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DOE OSTI2022

Generalized symmetry breaking scales and weak gravity conjectures

We explore the notion of approximate global symmetries in quantum field theory and quantum gravity. We show that a variety of conjectures about quantum gravity, including the weak gravity conjecture, the distance conjecture, and the magnetic and axion versions of the weak gravity conjecture can be motivated by the assumption that generalized global symmetries should be strongly broken within the context of low-energy effective field theory, i.e. at a characteristic scale less than the Planck scale where quantum gravity effects become important. For example, the assumption that the electric one-form symmetry of Maxwell theory should be strongly broken below the Planck scale implies the weak gravity conjecture. Similarly, the violation of generalized non-invertible symmetries is closely tied to analogs of this conjecture for non-abelian gauge theory. This reasoning enables us to unify these conjectures with the absence of global symmetries in quantum gravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Coupled Thermo-Hydrological-Mechanical-Chemical Behavior of Anisotropic Granite for Geologic Disposal of High-Level Radioactive Waste: A Core-Scale Laboratory Investigation

The coupled thermo-hydrological-mechanical-chemical (THMC) behavior of rock within an Excavation Damaged Zone (EDZ) is critical for the safety and long-term performance of a geological repository for high-level radioactive wastes. While many laboratory experiments have been conducted to investigate EDZ rocks, the flow and deformation characteristics resulting from anisotropic rock textures and microcrack distribution under triaxial loading and elevated temperatures remain poorly understood. Particularly, cracks at various scales serve as fast paths for fluid flow and solute transport and present as focal points of mechanical weakness, which complicate the coupled THMC processes in anisotropic EDZ rocks and challenge modeling predictions. Here, in this study, a series of core-scale experiments was conducted on three granite samples under repository-relevant conditions. These rock samples were obtained from the Grimsel Underground Research Laboratory (URL), featured by anisotropic minerals (represented by bedding layers) and microcrack distributions and coarse cm-scale grain sizes. During the experiments, samples were subjected to an elevated temperature at 90 °C and different triaxial loading conditions either by radial (normal to bedding layers) or axial (parallel to bedding layers) compaction. Water was injected into the samples, and the rock permeability evolutions and effluent water chemistry were monitored closely. For intact samples, thermal expansion of minerals at 90 °C resulted in a large, 75% irreversible permeability reduction and rock strengthening under radial compaction, while thermal impact was limited to a 15% permeability reduction under axial compaction. In contrast, for a sample containing open cracks, the growth of fractures during the experiment resulted in an abrupt permeability increase and fast failure at 90 °C. The effluent water chemistry indicates much more considerable mineral dissolution from large shear sliding than that in rocks dominated by mechanical compaction. These results helped better understand the coupled THMC processes in anisotropic rocks containing cracks, evaluate the behaviors of EDZ rocks, and predict the long-term evolution of EDZ for the performance of the repositories.

Coupled THMC processes↗

DOE OSTI2026

Characterizing Turbulence at a Forest Edge: Comparing Sub-Filter Scale Turbulence Models in Simulations of Flow over a Canopy

In wildfires, atmospheric turbulence plays a major role in the transfer of turbulent kinetic energy. Understanding how turbulence feeds back into a dynamical system is important, down to the varying small scales of fuel structures (i.e. pine needles, grass). Large eddy simulations (LES) are a common way of numerically representing turbulence. The Smagorinsky model (1963) serves as one of the most studied sub-grid scale representations in LES. In this investigation, the Smagorinsky model was implemented in HIGRAD/FIRETEC, LANL’s coupled fire-atmosphere model. This study was motivated by the need to quantitatively investigate the vorticity budget equation in HIGRAD/FIRETEC. The Smagorinsky turbulent kinetic energy (TKE) was compared to FIRETEC’s 1.5-order TKE eddy-viscosity subgrid-scale model, known as the Linn turbulence model. This was done in simulations of flow over flat terrain with a homogeneous, cuboidal canopy in the center of the domain. Examinations of the modeled vertical TKE profile and turbulent statistics at the leading edge, and throughout the canopy, show that the Smagorinsky model provides comparable results to that of the original closure model posed in FIRETEC.

