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At least 289 records · Page 16

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DOE OSTI2021

Partial deconfinement at strong coupling on the lattice

We provide evidence for partial deconfinement — the deconfinement of a SU(M) subgroup of the SU(N) gauge group — by using lattice Monte Carlo simulations. We take matrix models as concrete examples. By appropriately fixing the gauge, we observe that the M × M submatrices deconfine. This gives direct evidence for partial deconfinement at strong coupling. We discuss the applications to QCD and holography.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Kinetics and Reactor Modeling of VFA Ketonization for Sustainable Aviation Fuel Production

Ketonization of volatile fatty acids (VFAs) produced via arrested methanogenesis of wet waste represents the only unit operation of wet waste upgrading to sustainable (net-zero or negative life cycle CO2 emissions) aviation fuel not currently in industrial practice. Ketone product yields of close to 100% have been obtained during gas-phase reactions of VFAs over oxide catalysts at the laboratory scale, but design of an industrial ketonization reactor requires understanding of the impacts of reactant and product partial pressures, deactivation, and heat and mass transport phenomena on observed ketonization rates. Our work leverages rigorous kinetic analysis of ketonization processes to inform reactor scale-up efforts through packed-bed reactor modeling. We first present results of a kinetic study of ketonization of a model VFA, hexanoic acid, over an industrial ZrO2 catalyst performed in a packed-bed microreactor in conditions free of significant heat or mass transfer gradients. Major findings of the analysis include: (i) hexanoic acid saturates all catalyst active sites at relatively low partial pressure (~10 kPa) and (ii) ketonization products 6-undecanone, water, and CO2 inhibit reaction rates. Kinetic data are used to fit a rate expression quantifying the functional dependence of ketonization rate on partial pressures of VFA reactants and ketone, water, and CO2 products. A packed-bed reactor model describing vapor-phase hexanoic acid ketonization over ZrO2 extrudate catalysts is developed based on the kinetic model. The effects of (i) bed- and pellet-scale mass- and heat-transfer limitations and (ii) axial pressure drop guide our development of recommendations for optimal sizing, temperature, and influent flow composition of an industrial-scale ketonization reactor. The quantitative understanding of VFA ketonization developed in this study represents an advance toward derisking the VFA ketonization step of wet waste upgrading to sustainable aviation fuel.

biojet↗

DOE OSTI2020

Wildfire Smoke Particle Properties and Evolution, from Space-Based Multi-Angle Imaging

Emitted smoke composition is determined by properties of the biomass burning source and ambient ecosystem. However, conditions that mediate the partitioning of black carbon (BC) and brown carbon (BrC) formation, as well as the spatial and temporal factors that drive particle evolution, are not understood adequately for many climate and air-quality related modeling applications. In situ observations provide considerable detail about aerosol microphysical and chemical properties, although sampling is extremely limited. Satellites offer the frequent global coverage that would allow for statistical characterization of emitted and evolved smoke, but generally lack microphysical detail. However, once properly validated, data from the National Aeronautics and Space Administration (NASA) Earth Observing System’s Multi-Angle Imaging Spectroradiometer (MISR) instrument can create at least a partial picture of smoke particle properties and plume evolution. We use in situ data from the Department of Energy’s Biomass Burning Observation Project (BBOP) field campaign to assess the strengths and limitations of smoke particle retrieval results from the MISR Research Aerosol (RA) retrieval algorithm. We then use MISR to characterize wildfire smoke particle properties and to identify the relevant aging factors in several cases, to the extent possible. The RA successfully maps qualitative changes in effective particle size, light absorption, and its spectral dependence, when compared to in situ observations. By observing the entire plume uniformly, the satellite data can be interpreted in terms of smoke plume evolution, including size-selective deposition, new-particle formation, and locations within the plume where BC or BrC dominates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

