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DOE OSTI2019

Field-tunable quantum disordered ground state in the triangular-lattice antiferromagnet NaYbO 2

Antiferromagnetically coupled S=1/2 spins on an isotropic triangular lattice is the paradigm of frustrated quantum magnetism, but structurally ideal realizations are rare. In this work, we investigate NaYbO 2 , which hosts an ideal triangular lattice of J eff =1/2 moments with no inherent site disorder. No signatures of conventional magnetic order appear down to 50 mK, strongly suggesting a quantum spin liquid ground state. We observe a two-peak specific heat and a nearly quadratic temperature dependence in accord with expectations for a two-dimensional Dirac spin liquid. Application of a magnetic field strongly perturbs the quantum disordered ground state and induces a clear transition into a collinear ordered state consistent with a long-predicted “up-up-down” structure for a triangular lattice XXZ Hamiltonian driven by quantum fluctuations. Moreover, the observation of spin liquid signatures in zero field and quantum-induced ordering in intermediate fields in the same compound demonstrate an intrinsically quantum disordered ground state. We conclude that NaYbO 2 is a model, versatile platform for exploring spin liquid physics with full tunability of field and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1987

Optimization of shallow arches against instability using sensitivity derivatives

The author discusses the problem of optimization of shallow frame structures which involve a coupling of axial and bending responses. A shallow arch of a given shape and of given weight is optimized such that its limit point load is maximized. The cross-sectional area, A(x) and the moment of inertia, I(x) of the arch obey the relationship I(x) = rho A(x) sup n, n = 1,2,3 and rho is a specified constant. Analysis of the arch for its limit point calculation involves a geometric nonlinear analysis which is performed using a corotational formulation. The optimization is carried out using a second-order projected Lagrangian algorithm and the sensitivity derivatives of the critical load parameter with respect to the areas of the finite elements of the arch are calculated using implicit differentation. Results are presented for an arch of a specified rise to span ratio under two different loadings and the limitations of the approach for the intermediate rise arches are addressed.

Kamat, Manohar P.↗

NASA NTRS2011

Introduction to: Atlantic Meridional Overturning Circulation(AMOC)

A striking conclusion of the Intergovernmental Panel on Climate Change 2007 report is the crucial role that the Atlantic Meridional Overturning Circulation (AMOC) may play in anthropogenic climate change. However, these IPCC coupled climate simulations show a broad range of uncertainty in the magnitude and timing of AMOC transport change ranging from none to nearly complete collapse within the 21st century. The potential consequences of large changes in the characteristics of AMOC have motivated the creation in the United States of an interagency program and implementation plan to develop monitoring and prediction capabilities for the AMOC This program parallels the development of substantial monitoring efforts by European, South American and African countries -- notably the UK Rapid and Rapid-Watch programs. The papers contained in this volume are derived from presentations at the First U.S. Atlantic Meridional Overturning Circulation (AMOC) Meeting held 4 - 6 May, 2009 to review the US implementation plan and its coordination with other monitoring activities. The Atlantic Meridional Overturning Circulation consists of multiple components illustrated in an attached figure. Water enters the South Atlantic at upper and intermediate depths through both western and eastern routes (where eddy transport is especially important) and is transported northward across the equator, where it recirculates within the northern subtropical and subpolar gyres. The northern end is defined by the sinking regions of the Nordic Seas and the Labrador Sea where the waters that eventually form the upper and lower branches of North Atlantic Deep Water are conditioned. High surface salinities, the result of high net evaporation in the tropics and subtropics (including the Mediterranean Sea), and presence of regions of the Arctic Ocean that remain ice-free even in winter allow for the rapid cooling and thus densification of surface water. This dense surface water becomes the source of deep water formation in the sinking regions. In addition to transporting mass, the AMOC transports roughly half of the total amount of heat carried northward through the northern subtropics (down the temperature-gradient) by the ocean. In contrast in the Southern Hemisphere AMOC transports heat up-gradient from the cool Circumpolar Current to the warm tropics. Paleoevidence suggests that AMOC heat transport in the two hemispheres has varied over time in ways intimately tied to millennial changes in the Earth's climate. In one example, the abrupt Younger Dryas spell of cold weather over the North Atlantic, which began 13,000 years ago, has generally been linked to a millennial shutdown of the AMOC as a result of massive freshwater discharge from the North American continent. The current AMOC monitoring array consists of a series of instrumented transects located across key passages (see Cunningham et al., 2010 for a recent review). In the Arctic and sub-Arctic, transects cross Fram Strait, Denmark Strait and the Faroe Channel (connecting Greenland, Iceland, and the United Kingdom), as well as the entrance to the Labrador Sea. Further south and extending outwards from the east coast of North America there are a series of monitoring arrays including arrays of the Canadian Atlantic Zone Monitoring Program, deployments of the Rapid Western Atlantic Variability Experiment (WAVE), Line W at 39 N, as well as the Rapid-MOC moored array. The latter spans the entire Atlantic basin along 26.5 N. At tropical latitudes we have the Meridional Overturning Variability Experiment (MOVE) array at 16 N, while in the Southern Hemisphere a corresponding basin-spanning transect is being established at the latitude of Cape of Good Hope, complemented by arrays at Drake Passage.