58 GEOSCIENCES↗

DOE OSTI2024

Exploring the Potential of Residual Impurities in Germanium Detectors for MeV-Scale Dark Matter Detection

Abstract The direct detection of MeV-scale dark matter (DM) particles hinges on achieving an exceptionally low-energy detection threshold. Germanium (Ge) detectors, meticulously tailored with precise impurity compositions, hold the potential to enhance sensitivity to energy levels below the sub-electronvolt (sub-eV) range. This study explores the behavior of residual impurities inherent to Ge detectors at helium temperatures, unveiling a captivating freeze-out phenomenon leading to the formation of excited localized states known as dipole states. Using compelling evidence from relative capacitance measurements obtained from two detectors, we elucidate the transition of impurity atoms from free charge states to these dipole states as the temperature drops from 11 to 6.5 K. Our investigation comprehensively covers the intricate formation of these dipole states in bothn-type andp-type impurities. Furthermore, we shed light on the electric field generated by these dipole states, revealing their ability to trap charges and facilitate the creation of cluster dipole states. Confirming findings from previous measurements, we establish that these excited dipole states exhibit a binding energy of less than 10 meV, offering an exceptionally low detection threshold for MeV-scale DM. Building upon this concept, we propose the development of a 1-kg Ge detector with internal charge amplification—an innovative approach poised to surpass electrical noise and enable the detection of MeV-scale DM with unprecedented sensitivity.

Physics↗

DOE OSTI2021

Large-scale dissolution of sintered Mo disks

Non-uranium production of 99 Mo via neutron capture or by photonuclear reaction using an electron accelerator is receiving considerable attention. For commercial production of 99 Mo, post-irradiation processes must incorporate a robust design for easy scale-up. Once developed, large-scale chemical processes must be optimized for hot-cell operations and potential automation. In this work, we present experimental results on the large-scale dissolution of sintered Mo disks using three 50% hydrogen peroxides from different suppliers. Dissolution rates obtained for 600-g Mo batches and potential reasons for different dissolution behaviors is discussed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

Linking Friction Scales from Nano to Macro via Avalanches

Abstract Steady-state fluctuations in the friction force of molybdenum disulfide (MoS 2 ), a prototypical lamellar solid, were analyzed experimentally for newton-scale forces and computationally via molecular dynamics simulations for nanonewton-scale forces. A mean field model links the statics and the dynamics of the friction behavior across these eight orders of magnitude in friction force and six orders of magnitude in friction force fluctuations (i.e., avalanches). Both the statistics and dynamics of the avalanches match model predictions, indicating that friction can be characterized as a series of avalanches with properties that are predictable over a wide range of scales.

Salners, Tyler (ORCID:0000000332647944)↗

DOE OSTI2022

A Conterminous USA-Scale Map of Relative Tidal Marsh Elevation

Abstract Tidal wetlands provide myriad ecosystem services across local to global scales. With their uncertain vulnerability or resilience to rising sea levels, there is a need for mapping flooding drivers and vulnerability proxies for these ecosystems at a national scale. However, tidal wetlands in the conterminous USA are diverse with differing elevation gradients, and tidal amplitudes, making broad geographic comparisons difficult. To address this, a national-scale map of relative tidal elevation ( Z * MHW ), a physical metric that normalizes elevation to tidal amplitude at mean high water (MHW), was constructed for the first time at 30 × 30-m resolution spanning the conterminous USA. Contrary to two study hypotheses, watershed-level median Z * MHW and its variability generally increased from north to south as a function of tidal amplitude and relative sea-level rise. These trends were also observed in a reanalysis of ground elevation data from the Pacific Coast by Janousek et al. (Estuaries and Coasts 42 (1): 85–98, 2019). Supporting a third hypothesis, propagated uncertainty in Z * MHW increased from north to south as light detection and ranging (LiDAR) errors had an outsized effect under narrowing tidal amplitudes. The drivers of Z * MHW and its variability are difficult to determine because several potential causal variables are correlated with latitude, but future studies could investigate highest astronomical tide and diurnal high tide inequality as drivers of median Z * MHW and Z * MHW variability, respectively. Watersheds of the Gulf Coast often had propagated Z * MHW uncertainty greater than the tidal amplitude itself emphasizing the diminished practicality of applying Z * MHW as a flooding proxy to microtidal wetlands. Future studies could focus on validating and improving these physical map products and using them for synoptic modeling of tidal wetland carbon dynamics and sea-level rise vulnerability analyses.

