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DOE OSTI2022

Support Vector Machines for Estimating Decision Boundaries with Numerical Simulations

Many engineering design problems can be formulated as decisions between two possible options. This is the case, for example, when a quantity of interest must be maintained below or above some threshold. The threshold thereby determines which input parameters lead to which option, and creates a boundary between the two options known as the decision boundary. This report details a machine learning approach for estimating decision boundaries, based on support vector machines (SVMs), that is amenable to large scale computational simulations. Because it is computationally expensive to evaluate each training sample, the approach iteratively estimates the decision boundary in a manner that requires relatively few training samples to glean useful estimates. The approach is then demonstrated on three example problems from structural mechanics and heat transport.

25 ENERGY STORAGE↗

DOE OSTI2022

Transitioning from Stage-III to Stage-IV: Cosmology from galaxy×CMB lensing and shear×CMB lensing (Final Report for Grant SC0021429 "Cosomology with Galaxy and CMB Surveys: Mitigating Systematic Effects Through Combining Datasets")

We examine the cosmological constraining power from two cross-correlation probes between galaxy and cosmic microwave background (CMB) surveys: the cross-correlation of lens galaxy density with CMB lensing convergence $\langle δ_g$$^κ\text{CMB}\rangle$, and source galaxy weak lensing shear with CMB lensing convergence $\langle^{γκ}$$_{\text{CMB}}\rangle$. These two cross-correlation probes provide an independent cross-check of other large-scale structure constraints and are insensitive to galaxy-only or CMB-only systematic effects. In addition, when combined with other large-scale structure probes, the cross-correlations can break degeneracies in cosmological and nuisance parameters, improving both the precision and robustness of the analysis. In this work, we study how the constraining power of $\langle δ_g$$^κ\text{CMB}\rangle + \langle^{γκ}$$_{\text{CMB}}\rangle$ changes from Stage-III (ongoing) to Stage-IV (future) surveys. Given the flexibility in selecting the lens galaxy sample, we also explore systematically the impact on cosmological constraints when we vary the redshift range and magnitude limit of the lens galaxies using mock galaxy catalogs. We find that in our setup, the contribution to cosmological constraints from $\langle δ_g$$^κ\text{CMB}\rangle$ and $\langle^{γκ}$$_{\text{CMB}}\rangle$ are comparable in the Stage-III data sets; but in Stage-IV surveys, the noise in$\langle δ_g$$^κ\text{CMB}\rangle$ becomes subdominant to cosmic variance, preventing $\langle δ_g$$^κ\text{CMB}\rangle$ to further improve the constraints. This implies that to maximize the cosmological constraints from future $\langle δ_g$$^κ\text{CMB}\rangle$ + $\langle^{γκ}$$_{\text{CMB}}\rangle$ analyses, we should focus more on the requirements on$^{γκ}$$_{\text{CMB}}\rangle$ instead of$\langle δ_g$$^κ\text{CMB}\rangle$. Furthermore, the selection of the lens sample should be optimized in terms of our ability to characterize its redshift or galaxy bias instead of its number density.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Rapid AI-based Dissection of Ashes using Raman and XRF Spectroscopy (RADAR-X)

