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DOE OSTI2023

Analysis of degradation products in thermally treated TATB

Delineating the chemical composition of TATB (1,3,5-triamino-2,4,6-trinitrobenzene) residues produced from the exposure to abnormal thermal environments should lead to a better understanding of the decomposition paths. Identifying and quantifying each compound in thermally produced residues, monitors which compounds are degrading or forming along the decomposition route, as well as providing input for the kinetic models of those pathways. Here, in this paper, we report the methodology of isolating, identifying, and where possible, quantifying soluble compounds present in solid residues of thermally treated TATB (330 °C for tens of minutes). Samples were extracted with DMSO, separated using chromatography, and quantified using their absorption at 354 nm. Identification of unknown compounds was accomplished using high resolution mass spectrometry. TATB, F1 (diamino-dinitro-benzofurazan), HO-TATB (2,4,6-triamino-1-hydroxyl-3,5-dinitrobenzene), and T4A (1-chloro-3,5-dinitro-2,4,6-triaminobenzene) were trace compounds detected in the unreacted TATB. Ten more compounds that formed in the residues were structurally identified including F2 (amino-nitro-difurazan). Several more compounds were observed but not completely identified. We propose possible structures for the unknowns. Of the compounds formed, F1 was the most abundant compound reaching 4.5 % by weight of the degraded solid sample. Other degradation compounds were estimated to sum to trace levels, well below 1 %. Most compounds were new, having not been detected and identified in previous studies of production grade and thermally aged TATB. Many compounds only reached detectable concentrations after several min of thermal exposure.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The no boundary density matrix

We discuss a no-boundary proposal for a subregion of the universe. In the classical approximation, this density matrix involves finding a specific classical solution of the equations of motion with no boundary. Beyond the usual no boundary condition at early times, we also have another no boundary condition in the region we trace out. We can find the prescription by starting from the usual Hartle-Hawking proposal for the wavefunction on a full slice and tracing out the unobserved region in the classical approximation. We discuss some specific subregions and compute the corresponding solutions. These geometries lead to phenomenologically unacceptable probabilities, as expected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Large N algebras and generalized entropy

We construct a Type II ∞ von Neumann algebra that describes the large N physics of single-trace operators in AdS/CFT in the microcanonical ensemble, where there is no need to include perturbative 1/N corrections. Using only the extrapolate dictionary, we show that the entropy of semiclassical states on this algebra is holographically dual to the generalized entropy of the black hole bifurcation surface. From a boundary perspective, this constitutes a derivation of a special case of the QES prescription without any use of Euclidean gravity or replicas; from a purely bulk perspective, it is a derivation of the quantum-corrected Bekenstein-Hawking formula as the entropy of an explicit algebra in the G → 0 limit of Lorentzian effective field theory quantum gravity. In a limit where a black hole is first allowed to equilibrate and then is later potentially re-excited, we show that the generalized second law is a direct consequence of the monotonicity of the entropy of algebras under trace-preserving inclusions. Finally, by considering excitations that are separated by more than a scrambling time we construct a “free product” von Neumann algebra that describes the semiclassical physics of long wormholes supported by shocks. We compute Rényi entropies for this algebra and show that they are equal to a sum over saddles associated to quantum extremal surfaces in the wormhole. Surprisingly, however, the saddles associated to “bulge” quantum extremal surfaces contribute with a negative sign.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Solitons in lattice field theories via tight-binding supersymmetry