Holmquist, James R. (ORCID:0000000325466766)↗

DOE OSTI2025

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Scaling microstructural processes in the sintering of ionic ceramics

A multi-scale framework, combining a multiphase field formulation and large deformation mechanics, was developed as a stepping stone to perform the data analytics of the microstructural level kinetics of a sintering solid. Relevant microstructural information from this framework, such as grain, stress, and porosity statistics, was scaled up to describe the macroscopic level sintering kinetics. Here, the developed formulation was applied to describe the electric field assisted sintering of Y 2 O 3 . Microstructural inhomogeneities in a multi-granular solid result in the formation of a field of compressive stress networks, which interleave with low compression and weakly tensile regions, defining a scaffolding for sintering concentration regions to develop. A Poisson effect-induced lateral stress network is also naturally self-induced as a result of the mechanical constraints imposed by the sintering apparatus. For long sintering times, localized shear stresses enhancing mass flow along grain boundaries and internal surfaces develop. Three-sided pores are removed by either vacancy transport to the surrounding pores, or move towards the external surfaces through grain boundary diffusion. Four- and higher order-sided pores stabilize because an equal amount of vacancies are gained and lost through the connecting grain boundaries. Grain dewetting contributes to pore coalescence, suggesting that pore kinetics and grain growth are coupled and should be analyzed in concert. The combined sintering and grain growth kinetics define six regimes of sintering behavior: (1) T, the transient regime; (2) E$_Υ$, the surface energy dominated, early sintering regime, where the grain growth exponent, p = 1, and the stress concentration factor, $f$ ~ $1/\hat{ρ}^{4.6}$; (3) E S , the stress dominated, early sintering regime, where p = 1 and $f$ ~ $1/\hat{ρ}^{4}$; (4) I$_Υ$, the surface energy dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4.6}$; (5) I S , the stress dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4}$; and (6) L, the late sintering regime, where p = 3 and $f$ ~ 1. At the macroscopic level, the rapid densification and suppression of grain growth observed in the electric field assisted sintering process is a consequence of the compounding effects of the underlying stress-, transport-, and interfacial-energy-induced energy minimization kinetics, as predicted by the multi-scale framework.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Development of a variable tensioning system to reduce separation force in large scale stereolithography

Projection micro stereolithography (PµSL) is an additive manufacturing tool that offers multiple advantages, including unparalleled resolution and throughput, but the ability to print high viscosity resin for large-scale parts is limited. One of the key challenges in PµSL is to separate a newly polymerized layer from the vat floor without damaging the part. Since the separation force scales with the printing area, the risk of damaging the part increases significantly with larger-scale systems and must be addressed. In this paper, a novel roll-to-roll, variable tensioning system is proposed to reduce the separation force during printing. A mathematical model is proposed to predict the separation force for different 2D geometries, and a set of experiments is conducted on an experimental prototype to validate the model. Finally, the effects of different separation parameters including peel rate and peel angle are discussed in detail. The results show that the proposed tensioning system reduces the separation force significantly.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Part-scale microstructure prediction for laser powder bed fusion Ti-6Al-4V using a hybrid mechanistic and machine learning model

Laser powder bed fusion (LPBF) Ti-6Al-4V is widely studied for use in structural applications in aerospace and medical industries, but mechanical anisotropy and microstructural inhomogeneity prohibits its wider adoption. Although successful microstructure prediction models have been developed, a remaining challenge is their limited integration across length/time scales and validation by experimental studies. Here, this work proposes a physics-augmented machine learning surrogate model to unite predictions of LPBF temperature, β phase morphology and texture, and α/α’ formation into a single framework that is calibrated and validated with experiments. First, a phase field (PF) model of the martensitic β→α’ transformation is developed and calibrated using data from in-situ synchrotron cyclic heating/cooling studies quantifying the variation of α phase fraction with time. In parallel, an established finite difference-Monte Carlo (FDMC) model predicts the part-scale temperature profile and β grain formation during solidification. A dataset is developed using LPBF cyclic temperature descriptors from the FDMC model as inputs and corresponding α/α’ phase fraction and width from the PF model as outputs. Five machine learning (ML) regression models are tested and optimized, having mean absolute error in testing ≤ 4 %, and the k-nearest neighbors (KNN) model is selected as the best performing. The KNN model is called at the nodal level during post-processing of the FDMC model to replace and downscale the response of the PF model. The combined agility and accuracy of the hybrid FDMC-ML model enables part-scale microstructure predictions that can be further used for property predictions to accelerate AM process optimization.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Scale-up study of enhancing algal growth through bioaugmentation with the indole-3-acetic acid producing bacteria Azospirillum brasilense