Waste-to-energy (WTE) facilities incinerate ~35 million tons of municipal solid waste annually in the United States. The incineration process reduces the mass and the volume of the waste fraction by over 75 and 95%, respectively. The fraction left after incineration remains as ash residues and is referred to as WTE ash, compromising of bottom and fly ash. In the United States, ~10 million tons of WTE ashes are generated annually and predominantly landfilled because of the lack of secondary end-use pathways. This incurs a significant financial burden (landfilling costs) on U.S. WTE facilities and also results in the loss of materials to the landfill. The primary objective of this research is to understand better the elemental and mineralogical composition of WTE ashes from diverse origins and find composition dependent upcycling pathways for diverting these ashes from landfills. This primary objective was addressed through three research tasks –(Task I) An AI-led Multi-Modal Approach for Compositional Analysis, (Task II) Developing a Dissolution-Based Test for Real Time Analysis, and (Task III) Establishing composition-dependent end uses. The chemical composition of WTE ash is dependent on two factors, i.e., the input waste composition and the operational parameters of a WTE facility (combustion conditions). Amongst these two factors, the input waste composition will likely show spatial and temporal variation. As a result, the chemical composition of WTE ash will also fluctuate. To understand the spatial and temporal variation in WTE ash composition, in Task I, we collected 128 ash samples (62 bottom ash and 66 fly ash samples) from 11 WTE facilities located in 11 U.S. states and characterized them via X-ray Fluorescence, powder X-ray Diffraction, and Raman Spectroscopy. The findings from this extensive characterization work indicated that the key elements in WTE fly ashes are Ca, Cl (greater than 10 wt. %), Si, S, K, Zn ( between 1 and 10 wt. %), Mg, Al, P, Ti, Fe, Cu, Br, and Pb (between 0.1 and 1 wt. %). Similarly, the key elements in WTE bottom ash fraction finer than 45μm are Ca (greater than 10 wt. %), Mg, Al, Si, S, Cl, K, Ti, Fe, Zn (between 1 and 10 wt. %), P, V, Cr, Mn, Cu, Br, and Pb (between 0.1 and 1 wt. %). Here, we note that the dominant fraction of WTE bottom ash is the coarse fraction. The coarse WTE bottom ash fraction (rich in silicon) was not characterized in this study because of excessive grinding requirements and their unsuitability as a supplementary cementitious material due to their coarse nature. The elements in WTE bottom ashes are present as calcite, anhydrite, vaterite, hydroxyapatite, quartz, bassanite, gehlenite, akermanite, hydrocalumite, and portlandite. Similarly, the mineralogical species present in WTE fly ashes are calcium chloride hydroxide, halite, calcite, anhydrite, sylvite, hydrocalumite, vaterite, hannebachite, quartz, and bassanite. Temporal variation in ash composition may also result in significant fluctuations in chemical compositions. Therefore, a WTE facility may need to monitor the ash composition (elemental and mineralogical composition) in real time. In Task I, we evaluated the possibility of using a portable X-ray fluorescence (XRF) spectrometer to monitor the elemental composition in real-time. Specifically, we collected XRF data on identical specimens via a portable XRF spectrometer (low-end) and a lab-based benchtop XRF spectrometer (high-end). The collected data was used to train an A.I. algorithm (portable XRF data as an input and benchtop XRF data as an output) to predict accurate elemental composition using portable XRF data. Finally, we developed a 2-minute photobleaching protocol to monitor the mineralogical characteristics of WTE ashes via Raman spectroscopy. Overall, the activities in Task I improved our understanding of ash composition and developed techniques to monitor elemental and mineralogical composition in near real-time. Based on the findings of Task I, we find that WTE ashes exhibit wide variability in mineralogy. For ICP-based elemental analysis, all the mineralogical species in WTE ashes must be brought into solution. This is traditionally accomplished with acid digestion using a combination of multiple acids. However, acid digestion with multiple acids is time-consuming and often fails to ensure complete digestion of the ash matrix. To address this limitation, in Task II, we developed an alkali-fusion-based digestion protocol using a combination of lithium tetraborate, lithium metaborate, and their combinations as possible alkali fluxes for digesting WTE ashes entirely and rapidly. The validity of the developed method was evaluated on two standard ash specimens, i.e., SRM 1633c coal fly ash and BCR-176R incineration fly ash specimen. The findings suggest that the developed protocol can ensure complete digestion of elements such as Al, Ba, Ca, Cr, Cu, Mg, Mn, P, Sr, V, Zn, Be, K, and rare earth elements. The recent changes in the energy market towards renewables and increased metal recycling have resulted in reduced supplies of supplementary cementitious materials (coal fly ash and slag). Therefore, in Task III, we evaluated the possibility of employing WTE ashes as SCMs. As the chemical composition of WTE ashes varies temporally (on an hourly basis), there was also a need to develop tests that can evaluate the suitability of material to act as supplementary cementitious material rapidly, i.e., in a few minutes. Therefore, in Task II, we also developed a rapid test to assess the suitability of a material to act as an SCM in 5 minutes. This represents a significant advance over the state-of-the-art R 3 test, which takes ~144 hours. This test was initially validated on amorphous aluminosilicates, such as calcined clays, and could be extended to evaluate other industrial by-products, such as WTE ashes. In Task III, we evaluated the possibility of employing WTE ashes for two applications, i.e., as an SCM and a lime substitute for clay stabilization. The findings from Task I indicated that WTE ashes are enriched in chlorine and, therefore, cannot be used directly as an SCM due to corrosion-related risks and altered hydration kinetics. Accordingly, we developed an ash treatment protocol to reduce the solubility of chlorine-containing species in WTE ashes. The developed treatment protocol also immobilized lead in certain mineral forms. As a result of the treatment, WTE ashes can be used as SCMs without any corrosion or heavy metal leaching concerns. The second application examined in this study was clay stabilization. WTE ashes are calcium-rich and can be an adequate lime replacement for clay stabilization. Our findings reveal that the sum of the concentrations of Ca(OH) 2 and CaClOH controls the clay stabilization capability of WTE ashes. In summary, in this work, we evaluated the elemental and mineralogical characteristics of U.S. WTE ashes from diverse origins and developed tests to evaluate the chemical characteristics of these ashes in real time through a portable XRF and a benchtop Raman spectrometer. Based on the chemical characteristics of these ashes, we developed an ash treatment process to enable the use of WTE ashes as an SCM and also evaluated the possibility of employing these ashes for clay stabilization. Overall, the findings from this work enables the diversion of WTE ashes from landfills for multiple end-uses, i.e., as an SCM or a lime substitute for clay stabilization.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A Hybrid Gradient Method to Designing Bayesian Experiments for Implicit Models