Reflectionless potentials play an important role in constructing exact solutions to classical dynamical systems (such as the Korteweg-de Vries equation), non-perturbative solutions of various large-N field theories (such as the Gross-Neveu model), and closely related solitonic solutions to the Bogoliubov-de Gennes equations in the theory of superconductivity. These solutions rely on the inverse scattering method, which reduces these seemingly unrelated problems to identifying reflectionless potentials of an auxiliary one-dimensional quantum scattering problem. There are several ways of constructing these potentials, one of which is quantum mechanical supersymmetry (SUSY). In this paper, motivated by recent experimental platforms, we generalize this framework to develop a theory of lattice solitons. We first briefly review the classical inverse scattering method in the continuum limit, focusing on the Korteweg-de Vries (KdV) equation and SU(N) Gross-Neveu model in the large N limit. We then generalize this methodology to lattice versions of interacting field theories. Our analysis hinges on the use of trace identities, which are relations connecting the potential of an equation of motion to the scattering data. For a discrete Schrödinger operator, such trace identities had been known as far back as Toda; however, we derive a new set of identities for the discrete Dirac operator. We then use these identities in a lattice Gross-Neveu and chiral Gross-Neveu (Nambu-Jona-Lasinio) model to show that lattice solitons correspond to reflectionless potentials associated with the discrete scattering problem. These models are of significance as they are equivalent to a mean-field theory of a lattice superconductor. To explicitly construct these solitons, we generalize supersymmetric quantum mechanics to tight-binding models. We show that a matrix transformation exists that maps a tight-binding model to an isospectral one which shares the same structure and scattering properties. The corresponding soliton solutions have both modulated hopping and onsite potential, the former of which has no analogue in the continuum limit. We explicitly compute both topological and non-topological soliton solutions as well as bound state spectra in the aforementioned models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Absolute entropy and the observer’s no-boundary state

We investigate the no-boundary proposal for closed universes with an observer. We argue that the observer’s no-boundary state is the identity operator on the physical Hilbert space, i.e., the maximum entropy state and show this explicitly in Jackiw-Teitelboim gravity. Geometrically, the no-boundary state is a bra-ket wormhole. Expectation values in the no-boundary state provide a trace for the observer’s algebra, which allows one to define von Neumann entropy for observers in different universes as the relative entropy with respect to the no-boundary state. This result is consistent with all previously discussed cases of traces for invariantly defined regions.

Cosmological models↗

DOE OSTI2020

Assessing microbial residues in soil as a potential carbon sink and moderator of carbon use efficiency

Abstract A longstanding assumption of glucose tracing experiments is that all glucose is microbially utilized during short incubations of ≤2 days to become microbial biomass or carbon dioxide. Carbon use efficiency (CUE) estimates have consequently ignored the formation of residues (non-living microbial products) although such materials could represent an important sink of glucose that is prone to stabilization as soil organic matter. We examined the dynamics of microbial residue formation from a short tracer experiment with frequent samplings over 72 h, and conducted a meta-analysis of previously published glucose tracing studies to assess the generality of these experimental results. Both our experiment and meta-analysis indicated 30–34% of amended glucose-C ( 13 C or 14 C) was in the form of residues within the first 6 h of substrate addition. We expand the conventional efficiency calculation to include residues in both the numerator and denominator of efficiency, thereby deriving a novel metric of the potential persistence of glucose-C in soil as living microbial biomass plus residues (‘carbon stabilization efficiency’). This new metric indicates nearly 40% of amended glucose-C persists in soil 180 days after amendment, the majority as non-biomass residues. Starting microbial biomass and clay content emerge as critical factors that positively promote such long term stabilization of labile C. Rapid residue production supports the conclusion that non-growth maintenance activity can illicit high demands for C in soil, perhaps equaling that directed towards growth, and that residues may have an underestimated role in the cycling and sequestration potential of C in soil.

Geyer, Kevin (ORCID:0000000252182745)↗

DOE OSTI2021

Potential defect structure effects in the volatility separation of sub-picogram quantities of fission and activation products from an irradiated UO2 matrix

Here, the use of fluorination as a rapid separation technique for quantification of trace-mass, short-lived isotopes is illustrated. Single crystal 238 UO 2 was exposed to a 14 MeV neutron source to produce mixed fission and activation products. Selective removal of trace volatile fluorides from non-volatile ones produced two results of interest. A decrease in background produced better detection and quantification of select analytes across the gamma spectrum. Second, at the very low burnup condition described, the volatility behaviors of common isotopes were altered relative to their well-established behaviors in higher burnup metal and metal oxide fuels.

