus temperature and decreased density. We distinguish a marginal domain, within approximately 250 km of the Pacific coast, from an interior domain. This is based on the inferred upper mantle compositional difference and regional associations: beneath the marginal domain, upper mantle structures trend parallel to the surface physiography and young tectonic structures, whereas upper mantle structures beneath the continental interior trend northeasterly. This northeast orientation is discordant with the young tectonic structures, but aligns with young volcanic activity. The high lateral gradients in observed upper mantle seismic structure found throughout the western United States imply high lateral gradients in the associated temperature or partial melt fields. Because these fields diffuse on time scales of less than a few tens of millions of years, the imaged upper mantle structure is young. The following upper mantle processes are hypothesized to account for these findings and inferences. Away from the plate margin, small-scale upper mantle convection driven by partial melt-induced buoyancy of hot upper mantle leads to the production and segregation of melt and the creation of compositional variations. The heterogeneous upper mantle P wave structure of the elevated continental interior is largely a consequence of partial melt variations that are modulated by the compositional variations, and throughout this region we infer high temperatures and low densities. Near the plate margin, relative plate motions force upper mantle flow, although upper mantle flow driven by the positive buoyancy of melt and the negative bouyancy lithosphere is important locally.

Humphreys, Eugene D.↗