Bayesian experimental design (BED) aims at designing an experiment to maximize the information gathering from the collected data. The optimal design is usually achieved by maximizing the mutual information (MI) between the data and the model parameters. When the analytical expression of the MI is unavailable, e.g.,having implicit models with intractable data distributions, a neural network-based lower bound of the MI was recently proposed and a gradient ascent method was used to maximize the lower bound [1]. However, the approach in [1] requires a pathwise sampling path to compute the gradient of the MI lower bound with respect to the design variables, and such a pathwise sampling path is usually inaccessible for implicit models. In this work, we propose a hybrid gradient approach that leverages recent advances in variational MI estimator and evolution strategies (ES)combined with black-box stochastic gradient ascent (SGA) to maximize the MI lower bound. This allows the design process to be achieved through a unified scalable procedure for implicit models without sampling path gradients. Several experiments demonstrate that our approach significantly improves the scalability of BED for implicit models in high-dimensional design space.

Zhang, Jiaxin↗

DOE OSTI2025

Analysis of Niobium Electropolishing Using a Generalized Distribution of Relaxation Times Method

Using electrochemical impedance spectroscopy, we have devised a method of sensing the microscopic surface conditions on the surface of niobium as it is undergoing an electrochemical polishing (EP) treatment. The method uses electrochemical impedance spectroscopy (EIS) to gather information on the surface state of the electrode without disrupting the polishing reaction. The EIS data is analyzed using a so-called distribution of relaxation times (DRT) method. Using DRT, the EIS data can be deconvolved into discrete relaxation time peaks without any a priori knowledge of the electrode dynamics. By analyzing the relaxation time peaks, we are able to distinguish two distinct modes of the EP reaction. As the polishing voltage is increased, the electrode transitions from the low voltage EP mode, characterized by a single relaxation time peaks, to the high voltage EP mode, characterized by two relaxation time peaks. We theorize that this second peak is caused by the formation of an oxide layer on the electrode. We also find that this oxide induced peak transitions from to a negative relaxation time, which is indicative of a blocking electrode process. By analyzing EPed samples, we show that samples polished in the low voltage mode have significantly higher surface roughness due to grain etching and faceting. We find that the surface roughness of the samples only improves when the oxide film peak is present and in the negative relaxation time region. This shows that EIS combined with DRT analysis can be used to predict etching on EPed Nb. This method can also be performed before or during the EP, which could allow for adjustment of polishing parameters to guarantee a smooth cavity surface finish.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Evaluation of an Accident Tolerant Fuel Leak in the Advanced Test Reactor