Fission and activation product separations↗

DOE OSTI2025

Sample screening of uranium ore concentrates using portable spectrophotometers: investigating the correlation between visible colors and chemical signatures

A research collaboration between the Japan Atomic Energy Agency and the Department of Energy’s National Nuclear Security Administration examined nuclear forensic signatures and analytical methods for tracing the origins of uranium ore concentrates (UOCs). Here, this study focuses on utilizing portable spectrophotometers capable of reflectance measurements in the visible light spectrum as a potential rapid screening tool for nuclear forensics analysis. Unlike laboratory-based near-infrared spectroscopy or digital image analysis, this research investigated the potential to correlate visible color measurements with key nuclear forensics signatures using seven types of UOC samples with known origins and three UOC certified reference materials. Results demonstrated that distinct color groups, quantified using CIELAB values, correlated with major uranium compounds. Furthermore, the findings indicated that trace elements can influence the UOC colors, providing additional insights into material characteristics. Although this approach requires further validation across a broader range of UOC species, this study demonstrated that simple colorimetric analysis using visible spectrophotometry, which does not require complex sample preparation or data processing, can serve as a practical and novel rapid tool for preliminary screening and attribution in nuclear forensics investigations.

and nuclear chemistry↗

DOE OSTI2026

A case study on the use of carbon sticky tabs for microbeam uranium isotope measurement with an emphasis on understanding the influence of subtle variations in substrate composition

In this paper we integrate laser induced breakdown spectroscopy (LIBS), large geometry secondary ion mass spectrometry (LG-SIMS), laser ablation—multi collector—inductively coupled plasma—mass spectrometry (LA-MC-ICP-MS), and trace elemental compositions obtained by bulk digestion from a suite of commercially available carbon sticky tabs to determine if subtle variations in the tab’s composition can be tied to shifts in the observed uranium isotopic composition of the IRMM-2020 standard relative to its ‘true’ value. The results suggest that, although clear differences exist in the relative abundances of carbon and hydrogen across the various carbon sticky tabs examined, as well as differences in their trace elemental and total uranium concentrations, these differences do not appear to influence the LG-SIMS or LA-MC-ICP-MS uranium isotope ratio measurements, or the appearance of the uranium mass spectrum scans. Instead, the quality (i.e., precision and accuracy) of the LG-SIMS and LA-MC-ICP-MS results are directly proportional to the observed signal intensity at the time of analysis. For the LG-SIMS measurements, there does appear to be a direct correlation between 235U1H hydride formation rates and vacuum conditions within the instrument’s analytical chamber. Furthermore, none of the carbon sticky tabs examined by LG-SIMS displayed evidence of elevated background uranium content. While a preliminary correlation was observed between the uranium isotope background signal during LA-MC-ICP-MS and the total uranium concentrations determined by isotope dilution, none of the tabs displayed a high enough analytical background to affect the isotope ratio measurements.

Zirakparvar, Alex [ORNL] (ORCID:0000000337797730)↗

DOE OSTI2021

$\mathrm{PPT}$-Multicore: performance prediction of Open$\mathrm{MP}$ applications using reuse profiles and analytical modeling

In this report we present PPT-Multicore, an analytical model embedded in the Performance Prediction Toolkit (PPT) to predict parallel applications’ performance running on a multicore processor. PPT-Multicore builds upon our previous work towards a multicore cache model. We extract LLVM basic block labeled memory trace using an architecture-independent LLVM-based instrumentation tool only once in an application’s lifetime. The model uses the memory trace and other parameters from an instrumented sequentially executed binary. We use probabilistic and computationally efficient reuse profiles to predict the cache hit rates and runtimes of OpenMP programs’ parallel sections. We model Intel’s Broadwell, Haswell, and AMD’s Zen2 architectures and validate our framework using different applications from PolyBench and PARSEC benchmark suites. The results show that PPT-Multicore can predict cache hit rates with an overall average error rate of 1.23% while predicting the runtime with an error rate of 9.08%.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Multiphysics analysis of fuel fragmentation, relocation, and dispersal susceptibility–Part 3: Thermal hydraulic evaluation of large break LOCA under high-burnup conditions