Hakkinen, Sirpa↗

DOE OSTI2014

Structural, electronic and magnetic properties of the series of double perovskites (Ca,Sr){sub 2−x}La{sub x}FeIrO{sub 6}

Polycrystalline samples of the series of double perovskites Sr{sub 2−x}La{sub x}FeIrO{sub 6} were synthesized. Their structural, electronic and magnetic properties were investigated by X-ray powder diffraction, Mössbauer spectroscopy, magnetic susceptibility, heat capacity and electrical resistivity experiments. The compounds crystallize in a monoclinic structure and were fitted in space group P2{sub 1}/n, with a significant degree of Fe/Ir cationic disorder. As in Ca{sub 2−x}La{sub x}FeIrO{sub 6} the Sr-based system seems to evolve from an antiferromagnetic ground state for the end members (x=0.0 and x=2.0) to a ferrimagnetic order in the intermediate regions (x∼1). Since Mössbauer spectra indicate that Fe valence remains 3+ with doping, this tendency of change in the nature of the microscopic interaction could be attributed to Ir valence changes, induced by La{sup 3+} electrical doping. Upon comparing both Ca and Sr series, Sr{sub 2−x}La{sub x}FeIrO{sub 6} is more structurally homogenous and presents higher magnetization and transition temperatures. Magnetic susceptibility measurements at high temperatures on Sr{sub 1.2}La{sub 0.8}FeIrO{sub 6} indicate a very high ferrimagnetic Curie temperature T{sub C}∼700K. For the Sr{sub 2}FeIrO{sub 6} compound, electrical resistivity experiments under applied pressure suggest that this material might be a Mott insulator. - Graphical abstract: The Weiss constant as a function of La doping for the (Ca,Sr){sub 2−x}La{sub x}FeIrO{sub 6} series, indicating changes in Fe–Ir magnetic coupling on both families. - Highlights: • The double perovskite series (Ca,Sr){sub 2−x}La{sub x}FeIrO{sub 6} were synthesized. • Changes in the Fe-Ir magnetic coupling due to La doping on both series. • Evidence of high T{sub C} on Sr{sub 1.2}La{sub 0.8}FeIrO{sub 6}. • Indication of Mott insulator behavior on Sr{sub 2}FeIrO{sub 6}.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Mixed dark matter in left-right symmetric models

Motivated by the recently reported diboson and dijet excesses in Run 1 data at ATLAS and CMS, we explore models of mixed dark matter in left-right symmetric theories. In this study, we calculate the relic abundance and the elastic scattering cross section with nuclei for a number of dark matter candidates that appear within the fermionic multiplets of left-right symmetric models. In contrast to the case of pure multiplets, WIMP-nucleon scattering proceeds at tree-level, and hence the projected reach of future direct detection experiments such as LUX-ZEPLIN and XENON1T will cover large regions of parameter space for TeV-scale thermal dark matter. Decays of the heavy charged W{sup ′} boson to particles in the dark sector can potentially shift the right-handed gauge coupling to larger values when fixed to the rate of the Run 1 excesses, moving towards the theoretically attractive scenario, g{sub R}=g{sub L}. This region of parameter space may be probed by future collider searches for new Higgs bosons or electroweak fermions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Requirements Description of GAMSOR and GAMSRC