Accident Tolerant Fuels (ATF), which are nuclear fuel sources designed to withstand operational irregularities and incidents, have been a topic of interest in the nuclear industry for several decades. Interest in ATF technology surged following the 2011 accident at Fukushima Daiichi in Japan. At the Advanced Test Reactor (ATR), one of Idaho National Laboratory’s (INL) four operating nuclear reactors, the ATF program is a collaborative effort between the national laboratory and various stakeholders within the nuclear industry. This program focuses on the research and development of novel fuel compositions, cladding, and component materials with enhanced accident-resistant properties. During one of ATR’s 60-day operating cycles in 2024, the reactor experienced five unplanned shutdowns. Following the fifth shutdown, radiation monitors detected an increase in radiation levels coming from the loop piping. Subsequent water samples confirmed the cause was a leak of fission products from the ATF experiment, designated as ATF-2C. The source of the leak was identified as the instrumented section of the test train. The primary discussions in this paper are 1) the design of the ATF test train, 2) the operating parameters leading up to and following the detection of the leak, and 3) the quantification and characterization of the released fission products.

Accident Tolerant Fuels↗

DOE OSTI2025

Evaluation of an Accident Tolerant Fuel Leak in the Advanced Test Reactor

Accident Tolerant Fuels (ATF), which are nuclear fuel sources designed to withstand operational irregularities and incidents, have been a topic of interest in the nuclear industry for several decades. Interest in ATF technology surged following the 2011 accident at Fukushima Daiichi in Japan. At the Advanced Test Reactor (ATR), one of Idaho National Laboratory’s (INL) four operating nuclear reactors, the ATF program is a collaborative effort between the national laboratory and various stakeholders within the nuclear industry. This program focuses on the research and development of novel fuel compositions, cladding, and component materials with enhanced accident-resistant properties. During one of ATR’s 60-day operating cycles in 2024, the reactor experienced five unplanned shutdowns. Following the fifth shutdown, radiation monitors detected an increase in radiation levels coming from the loop piping. Subsequent water samples confirmed the cause was a leak of fission products from the ATF experiment, designated as ATF-2C. The source of the leak was identified as the instrumented section of the test train. The primary discussions in this presentation are 1) the design of the ATF test train, 2) the operating parameters leading up to and following the detection of the leak, and 3) the quantification and characterization of the released fission products.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Modeling the First Hydrogen Direct Reduction Pilot Reactor for Ironmaking in the USA Using Finite Element Analysis and Its Validation Using Pilot Plant Trial Data

Direct reduction of hematite pellets with hydrogen (H 2 ) was used to produce directly reduced iron (DRI) in a pilot scale reactor at a pellet feed rate of 21.4 kg/h. At a steady state, operational parameters of the pilot plant (gas recycling rate and inlet temperature) along with key reactor output parameters, the pellet metallization, and the internal temperature profile of the reactor were reported for two scenarios with high recycle and low recycle rate of H 2 . Scenario 1, with a high recycle rate of 400 L/min H 2 along with external heating of 870 °C, gave an average metallization of 91.8%, while Scenario 2, with low recycle rate of 100 L/min H 2 and external heating of 850 °C gave a metallization of 67.8% due to the higher moles of H 2 available for reduction and the external energy required for the endothermic reduction reaction in Scenario 1 as compared with Scenario 2. Finite element analysis was used to build a model of the shaft reactor, which was validated against the metallization and internal temperature profile data. The average metallization values predicted by the model were very close to the metallization values obtained from the pilot plant samples, with 90.9% average metallization for Scenario 1 and 65.6% average metallization for Scenario 2. The internal temperature profiles in the lower region of the reactor obtained from the model were very close to these pilot plant data, with a maximum difference of 52.7 °C and 67.6 °C for Scenarios 1 and 2, respectively. The pilot plant reactor model was used extensively in the commissioning of the pilot plant and to predict the startup outcomes for a given set of operating parameters.