Increasing the peak rod average burnup of pressurized water reactor (PWR) fuel beyond 62 GWd/tU may increase fuel fragmentation, relocation, and dispersal (FFRD) susceptibility during a large break loss of coolant accident (LBLOCA). TRACE thermal hydraulic (TH) LBLOCA analyses were performed for a realistic 24-month high-burnup PWR equilibrium cycle, to inform subsequent transient BISON high-burnup FFRD susceptibility evaluations. Realistic LBLOCA systems behavior was first established by configuring to and comparing with the BEMUSE OECD LBLOCA benchmark. Fuel and operating conditions were then applied from high-burnup VERA depletion calculations. LBLOCA simulations were performed for 281 selected high-burnup rods, for which transient TH boundary conditions were collected for later use in BISON. The TRACE results indicated that rod linear heat rate (rather than burnup) is the main predictor of peak cladding temperature (PCT) during the event. PCT typically occurred at a local burnup lower than the rod-average burnup, especially for twice-burned fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Smart culture medium optimization for recombinant protein production: Experimental, modeling, and AI/ML-driven strategies

Recombinant protein production (RPP) is central to biotechnology, where recombinant proteins are used as either end products or catalysts in the synthesis of chemicals, fuels, and materials. Among the major cost drivers, culture medium plays a pivotal role in determining protein yield and quality. This review presents a comprehensive perspective on the critical stages of “smart” culture medium optimization: planning, screening, modeling, optimization, and validation. In the planning stage, we examine the nutritional and energetic roles of medium components, including carbon, nitrogen, amino acids, salts, and trace metals, and their impacts on culture parameters such as pH, oxidative state, and osmolality. We highlight the variability in trace metal content due to water sources, culture vessels, and raw materials, which can substantially influence RPP. The screening stage covers Design of Experiments (DoE) approaches, assessing their theoretical basis, implementation, and limitations. For modeling, we describe methods that integrate experimental data to develop predictive models for smart medium formulation. Model-based optimization strategies can then be employed to select optimal media compositions for a given application. The validation stage aims to evaluate model predictions and provide feedback for model training and refinement. Finally, we survey mechanistic and artificial intelligence/machine learning (AI/ML)-driven models as integrated, transformational tools for predictive modeling of bioprocess conditions, nutrient availability, cellular metabolism, and protein quality, with the goal of optimizing culture media to enhance protein yields while reducing costs and environmental impact. We conclude by addressing the challenges of translating laboratory-scale medium optimization to industrial-scale settings and exploring future AI/ML-driven approaches that may overcome current bottlenecks and accelerate medium design for RPP. Overall, this review provides a unified framework for advancing smart medium design in RPP.

Artificial Intelligence/Machine Learning (AI/ML)↗

DOE OSTI2026

Adsorption-based direct air capture using hierarchical porous composites prepared via confined-space crystallization

Capturing CO₂ at trace concentration remains a critical challenge in sustainable carbon management via adsorption, as conventional adsorbents suffer from low CO₂ selectivity, poor moisture tolerance, and energy-intensive regeneration requirements. Here, we report a hierarchical Ba²⁺-exchanged silicoaluminophosphate (Ba²⁺-CSAPO-34) composite synthesized via confined-space crystallization within an activated carbon matrix. Comprehensive characterization revealed a confined nucleation mechanism and the successful incorporation of Ba²⁺ active sites within the SAPO-34 framework, achieved via a two-step liquid ion-exchange protocol. The core-shell architecture combines the selective CO₂ binding of Ba²⁺-functionalized SAPO-34 with the hydrophobic protection of the carbon shell. Fixed-bed adsorption tests demonstrated strong CO₂ binding (at 500-2500 ppm), no roll-up, and effective suppression of water affinity, while maintaining high selectivity even at 90% relative humidity. A phenomenological adsorption model, validated against dynamic breakthrough data, accurately predicted dynamic adsorption behavior under real-world operating conditions, enabling rational process design for direct air capture (DAC) and closed-loop life support systems. Furthermore, these results establish Ba²⁺-CSAPO-34 as a scalable, moisture-resistant adsorbent that addresses key limitations in trace CO₂ capture, advancing practical implementation of carbon removal technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Sectoral and growth rate control on elemental uptake by individual calcite crystals