This report presents the modeling and simulation capabilities of Argonne National Laboratory’s GAMSOR and GAMSRC code that is used in present reactor analysis activities. These capabilities will then be used to establish the set of verification tasks necessary to verify GAMSOR for use on commercial projects. A similar approach was taken for the PERSENT, REBUS and DIF3D software packages. The GAMSOR program is a modified version of DIF3D used to obtain the coupled neutron gamma flux distributions for a given reactor system. GAMSOR was first developed in the 1980s and its work has progressed in parallel with DIF3D throughout its various development phases. While GAMSOR is compatible with DIF3D-FD and DIF3D-Nodal, DIF3D-VARIANT is most commonly used today and will be the focus of the present verification effort. As covered in [1], GAMSOR was built to provide more accurate heating distributions by explicitly solving for both the gamma and neutron heating distributions. Without this consideration, gamma heat is normally assumed to be deposited locally at the site of gamma production. This is acceptable for modeling some phenomena because the total energy production is preserved, but it can lead to inaccurate approximations of fluence-dependent behaviors such as fuel performance, swelling, cladding embrittlement, radiation induced creep, and power peaking. The outputs from GAMSOR are contained in multiple intermediate and final output files: FIXSRC, VARSRC, GTFLUX, GHFLUX, PWDINT, NPDINT, and GPDINT. DIF3D normally produces a PWDINT file containing power density results, with the assumption that gamma rays are absorbed where they are emitted (i.e., energy deposition is local with no modeled transport). With GAMSOR, neutron power density (NPDINT) and gamma power density (GPDINT) are both produced, with their summed power densities replacing the results in PWDINT for total heating (i.e., recoverable) power density.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Integrated Analysis of Productivity and Biodiversity in a Southern Alberta Prairie

Grasslands play important roles in ecosystem production and support a large farming and grazing industry. An accurate and efficient way is needed to estimate grassland health and production for monitoring and adjusting management to get sustainable products and other ecosystem services. Previous studies of grasslands have shown varying relationships between productivity and biodiversity, with most showing either a positive or a hump-shaped relationship where productivity peaks at intermediate diversity. In this study, we used airborne imaging spectrometry combined with ground sampling and eddy covariance measurements to estimate the spatial pattern of production and biodiversity for two sites of contrasting productivity in a southern Alberta prairie ecosystem. Resulting patterns revealed that more diverse sites generally had greater productivity, supporting the hypothesis of a positive relationship between production and biodiversity for this site. We showed that the addition of evenness to richness (using the Shannon Index of dominant species instead of the number of dominant species alone) improved the correlation with optical diversity, an optically derived metric of biodiversity based on the coefficient of variation in spectral reflectance across space. Similarly, the Shannon Index was better correlated with productivity (estimated via NDVI (Normalized Difference Vegetation Index)) than the number of dominant species alone. Optical diversity provided a potent proxy for other more traditional biodiversity metrics (richness and Shannon index). Coupling field measurements and imaging spectrometry provides a method for assessing grassland productivity and biodiversity at a larger scale than can be sampled from the ground, and allows the integrated analysis of the productivity-biodiversity relationship over large areas.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