3D-Printable Fluoropolymer Gas Diffusion Layers for CO 2 Electroreduction

The electrosynthesis of value-added multicarbon products from CO 2 is a promising strategy to shift chemical production away from fossil fuels. Particularly important is the rational design of gas diffusion electrode (GDE) assemblies to react selectively, at scale, and at high rates. However, the understanding of the gas diffusion layer (GDL) in these assemblies is limited for the CO 2 reduction reaction (CO 2 RR): particularly important, but incompletely understood, is how the GDL modulates product distributions of catalysts operating in high current density regimes > 300 mA cm -2 . Here, 3D-printable fluoropolymer GDLs with tunable microporosity and structure are reported and probe the effects of permeance, microstructural porosity, macrostructure, and surface morphology. Under a given choice of applied electrochemical potential and electrolyte, a 100× increase in the C 2 H 4 :CO ratio due to GDL surface morphology design over a homogeneously porous equivalent and a 1.8× increase in the C 2 H 4 partial current density due to a pyramidal macrostructure are observed. Overall, these findings offer routes to improve CO 2 RR GDEs as a platform for 3D catalyst design.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Experimental Demonstration of Dark‐State Metasurface Laser with Controllable Radiative Coupling

Abstract Lasing at the nanoscale using plasmonic nanoparticles offers the prospect of strong field concentration, hence strong light−matter interactions, low lasing thresholds, and ultrafast operation. However plasmonic nanoparticles suffer from high dissipative and radiative losses, the latter being rigidly tied to the shape of the nanoparticles and symmetry of their localized plasmon resonant modes. To overcome this limitation, recent theoretical work proposes using direct lasing into dark surface states to construct lasers that conceptually allow for independent implementation of the lasing state and its coherent radiation output. Here, lasing in dark resonant states of a metasurface laser and controllable coherent outcoupling of radiation with the aid of a tightly coupled, weakly radiative metasurface are demonstrated experimentally. The laser is implemented using a thin, low‐loss dielectric film supporting surface mode‐like dark dielectric bound states and the coupling metasurface is composed of small non‐resonant scatterers that controllably but weakly perturb the dark mode and turn it partially bright. Distinct far‐field signatures that can be observed experimentally for both dark and bright lasing are identified and demonstrated. The scalability of this design, here implemented for lasing in the near‐infrared, enables large‐aperture ultra‐thin coherent light sources with controllable emission from the infrared to the visible.

36 MATERIALS SCIENCE↗

DOE OSTI2024

On gauge amplitudes first appearing at two loops

We study scattering amplitudes in massless non-abelian gauge theory where all outgoing gluons have positive helicity. It has been argued recently by Costello that for a particular fermion representation (8 fundamentals plus one antisymmetric-tensor representation in SU(N)) the one-loop amplitudes vanish identically. We show that this vanishing leads to previously-observed identities among one-loop color-ordered partial amplitudes. We then turn to two loops, where Costello has computed the all-plus amplitudes for this theory, as rational functions of the kinematics for any number of gluons using the celestial chiral algebra (CCA) bootstrap. We show that in dimensional regularization, these two-loop amplitudes are not rational, and they are not even finite as ϵ → 0. However, the finite remainder for four gluons agrees with the formula by Costello. In addition, we provide a mass regulator for the infrared-divergent loop integrals; with this regulator, the CCA bootstrap formula is recovered exactly. Finally, we use the CCA bootstrap to compute the double-trace terms in the theory at two loops for an arbitrary number of gluons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Probing the surface chemistry for reverse water gas shift reaction on Pt(1 1 1) using ambient pressure X-ray photoelectron spectroscopy