Algae-based wastewater treatment technologies can recover nutrients while generating algal biomass with diverse application potentials. While numerous bacteria have demonstrated the ability to enhance algal growth through symbiotic relationships in laboratory settings, scaling this benefit to larger applications remains challenging due to complex wastewater conditions and microbe-algae dynamics. This study explores the effectiveness of bioaugmentation with Azospirillum brasilense, a plant growth-promoting bacterium known for producing the phytohormone indole-3-acetic acid (IAA), in boosting algal productivity within an Algaewheel wastewater treatment system. Through a series of experiments conducted at lab-, pilot-, and full-scale levels, we evaluated the impact of bioaugmentation on algal growth and developed a bioaugmentation strategy for an Algaewheel system. The results indicate that a biweekly dosing, achieving a final bioaugmenting cell density of 0.2–4 × 10 9 cells/L, effectively doubles the biomass productivity in a residential subdivision wastewater treatment plant in Northern Illinois. The bacterial production of IAA was the primary mechanism driving this enhancement, as demonstrated by the similar growth and yield improvements observed with chemically supplemented IAA and bioaugmentation across all experimental scales. High-throughput sequencing of 18S rRNA genes revealed that the algal community in the bioaugmented tank exhibited more stable biodiversity than the control. Additionally, bioaugmentation improved nutrient removal efficiency during winter, highlighting its potential to enhance the overall performance and sustainability of algae-based wastewater systems. The developed bioaugmentation and chemical treatment methods offer further operational solutions for managing yield, optimizing biochemical profiles, and enhancing biofuel production potential.

Algae-bacterial symbiotic relationship↗

DOE OSTI2025

New capabilities for rapid depletion analysis of pebble-bed reactors in SCALE

The SCALE Leap-In for Cores at Equilibrium (SLICE) method leverages capabilities available in the SCALE modeling and simulation suite to facilitate rapid estimation of equilibrium core inventories for flowing-pebble reactor systems in support of a variety of fuel cycle applications. New capabilities that compliment the SLICE method have been developed for the ORIGAMI interface to ORIGEN in SCALE to facilitate rapid depletion calculations for flowing-pebble systems. New features include a more generalized and flexible means of specifying interpolation dimensions, the ability to evaluate pebbles moving through user-defined “axial zones” in each of the pebble’s multiple passes through the core, and the treatment of differential velocities across radial channels (representing both pebble-to-pebble and wall-to-pebble friction effects). ORIGAMI thus provides an efficient user interface to define a pebble’s path and irradiation histories of its multiple passes through the core to calculate the pebble’s time-dependent inventories, which can be useful in various applications domains such as safeguards, criticality safety, and disposal analyses. The consistency of new ORIGAMI approach was verified against the solution obtained using the SLICE method with ORIGEN-ARP, showing excellent agreement.

Skutnik, Steven E. [Oak Ridge National Laboratory ↗

DOE OSTI2021

An assessment of the harvesting and fuel performance of a single-pass cut-and-chip harvester in commercial-scale short-rotation poplar crops as influenced by crop and weather conditions