V-T theory for the Self-Intermediate Scattering Function in a Monatomic Liquid

In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. Here, in its first application to the self intermediate scattering function (SISF), V-T theory produced an accurate account of molecular dynamics (MD) data at all wave numbers q and time t. Recently, analysis of the mean square displacement (MSD) resolved a crossover behavior that was not observed in the SISF study. Our purpose here is to apply the more accurate MSD calibration to the SISF, and assess the results. We derive and discuss the theoretical equations for vibrational and transit contributions to the SISF. The time evolution is divided into three successive intervals: the vibrational interval when the vibrational contribution alone accurately accounts for the MD data; the crossover when the vibrational contribution saturates and the transit contribution becomes resolved; and the diffusive interval when the transit contribution alone accurately accounts for the MD data. Finally, the resulting theoretical error is extremely small at all q and t. V-T theory is compared to mode-coupling theories for the MSD and SISF, and to recent developments in Brownian motion experiments and theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Visible-Light-Driven, Iridium-Catalyzed Hydrogen Atom Transfer: Mechanistic Studies, Identification of Intermediates, and Catalyst Improvements

The harvesting of visible light is a powerful strategy for the synthesis of weak chemical bonds involving hydrogen that are below the thermodynamic threshold for spontaneous H 2 evolution. Piano-stool iridium hydride complexes are effective for the bluelight- driven hydrogenation of organic substrates and contrathermodynamic dearomative isomerization. In this work, a combination of spectroscopic measurements, isotopic labeling, structure–reactivity relationships, and computational studies has been used to explore the mechanism of these stoichiometric and catalytic reactions. Photophysical measurements on the iridium hydride catalysts demonstrated the generation of long-lived excited states with principally metal-to-ligand charge transfer (MLCT) character. Transient absorption spectroscopic studies with a representative substrate, anthracene revealed a diffusion-controlled dynamic quenching of the MLCT state. The triplet state of anthracene was detected immediately after the quenching events, suggesting that triplet–triplet energy transfer initiated the photocatalytic process. The key role of triplet anthracene on the post-energy transfer step was further demonstrated by employing photocatalytic hydrogenation with a triplet photosensitizer and a HAT agent, hydroquinone. DFT calculations support a concerted hydrogen atom transfer mechanism in lieu of stepwise electron/proton or proton/electron transfer pathways. Kinetic monitoring of the deactivation channel established an inverse kinetic isotope effect, supporting reversible C(sp 2 )–H reductive coupling followed by rate-limiting ligand dissociation. Mechanistic insights enabled design of a piano-stool iridium hydride catalyst with a rationally modified supporting ligand that exhibited improved photostability under blue light irradiation. The complex also provided improved catalytic performance toward photoinduced hydrogenation with H 2 and contra-thermodynamic isomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Catalytic influence of light element incorporation in the lattice of palladium

The alloying of metals with foreign elements is a common approach for manipulating catalytic properties of active sites. For palladium-based catalysts, incorporation of light elements receives far less attention than Pd-metal alloys even though incorporated light element are catalytically significant. Due to their small size, light elements (H, B, C, and O) can occupy octahedral sites in Pd to form an interstitial phase, while palladium adjusts its lattice to accommodate the incorporation of larger light elements (S and P) to form distinct phases. The incorporated light element modifies the electronic structure of palladium, influencing the binding energy of substrates and reactive intermediates. Pd hydride and oxide often form in situ during hydrogenation or oxidation reactions, respectively, representing the (more, less) active phase of the catalyst. Further, the reactive interstitial hydrogen dissolved in Pd tends to hydrogenate reactants completely and unselectively. Pd oxide can be the active phase for oxidation reactions, and the incorporated oxygen or oxygen vacancies may participate in the reaction directly. Incorporated light elements change geometric aspects of Pd ensembles, serving the role of site blocking, ensemble isolation, or serve as an additional active site, endowing Pd with bifunctional character. We review the synthetic approaches for incorporating light elements into the palladium lattice. We summarize the catalytic influence of light element incorporation into the palladium lattice with respect to electronic and geometric modification, in situ incorporated hydrogen and oxygen, and discuss the influence of light element incorporation into Pd on specific reactions (i.e., selective hydrogenation, oxidation, electrocatalysis, and C—C cross coupling).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Internal energy dependence of the photodissociation dynamics of O 3 - using cryogenic photoelectron-photofragment coincidence spectroscopy