Using ambient pressure XPS (APXPS), we explored carbon dioxide (CO 2 ) adsorption and CO 2 hydrogenation on Pt(1 1 1) single crystal surface to observe the activation of CO 2 and the subsequent reaction mechanism. In pure CO 2 , we observed CO adsorbates and adsorbed oxygen on Pt(1 1 1) derived from CO 2 dissociation at room temperature. The introduction of H 2 (at a pressure ratio of 1:1 (H 2 :CO 2 )) increased the production of CO across all temperatures by facilitating the removal of surface oxygen. As a consequence, the surface could expose sites that could then be utilized for producing CO. Under these conditions, the reverse water–gas shift (RWGS) reaction was observed starting at 300 °C. At higher H 2 partial pressure (10:1 (H 2 :CO 2 )), the RWGS reaction initiated at a lower temperature of 200 °C and continued to enhance the conversion of CO 2 with increasing temperatures. Our results revealed that CO 2 was activated on a clean Pt(1 1 1) surface through the dissociation mechanism to form adsorbed CO and O at room temperature and at elevated temperatures. Introducing H 2 facilitated the RWGS as adsorbed oxygen was consumed continuously to form H 2 O, and adsorbed CO desorbed from the surface at elevated temperatures. This work clearly provides direct experimental evidence for the surface chemistry of CO 2 dissociation and demonstrates how hydrogen impacts the RWGS reaction on a platinum surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Determining the oxidation behavior of matrix graphite

This work presents the oxidation behavior of matrix graphite in air. Matrix graphite, graphite powder/flakes bonded by a small amount of non-graphitic carbon, surrounds coated fuel particles in order to form cylindrical fuel compacts (in prismatic core designs) or spheres (in pebble-bed reactor designs). This work focuses on oxidation tests conducted on two matrix graphite materials, one provided by Kairos Power and the other A3 matrix graphite. Some of the tests followed American Society for Testing and Materials (ASTM) oxidation testing standards using a vertical furnace system and others were performed in a thermogravimetric analyzer (TGA). It was determined that, at temperatures of 450 °C–700 °C, the oxidation rate of the Kairos matrix graphite follows the Arrhenius equation. In comparison with A3 matrix graphite, the Kairos matrix graphite shows better oxidation resistance at high temperatures (≥550 °C), but also a higher oxidation rate at low temperatures. Both the A3 matrix graphite and the Kairos matrix graphite materials may experience preferential oxidation of the partially graphitized binder. An oxygen penetration gradient was also observed when using the three characterization methods (i.e., optical microscope, x-ray tomography [XCT], and density profile by the lathe) enlisted in this research. In conclusion, the oxygen penetration depth increases with decreasing isothermal oxidation temperature, while the center of the oxidized samples (10% weight loss) remains almost untouched even at 500 °C.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Elucidating the Competitive Hydrodeoxygenation of Lignin-Derived Oxygenates over Bulk MoO 3 Catalyst through Kinetic Analysis

Ambient pressure hydrodeoxygenation (HDO) of lignin-derived oxygenates over molybdenum oxide-based catalysts is an effective strategy to produce chemicals that can be directly integrated into our existing petrochemical infrastructure. Complexities pertaining to the simultaneous kinetic and mechanistic analysis of HDO have limited research endeavors to single-compound systems. Although valuable insight into the catalytic reaction has been gained through this approach, it provides limited understanding of the competitive adsorption behavior manifest in a realistic multioxygenate reaction environment. To address this shortcoming, simultaneous gas-phase acetone and anisole HDO was performed at 330 °C and ≤1 bar H 2 partial pressure over bulk MoO 3 . Propene, propane, and benzene were the HDO products formed, showing a similar product distribution to the single-compound system. Selectivity to propene and propane was ∼14 times higher than benzene, even at three times higher anisole partial pressure compared to acetone. A negative anisole HDO (−0.97 ± 0.22) rate order with varying acetone partial pressure suggested a strong inhibition effect on anisole HDO by acetone. Conversely, with increasing anisole partial pressure, a rate order of −0.07 ± 0.12 was observed for acetone HDO, implying a weak impact of anisole cofeed on acetone HDO. A kinetic-driven approach was taken to estimate the relative adsorption constants of the oxygenates. Acetone exhibited a 6.4 times higher adsorption propensity on the HDO active site than anisole. Relative adsorption constants for phenolics increased with increasing basicity of the oxygenate but decreased for aliphatic molecules, suggesting a volcano-shaped relationship. The results suggest the possibility of an optimal electron density around the molecule’s oxygen atom to maximize the molecule’s adsorption strength.