Heterogeneous distribution of trace elements (impurities) within individual calcite crystals is a phenomenon commonly observed in natural and laboratory systems. Changes in thermodynamic intensive parameters (mostly chemical potential and temperature) cannot always explain the inhomogeneous impurity patterns in calcite crystals and it has been suggested that growth rate and crystallographic orientation may exert strong effects on elemental incorporation into calcite. In addition, there are a number of experimental studies on micro-scale element (E) distribution between non-equivalent pairs of calcite vicinal faces (known as sectoral zoning); however, the variability of partition coefficients (e.g., K E = (E/Ca) calcite /(E/Ca) fluid ) within individual crystals remains undetermined. In this study, we have extended the work on elemental distribution between crystal sectors to evaluation of partition coefficients of trace and minor elements (Li, B, Mg, and Sr) in calcite crystal faces (10–14) and (01-12), whose growth rates were assessed. Growth entrapment model (GEM) and lattice strain theory were applied to explain K E heterogeneity by varying near-surface diffusivity of Mg and Sr and by varying surface enrichment factor for Li, B, Mg, and Sr. Decoupling of sectoral and growth rate effects reveals that sectoral zoning plays a key role in elemental distribution. More specifically, K Li and K B vary by more than one order of magnitude and K Mg varies by a factor of two within individual crystal faces. Strontium sectoral distribution is different from those of Li, B, and Mg and K Sr varies by up to a factor of two. Finally, these behaviors likely reflect different mechanisms of incorporation of Li, B, Mg, and Sr into calcite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Corrosion characteristics of monolithic SiC materials in beryllium-bearing molten fluoride salt

In this work, chemical vapor deposited SiC single crystal and polycrystals were exposed to a static beryllium-bearing molten fluoride salt, 2LiF–BeF 2 for 500 and 1000 h at 750 °C. Overall, the single crystal and polycrystalline SiC materials experienced slight weight loss and nominal surface etching regardless of the material type. Localized pitting and nonuniform Si removal from surface regions were associated with trace metal impurities and oxygen. Cross-sectional observation revealed minimal subsurface changes in the microstructure. The corrosion damage processes were similar to those reported for molten LiF–KF–NaF salt with trace impurities, indicating that the impurities significantly affect SiC corrosion.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Species- and element-specific patterns of metal flux from contaminated wetlands versus metals shed with exuviae in emerging dragonflies

Dragonfly adults and their aquatic immature stages are important parts of food webs and provide a link between aquatic and terrestrial components. During emergence, contaminants can be exported into terrestrial food webs as immature adults fly away or be shed with their exuviae and remain in the wetland. Our previous work established metals accumulating in dragonfly nymphs throughout a contaminated constructed wetland designed to regulate pH and sequester trace metals from an industrial effluent line. In this paper we evaluated the concentration and mass of metals leaving the wetland in flying emergents versus remaining in the wetland with the shed exuviae in 10 species of dragonflies belonging to 8 genera. Nine elements (Cu, Zn, Cd, Mn, V, Mg, Fe, Al, Pb) were evaluated that include essential and nonessential elements as well as trace and major metals. Metal concentrations in the emergent body and exuviae can differ by orders of magnitude. Aluminum, Fe, Mn, and Pb were largely shed in the exuviae. Vanadium and Cd were more variable among species but also tended to be shed with the exuviae. In contrast, Cu, Zn, and Mg showed a higher tendency to leave the wetland with an emerging dragonfly. Metals shed in dragonfly exuviae can moderate the transport of metals from contaminated wetlands. Taxonomic- and metal-specific variability in daily metal flux from the wetland depended upon concentration accumulated, individual body mass, and number of individuals emerging, with each factor's relative importance often differing among species. This illustrates the importance of evaluating the mass of metals in an individual and not only concentrations. Furthermore, differences in numbers of each species emerging will magnify differences in individual metal flux when calculating community metal flux. A better understanding of the variability of metal accumulation in nymphs/larvae and metal shedding during metamorphosis among both metals and species is needed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Synchrotron-based X-ray fluorescence microscopy mapping the ionome of a toxic freshwater cyanobacterium