Photoelectron-photofragment coincidence (PPC) spectra of ozonide, O 3 - , were measured at 388 nm (E hν = 3.20 eV) using a newly constructed cryogenic octopole accumulation trap coupled to a PPC spectrometer. The photoelectron spectra reveal three processes consisting of a stable photodetachment channel, and two distinct photodissociation pathways yielding (1) O 2 + O - or (2) O + O 2 - . The first photodissociation pathway is observed in the PPC spectra by photodetachment of the O - product by a second photon, and produces electronically excited O 2 ( 1 Δ g ). The O 2 - product of the second photodissociation pathway undergoes autodetachment for O 2 - ( 2 Π g , v" > 4), a process greatly enhanced by vibrational excitation of the precursor O 3 - . Cooling anions thermalized at 300 K to <17 K in a cryogenic octopole accumulation trap essentially turns off this autodetachment pathway. The product kinetic energy distribution in coincidence with the autodetached electrons from O 2 - (v′′ = 4) exhibits resolved features consistent with bend (ν 2 ), asymmetric stretch (ν 3 ) and a stretching combination band (ν 1 + ν 3 ) in the intermediate electronic state, illustrating the insights that can be gained from kinematically complete measurements. Finally, these results are discussed in the context of the low-lying excited states of O 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Avalanches and many-body resonances in many-body localized systems

Here we numerically study both the avalanche instability and many-body resonances in strongly disordered spin chains exhibiting many-body localization (MBL). Finite-size systems behave like MBL within the MBL regimes, which we divide into the asymptotic MBL phase and the finite-size MBL regime; the latter regime is, however, thermal in the limit of large systems and long times. In both Floquet and Hamiltonian models, we identify some landmarks within the MBL regimes. Our first landmark is an estimate of where the MBL phase becomes unstable to avalanches, obtained by measuring the slowest relaxation rate of a finite chain coupled to an infinite bath at one end. Our estimates indicate that the actual MBL-to-thermal phase transition occurs much deeper in the MBL regimes than has been suggested by most previous studies. Our other landmarks involve systemwide many-body resonances: We find that the effective matrix elements producing eigenstates with systemwide many-body resonances are enormously broadly distributed. This broad distribution means that the onset of such resonances in typical samples occurs quite deep in the MBL regimes, and the first such resonances typically involve rare pairs of eigenstates that are farther apart in energy than the minimum gap. Thus we find that the resonance properties define two landmarks that divide the MBL regimes of finite-size systems into three subregimes: (i) at strongest randomness, typical samples do not have any eigenstates that are involved in systemwide many-body resonances; (ii) there is a substantial intermediate subregime where typical samples do have such resonances but the pair of eigenstates with the minimum spectral gap does not, so the size of the minimum gap agrees with expectations from Poisson statistics; and (iii) in the weaker randomness subregime, the minimum gap is larger than predicted by Poisson level statistics because it is involved in a many-body resonance and thus subject to level repulsion. Nevertheless, even in this third subregime, all but a vanishing fraction of eigenstates remain nonresonant and the system thus still appears MBL in most respects. Based on our estimates of the location of the avalanche instability, it might be that the MBL phase is only part of subregime (i) and the other subregimes are entirely in the thermal phase, even though they look localized in most respects, so are in the finite-size MBL regime.

36 MATERIALS SCIENCE↗

NASA NTRS2007

High Temperature Stability of Dissimilar Metal Joints in Fission Surface Power Systems

Future generations of power systems for spacecraft and lunar surface systems will likely require a strong dependence on nuclear power. The design of a space nuclear power plant involves integrating together major subsystems with varying materia1 requirements. Refractory alloys are repeatedly considered for major structural components in space power reactor designs because refractory alloys retain their strength at higher temperatures than other classes of metals. The relatively higher mass and lower ductility of the refractory alloys make them less attractive for lower temperature subsystems in the power plant such as the power conversion system. The power conversion system would consist more likely of intermediate temperature Ni-based superalloys. One of many unanswered questions about the use of refractory alloys in a space power plant is how to transition from the use of the structural refractory alloy to more traditional structural alloys. Because deleterious phases can form when complex alloys are joined and operated at elevated temperatures, dissimilar material diffusion analyses of refractory alloys and superalloys are needed to inform designers about options of joint temperature and operational lifetime. Combinations of four superalloys and six refractory alloys were bonded and annealed at 1150 K and 1300 K to examine diffusional interactions in this study. Joints formed through hot pressing and hot isostatic pressing were compared. Results on newer alloys compared favorably to historical data. Diffusional stability is promising for some combinations of Mo-Re alloys and superalloys at 1150 K, but it appears that lower joint temperatures would be required for other refractory alloy couples.