acid sites↗

DOE OSTI2021

UO 2 F 2 particulate formation in an impinging jet gas reactor

Computational fluid dynamics (CFD), chemical kinetics, and aerosol dynamics were combined to model the formation of uranyl fluoride particles from the hydrolysis of uranium hexafluoride gas. This chemical process has been studied for many decades, however, detailed measurements of aerosol formation have only become available in the past few years which provide a basis for model comparison. Here, CFD simulations predicted complicated flow patterns in the impinging jet gas reactor. Aerosol formation simulations also predicted higher mass concentrations than were observed experimentally. This suggested that experimental data provided a partial representation which was subsequently enhanced by modeling and simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The generation of a multiphase medium in ‘Splash’ bridge systems: towards an understanding of star formation suppression in turbulent galaxy systems

ABSTRACT Cloud–cloud collisions in splash bridges produced in gas-rich disc galaxy collisions offer a brief but interesting environment to study the effects of shocks and turbulence on star formation rates in the diffuse intergalactic medium, far from the significant feedback effects of massive star formation and active galactic nucleus. Expanding on our earlier work, we describe simulated collisions between counter-rotating disc galaxies of relatively similar mass, focusing on the thermal and kinematic effects of relative inclination and disc offset at the closest approach. This includes essential heating and cooling signatures, which go some way towards explaining the luminous power in H$_2$ and [C ii] emission in the Taffy bridge, as well as providing a partial explanation of the turbulent nature of the recently observed compact CO-emitting clouds observed in Taffy by the Atacama Large Millimeter Array (ALMA). The models show counter-rotating disc collisions result in swirling, shearing kinematics for the gas in much of the post-collision bridge. Gas with little specific angular momentum due to collisions between counter-rotating streams accumulates near the centre of mass. The disturbances and mixing in the bridge drive continuing cloud collisions, differential shock heating, and cooling throughout. A wide range of relative gas phases and line-of-sight velocity distributions are found in the bridges, depending sensitively on initial disc orientations, and the resulting variety of cloud collision histories. Most cloud collisions can occur promptly or persist for quite a long duration. Cold and hot phases can largely overlap throughout the bridge or can be separated into different parts of the bridge.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Role of magnetic and structural symmetry breaking in forming the Mott insulating gap in Nb 3 ⁢Cl 8

The α-phase of the gapped insulator Nb 3 Cl 8 has recently emerged as the long-sought critical testing bed for examining the importance of strong interelectronic correlation vs symmetry breaking in understanding insulation of such Mott compounds. Structural symmetry breaking detected by density functional theory (DFT) energy lowering (such as dimer formation, disproportionation, or Jahn-Teller distortions) explains insulation in both d-electron Mott-like systems and in non-d-electron cases without recourse to strong correlation. Yet, in Nb 3 Cl 8 , structural symmetry breaking alone (viz. formation of Nb trimers) fails to explain insulation, leading instead to a partially occupied metallic flat band, in contrast with experimental observations. We examine the role of magnetic symmetry breaking, noting that Nb 3 Cl 8 is an observed paramagnet (not an antiferromagnet), thus potentially carrying also short-range ordered magnetic moments. Describing the latter as a polymorphous distribution of nonzero local moments with total zero net magnetization is demonstrated to lower the DFT total energy, while gapping the system without recourse to strong correlation or long-range magnetic order. This suggests that degeneracy removal by symmetry breaking in mean-field-like approaches—either structural, or magnetic, or both—can reduce or eliminate the need for strong correlation, allowing the use of DFT for such Mott systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Lowering of Tc in Van Der Waals Layered Materials Under In-Plane Strain