There is a need for data on commercial-scale harvesting operations in hybrid poplar short rotation crops to better understand costs and logistics, especially for modeling large scale biorefineries. An investigation was conducted on the in-field performance of a single-pass cut-and-chip harvester operating in commercial fields for over 370 individual wagon loads representing a range of crop and field conditions. Mean material capacity peaked at 70 Mg h -1 in dry conditions in lower biomass (<60 Mg ha -1 ), but was only 28 Mg h -1 during wet conditions and often higher standing biomass. Wet ground conditions require the harvester to divert additional power to maintaining forward movement, which results in decreased material capacity and increased fuel consumption. Crops with higher standing biomass had taller trees that do not always feed as smoothly into the harvester, slowing forward progress and lowering material capacity. Mean crop specific fuel consumption, L of fuel per Mg of biomass processed, generally decreased as standing biomass increased. When standing biomass was above 40 Mg ha -1 mean crop specific fuel consumption (FCC) was 1.69 L Mg -1 in dry conditions and 3.98 L Mg -1 in wet conditions, but when standing biomass was below 40 Mg ha-1 FCC increased drastically (as high as 5 L Mg -1 ) because the harvester is putting more effort into forward speed instead of material processing. Developing relationships between material capacity and fuel consumption based on standing biomass and ground conditions at representative scales are essential for conducting environmental and economic analyses of these systems.

09 BIOMASS FUELS↗

DOE OSTI2023

A laboratory-scale compression feed screw for characterizing continuous feeding of dense granular materials

Compression feed screws are commonly used in biorefineries for the continuous feeding of biomass feedstock into reactors. Developing methods to assess the feasibility of feeding granular materials in a compression feed screw is critical for reducing solids handling issues during operation. A laboratory-scale compression feed screw has been built to measure critical process parameters of the feeding operation, namely the driving torque and the mass flow rate. The process parameters of two granular materials, microcrystalline cellulose Avicel PH-200 and milled corn stover are measured using the laboratory-scale feeder. The results show that a larger torque is required to feed corn stover than Avicel PH-200, even though the former consists of more compressible particles. Further, the device can capture real-time fluctuations in the process parameters during operation. Here, the laboratory-scale feeder can be used to compare the feeding of different granular materials and the measured parameters can be used to validate predictive models for a compression screw feeding process.

09 BIOMASS FUELS↗

DOE OSTI2020

Modelling urban-scale occupant behaviour, mobility, and energy in buildings: A survey

The proliferation of urban sensing, IoT, and big data in cities provides unprecedented opportunities for a deeper understanding of occupant behaviour and energy usage patterns at the urban scale. This enables data-driven building and energy models to capture the urban dynamics, specifically the intrinsic occupant and energy use behavioural profiles that are not usually considered in traditional models. Although there are related reviews, none have investigated urban data for use in modelling occupant behaviour and energy use at multiple scales, from buildings to neighbourhood to city. This survey paper aims to fill this gap by providing a critical summary and analysis of the works reported in the literature. We present the different sources of occupant-centric urban data that are useful for data-driven modelling and categorise the range of applications and recent data-driven modelling techniques for urban behaviour and energy modelling, along with the traditional stochastic and simulation-based approaches. Finally, we present a set of recommendations for future directions in data-driven modelling of occupant behaviour and energy in buildings at the urban scale.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

High-yield growth kinetics and spatial mapping of single-walled carbon nanotube forests at wafer scale

Emerging commercial applications of vertically aligned, single-walled carbon nanotube (SWCNT) “forests” require synthesis that minimizes nanotube diameter while maximizing number density across substrate areas exceeding centimeter scale. To address this need, we synthesized SWCNT forests on full silicon wafers with notable reproducibility and uniformity, and co-optimized growth for small diameters and high densities across large areas to access new territory in this 3D parameter space. We mapped the spatial uniformity of key structural features using Raman microscopy, synchrotron X-ray scattering, and Rutherford backscattering spectrometry. Low C 2 H 2 flux over sub-nm Fe/Mo catalysts produced small-diameter SWCNTs (2.1 nm) at high number densities (2.26 × 10 12 cm -2 ) on wafers up to 6 in. Although removing Mo resulted in larger SWCNT diameters and lower densities (<0.7 × 10 12 cm -2 ), mass conversion rates from C 2 H 2 to SWCNT product were high and remarkably invariant for catalyst compositions and densities (i.e., 47.7% or 1.30 × 10 6 % g-catalyst -1 on 4-in. wafers). These carbon conversion efficiencies far exceed typical benchtop reactors and are on par with the best reported literature values. Our detailed elucidation of correlations among structural characteristics within this resource-efficient process is expected to guide future scale-up efforts of SWCNT forest growth beyond wafer scale.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