Locci, Ivan E.↗

DOE OSTI2020

Characterization of Tank 11H samples from tank closure cesium removal (TCCR) Batch 3 - intermediate and final samples

Savannah River Remediation (SRR) is currently operating the Tank Closure Cesium Removal (TCCR) process to remove 137 Cs from tank waste supernate using an ion exchange process. The TCCR unit processes dissolved salt from Tank 10H through a series of ion exchange columns containing crystalline silicotitanate (CST) and the effluent is then discharged to Tank 11H. Four interim samples pulled from Tank 11H during and just after the completion of processing of Batch 3 through the TCCR process have been analyzed for 137 Cs activity and density. The 137 Cs activity was found to decrease with each subsequent sample, which is consistent with the addition of decontaminated solution to Tank 11H. When compared to the expected composition from mixing the Tank 10H Batch 3 feed with the material already present in Tank 11H, the bulk chemical composition was as expected. A corrosion control sample collected from Tank 11H in June 2020 showed changes in the chemical composition and 137 Cs activity when compared to the composition measured at the end of Batch 2 processing. As there were no additions made to the tank during this period, these changes were attributed to leaching of the solids present in Tank 11H. Revision 1 of this report contains additional analyses of the fourth interim sample including inductively coupled plasma – mass spectrometry (ICP-MS) results and activities of other radionuclides. These results are consistent with the previously reported results, showing leaching from the Tank 11H heel. Notably, the 90 Sr activity was about 2.7x higher than calculated from a mixture of the original Tank 11H supernate and the Tank 10H supernate as treated by TCCR, suggesting additional leaching of Sr from the Tank 11H heel solids. In addition, Revision 1 includes analysis results for the Batch 3 Post-Production surface and variable depth samples collected in October of 2020. The Post-Production surface sample was similar in composition to the fourth interim surface sample, except for the increased Cs-137 and oxalate concentrations that were presumably associated with leaching of the Tank 11H heel solids.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Numerical investigation of equivalence ratio effects on Flex-Fuel mixing controlled combustion enabled by prechamber ignition

There is interest in adapting renewable and low-carbon intensity fuels to heavy-duty engines to help displace criteria and greenhouse gas emissions associated with diesel combustion. Low-carbon fuels have inherently low cetane numbers and thus pose a significant challenge when considering direct substitution in diesel combustion systems. Use of an actively fueled prechamber as an ignition source to initiate mixing-controlled combustion (PC-MCC) of low-cetane fuels is becoming an attractive combustion mode to alleviate the identified reactivity deficit. This work focuses on the utilization of an active prechamber to facilitate diesel-like combustion of bioethanol-gasoline fuel blends in a heavy-duty engine. Recent results in this emerging technology suggest that ignition quality is uniquely coupled to prechamber equivalence ratio. In this numerical study, the fundamental implications of prechamber equivalence ratio on the ignition performance of direct injected fuels ranging from E10 to E100 are investigated using CONVERGE. Parametric studies of the prechamber operating strategy were assessed at diesel-like conditions to characterize the performance trends relative to a diesel baseline at the same boundary conditions. Simulation results indicate that PC-MCC is flex-fuel capable and achieves diesel-like ignition qualities and combustion processes for all fuels considered under stoichiometric and rich prechamber conditions. To characterize the equivalence ratio trends observed, a novel inflow boundary modeling technique was utilized to prescribe turbulent jets in place of the prechamber where selective speciation of the jet composition was conducted to isolate the ignition contributions of radical and reacting species in lean, stoichiometric, and rich jets. The inflow boundary modeling suggests that excess fuel and combustion intermediates present in jets produced from stratified and fuel-rich prechamber operation promotes higher jet temperatures and as such are superior ignition sources. Relative to a lean prechamber jet, the peak temperature of a reacting jet from a rich prechamber was up to 600 K hotter at fixed distances from the orifice exit. Furthermore, radicals also demonstrated an influence on the ignition process, but the combustion mode was identified to be thermally dominant.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2014