The dependence of electromechanical behavior on strain in ferroelectric materials can be leveraged as parameter to tune ferroelectric properties such as the Curie temperature. For van der Waals materials, a unique opportunity arises because of wrinkling, bubbling, and Moiré phenomena accessible due to structural properties inherent to the van der Waals gap. Here, we use piezoresponse force microscopy and unsupervised machine learning methods to gain insight into the ferroelectric properties of layered CuInP2S6 where local areas are strained in-plane due to a partial delamination, resulting in a topographic bubble feature. We observe significant differences between strained and unstrained areas in piezoresponse images as well as voltage spectroscopy, during which strained areas show a sigmoid-shaped response usually associated with the response measured around the Curie temperature, indicating a lowering of the Curie temperature under tensile strain. These results suggest that strain engineering might be used to further increase the functionality of CuInP2S6 through locally modifying ferroelectric properties on the micro- and nanoscale.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Hanging String Cuts in SPR Caverns: Modeling Investigation and Comparison with Sonar Data

Investigation of leaching for oil sales includes looking closely at cavern geometries. Anomalous cavern "features" have been observed near the foot of some caverns subsequent to partial drawdowns. One potential mitigation approach to reducing further growth of preexisting features is based on the hypothesis that reducing the brine string length via a "string cue' would serve to move the zone associated with additional leaching to a location higher up in the cavern and thus away from the preexisting feature. Cutting of the hanging string is expected to provide a control of leaching depth that could be used to "smooth" existing features and thus reduce geomechanical instability in that region of the cavern. The SANSMIC code has been used to predict cavern geometry changes (i.e., the extent of cavern growth with depth) based on variable input parameters for four caverns: West Hackberry 11 (WH11), West Hackberry 113 (WH113), Big Hill 104 (BH104), Big Hill 114 (BH114). By comparing the initial sonar geometry with resultant geometries calculated by the SANSMIC code, conclusions may be drawn about the potential impact of these variables on future cavern growth. Ultimately, these conclusions can be used to assess possible mitigation strategies such as the potential advantage of cutting versus not cutting a brine string. This work has resulted in a recommendation that a hanging string cut of 80 ft in WH11 would be beneficial to future cavern geometry, while there would be little to no benefit to string cuts in the other three caverns investigated here. The WH11 recommendation was followed in 2019, resulting in an operational string cut. A sonar performed after the string cut showed no adverse leaching in the area of the preexisting flare, as expected from the results of the preliminary SANSMIC runs described in this report. Additional SANSMIC modeling of the actual amount of injected raw water resulted in good agreement with the post-cut sonar.

02 PETROLEUM↗

DOE OSTI2024

The Monolithic Heat Pipe Microreactor Reference Plant Model

This work introduces a reference plant model for a generic monolithic heat-pipe-cooled microreactor. The model will serve as a springboard to develop future evaluation models in the licensing process of similar microreactor designs at the U.S. Nuclear Regulatory Commission. This model has been developed with the Comprehensive Reactor Analysis Bundle and its specifications are based on open literature publications for the eVinci TM design. BlueCRAB is the U.S. Nu- clear Regulatory Commission non-light-water reactor analysis system based on the Multiphysics Object-Oriented Simulation Environment framework, which can couple the Griffin, BISON, and Sockeye applications to resolve the various physics that are essential for the safety analysis of this type of reactor system. The core specifications includes tristructural isotropic fuel, graphite monolith, graphite reflectors, and drums composed of graphite and B 4 C. No moderator or burnable poison pins are used in the design. The fuel enrichment is reduced to control excess reactivity in the core. This core design is not optimized and only serves for testing purposes, since the primary objective of this work is to exercise the multiphysics coupling for this type of reactor system. A three dimensional (3D) core heterogeneous Griffin discrete ordinates (SN) transport model allows the precise calculation of the flux distribution and pin powers. Griffin transfers the power density distribution and obtains a temperature distribution to and from BISON. The BISON model com- putes the 3D core temperature distribution and is coupled to 876 Sockeye subapplications running a heat pipe model. This 3D conduction model is coupled to the various heat pipes via heat flux boundary conditions. The model includes a small gap between the heat pipe and the monolith. Convective heat transfer boundaries with either ambient temperature or condenser temperature as heat sinks are imposed at the model boundaries. The 2D Sockeye heat pipe model uses a vapor- only methodology, which provides the needed resolution for transient calculations and allows the determination of various heat pipe limits. This approach is superior to the superconductor model traditionally used in steady-state calculations. BlueCRAB computes steady-state power and temperature distributions that serve as the initial condition for a loss-of-heat-sink transient simulation. The steady-state results show significant peaking due to the position of the control drum, but this is a characteristic of the particular design used, which is not optimized at this stage. The transient results show the reactor power slowly stabilizing towards a 3% power level after the partial loss of secondary heat removal. Several recriticalities are observed due to cooling through the secondary system but the reactor is self-stabilizing and behaves as expected.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