Harmful algal blooms (HABs) pose a major environmental concern across the globe. In abundance, cyanobacteria, or so-called green-blue algae can produce extremely dangerous cyanotoxins that harm humans and animals. This study focused on the mapping and distribution of intracellular macro-and micronutrients of the widespread freshwater cyanobacteria Microcystis aeruginosa (M. aeruginosa). Towards a better understanding of trace metal uptake and homeostasis throughout the cell cycle, we quantitatively mapped the spatial distribution of the elements P, K, Fe, Ca, Zn, Mn, and Cu across the ultrastructure of frozen-hydrated single cells using state-of-theart X-ray nanofluorescence imaging at the Advanced Photon Source (APS) at Argonne National Laboratory. Further, bulk cellular nutrient and trace metal content correlated well with the total intracellular elemental content in individual cells obtained by quantitative synchrotron X-ray fluorescence measurements. Multi-dimensional mappings showed P and K atoms colocalized as discrete semicircular hotspots that were analyzed with respect to their stoichiometry. Elevated Cu and Ca concentrations were detected along division plane of cells. P and K were found to have similar spatial elemental distribution with about 65% and 69% of the total cellular P and K, respectively, located at the hotspots. The P and K colocalization were refined further using nanotomography, showing a K envelope surrounding the P core. Inorganic P and organic P compounds were specified using solution-state 31 P nuclear magnetic resonance (NMR) spectroscopy from M. aeruginosa. Of the total extracted P determined by 31 P NMR spectroscopy, 47% were found to be nucleotides while only 11% were polyphosphates. Multimodal X-ray imaging provides a better understanding of intracellular biochemical processes in cyanobacteria, helping us monitor and combat an emerging environmental threat.

31P NMR spectroscopy↗

DOE OSTI2022

Boron isotopes in blue diamond record seawater-derived fluids in the lower mantle

Boron is a quintessential crustal element but its conspicuous presence in diamond – a mantle mineral – raises questions about potential subduction pathways for boron and other volatiles. It has been a long-standing goal to characterize the isotopic composition of boron in blue, boron-bearing (Type IIb) diamonds to reveal its origin. Mineral inclusions indicate that Type IIb diamonds crystallize at transition zone to lower mantle depths, meaning that if the boron is subducted it would trace a pathway of volatile elements into the deep mantle. Here, using off-line laser ablation sampling, we present the first boron isotope compositions, along with trace element contents and carbon isotope compositions, of a suite of blue diamonds mainly sourced from the Cullinan diamond mine in South Africa. The ten analyzed blue diamonds have a wide range in δ 11 B, between -9.2 ± 2‰ and -0.5 ± 2‰, compared to the more restricted range for mid-ocean ridge basalts (-7.1 ± 0.9‰). Carbon isotope values for the blue diamonds range between -20.6 and -1.8‰, with a mode at -17‰, significantly more negative than the main mantle mode at -5‰. Combined, the boron and carbon isotope compositions require fluid input from subducted oceanic lithosphere down into deep mantle source regions of blue diamonds. This finding highlights a deep subduction pathway for volatiles to stoke the source regions of deeply-derived magmas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