Pore-Water Extraction from Unsaturated Porous Media: Intermediate-Scale Laboratory

As a remedial approach, vacuum-induced pore-water extraction offers the possibility of contaminant and water removal from the vadose zone, which may be beneficial in reducing the flux of vadose zone contaminants to groundwater. Vadose zone water extraction is being considered at the Hanford Site in Washington State as a means to remove technetium-99 contamination from low permeability sediments with relatively high water contents. A series of intermediate-scale laboratory experiments have been conducted to improve the fundamental understanding and limitations of the technique. Column experiments were designed to investigate the relations between imposed suctions, water saturations, and water production. Flow cell experiments were conducted to investigate the effects of high-permeability layers and near-well compaction on pore-water extraction efficiency. Results show that water extraction from unsaturated systems can be achieved in low permeability sediments, provided that the initial water saturations are relatively high. The presence of a high-permeability layer decreased the yield, and compaction near the well screen had a limited effect on overall performance. In all experiments, large pressure gradients were observed near the extraction screen. Minimum requirements for water extraction include an imposed vacuum-induced suction larger than the initial sediment capillary pressure, in combination with a fully saturated seepage-face boundary. A numerical multiphase simulator with a coupled seepage-face boundary conditions was used to simulate the experiments. Reasonable matches were obtained between measured and simulated results for both water extraction and capillary pressures, suggesting that numerical simulations may be used as a design tool for field-scale applications of pore-water extraction.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2012

Report on the Initial Fundamental Sodium-CO 2 Interaction Experiment

The U.S. Department of Energy (U.S. DOE) Advanced Reactor Concepts (ARC) Program is developing the Sodium-Cooled Fast Reactor (SFR) as a reactor that could dramatically improve performance in sustainability, safety, economics, security, and proliferation resistance. The near-term Program goal is to reduce technical barriers to improve the prospects of advanced technology reactor systems. In the long-term, integrated advanced reactor system designs will be developed that implement the chosen missions and complete the testing and demonstration necessary for licensing. The supercritical carbon dioxide (S-CO 2 ) Brayton cycle, coupled with an SFR, has been identified as a new and innovative energy conversion technology that could contribute to meeting these objectives especially in terms of improving economics. One appealing feature of this energy conversion system is the smaller footprint that the hardware requires relative to the traditional superheated steam cycle, which is in part due to the use of Printed Circuit Heat Exchanger TM (PCHE TM ) compact diffusion-bonded heat exchangers as the heat source heat exchanger (sodium-to-CO 2 ) as well as the recuperator and cooler modules. Although PCHEs have a high degree of structural integrity, the potential for leaks to develop between the sodium and CO 2 coolant channels in the secondary heat exchanger cannot be ruled out, leading to discharge of high pressure CO2 into the secondary coolant circuit. Due to the robustness of the PCHE design, catastrophic failure leading to CO2 jet blowdown into the intermediate sodium loop is not deemed likely. Rather, small cracks (or micro-leaks) may develop in which CO 2 will bleed into the secondary system at a relatively low rate and chemically react with the sodium. The 2012 Sodium Fast Reactor Research Plan produced by Sandia National Laboratory (Denman et al., 2012) identified the interaction between sodium and CO 2 as being among the highest priority areas of research for SFR accident initiators. In fact, the report rated both the experimental database and modeling capabilities of Na-CO 2 interactions at the lowest current state of knowledge compared with the other listed high-priority accident initiator items. In recognition of the anticipated failure mode for a PCHE sodium-to-CO 2 heat exchanger, an Argonne experiment program, called SNAKE, was initiated in FY 2010 to investigate the reaction characteristics between sodium and CO 2 under micro-leak conditions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