On gauge amplitudes first appearing at two loops

Dixon, Lance J↗

DOE OSTI2023

Experimental study on kinetic oxidation of graphite IG-110 by steam

Graphite is proposed for use in High-temperature Gas-cooled Reactors (HTGRs) as the fuel matrix, neutron moderator/reflector, and core structural material. One important property of nuclear grade graphite is their resistance to oxidation in high-temperature environment. Extensive investigation has been performed in the literature for graphite oxidation by air. However, available experimental data are still limited for graphite oxidation by steam under conditions comparable to a postulated steam ingress accident in HTGRs. In this study, the oxidation rate of graphite IG-110 by steam was measured at temperatures from 850 to 1100 °C with the steam partial pressure varying from 0.5 to 20.0 kPa and the hydrogen partial pressure varying from 0 to 2.0 kPa. Further analysis confirms the oxidation process in this present study is dominated by the chemical kinetics, which lends credit to the data for being used to develop numerical models. It was observed that the increase of the kinetic oxidation rate with the steam partial pressure tends to become less apparent if the steam partial pressure keeps increasing. In addition, it was found that the partitioning of hydrogen inhibits the graphite-steam reaction process even with the steam partial pressure up to 20.0 kPa. However, this inhibiting effect starts to become saturated when the hydrogen partial pressure exceeds 1.0 kPa. The oxidation rates were fitted to the conventional Langmuir-Hinshelwood (LH) and Boltzmann-enhanced Langmuir-Hinshelwood (BLH) models by a multivariable optimization algorithm. The BLH model exhibits a better accuracy than the LH model within the specified experimental conditions. The predicted oxidation rate using the BLH model shows a mean relative difference of about 24% with the maximum difference of about 55% when compared with our experimental data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Time-resolved imaging of atoms and molecules in laser-produced uranium plasmas

Gas-phase oxidation of uranium (U), plume chemistry, and its impact on optical emission features of the uranium plasma are investigated. Plasmas were produced via nanosecond laser ablation of a natural uranium target in a chamber where uranium oxidation was controlled by varying the oxygen partial pressure within argon cover gas. Monochromatic imaging of uranium atoms and monoxide molecules was performed using narrowband optical filters, which clearly reveals the spatio-temporal evolution of these species in the plasma. Uranium oxides are found to be formed at the plasma edges, where lower temperatures favor molecular recombination. Segregation between the distribution of uranium atoms and monoxide species is observed at later times of plasma evolution, and is more apparent at lower oxygen partial pressures. At higher oxygen partial pressures, significant variation in plume morphology is noticed for UO species, which is attributed to higher rate of oxide (UxOy) formation at the plume edges. The monochromatic images of U atoms and molecules and corresponding spectral features at various oxygen partial pressures presented here provide a unique insight into gas-phase, high-temperature uranium oxidation, and its chemistry and have implications for a wide range of nuclear applications, from stand-off detection of radioisotopes to forensics and safeguards.

(140.3440) Laser-induced breakdown, (280.4788) Opt↗