08 HYDROGEN↗

DOE OSTI2025

Fiducial-cosmology-dependent systematics for the DESI 2024 BAO analysis

When measuring the Baryon Acoustic Oscillations (BAO) scale from galaxy surveys, one typically assumes a fiducial cosmology when converting redshift measurements into comoving distances and also when defining input parameters for the reconstruction algorithm. A parameterised template for the model to be fitted is also created based on a (possibly different) fiducial cosmology. This model reliance can be considered a form of data compression, and the data is then analysed allowing that the true answer is different from the fiducial cosmology assumed. In this study, we evaluate the impact of the fiducial cosmology assumed in the BAO analysis of the Dark Energy Spectroscopic Instrument (DESI) survey Data Release 1 (DR1) on the final measurements in DESI 2024 III. We utilise a suite of mock galaxy catalogues with survey realism that mirrors the DESI DR1 tracers: the bright galaxy sample (BGS), the luminous red galaxies (LRG), the emission line galaxies (ELG) and the quasars (QSO), spanning a redshift range from 0.1 to 2.1. We compare the four secondary AbacusSummit cosmologies against DESI's fiducial cosmology (Planck 2018). The secondary cosmologies explored include a lower cold dark matter density, a thawing dark energy universe, a higher number of effective species, and a lower amplitude of matter clustering. The mocks are processed through the BAO pipeline by consistently iterating the grid, template, and reconstruction reference cosmologies. We determine a conservative systematic contribution to the error of 0.1% for both the isotropic and anisotropic dilation parameters αiso and αAP. We then directly test the impact of the fiducial cosmology on DESI DR1 data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Achieving High Alignment of Conjugated Polymers by Controlled Dip-Coating

Realizing high polymer chain orientation and ordered thin-film microstructures is beneficial for efficient charge transport of conjugated polymers. However, achieving a high alignment degree remains a challenge due to the sensitive nature of polymers to the processing conditions. By simply varying concentrations during a dip-coating method, the component of polymer aggregates that adopt the planar backbones is enlarged and the ensuing assembly process is promoted. Herein, highly oriented polymer thin films of an isoindigo-based conjugated polymer (PII-2T) are prepared to enhance polymer orientation resulting in a drastic booming in carrier mobilities of organic field-effect-transistors (OFETs). The maximum mobility from aligned polymer films increases by up to 8.3 cm 2 V -1 s -1 , which is tenfold beyond the value evaluated from the unaligned direction or traditional spin-coated samples. The enhanced orientation can also reduce the adverse effects of the contact resistance and facilitate charge transport in transistors. This work demonstrates that the highly aligned conjugated polymer films can be approached by the dip-coating method while offers a latent cornerstone toward understanding the critical role of processing-related parameters in determining morphology of solution-coated thin films.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Formation of the {gamma}ʹʹʹ-Ni2(Cr, Mo, W) phase during a two-step aging heat treatment in HAYNES® 244® Alloy

Precipitation hardening is the dominant method of achieving high strength in most Ni-based superalloys. The formation of nanoscale precipitates during thermal exposure is often studied to determine the optimal methods of attaining high strength. The commercial Ni-based superalloy, HAYNES® 244® alloy, is strengthened through a novel -Ni2(Cr, Mo, W) intermetallic phase that forms during a two-step aging cycle. The precipitation kinetics of this intermetallic phase are sluggish for single-step aging in comparison to the γʹ phase in precipitation-strengthened Ni-based alloys, but a two-step aging treatment has shown to reliably harden the alloy and improve high-temperature properties compared to a single-step aging heat treatment. To investigate the formation and coarsening of this phase, heat-treated samples of the 244 alloy were analyzed with high-energy in situ and ex situ X-ray techniques such as small angle X-ray scattering and wide angle X-ray scattering as well as Vickers micro-hardness, electron microscopy, and atom probe tomography. The relationship between hardness, aging parameters, and microstructure evolution is discussed. The enthalpy of formation and precipitate solvus temperature were determined with high-temperature differential scanning calorimetry and dilatometry analysis.

Ni-based Superalloys↗

DOE OSTI2023

Parameters, Properties, and Process: Conditional Neural Generation of Realistic SEM Imagery Toward ML-Assisted Advanced Manufacturing

Abstract The research and development cycle of advanced manufacturing processes traditionally requires a large investment of time and resources. Experiments can be expensive and are hence conducted on relatively small scales. This poses problems for typically data-hungry machine learning tools which could otherwise expedite the development cycle. We build upon prior work by applying conditional generative adversarial networks (GANs) to scanning electron microscope (SEM) imagery from an emerging advanced manufacturing process, shear-assisted processing and extrusion (ShAPE). We generate realistic images conditioned on temper and either experimental parameters or material properties. In doing so, we are able to integrate machine learning into the development cycle, by allowing a user to immediately visualize the microstructure that would arise from particular process parameters or properties. This work forms a technical backbone for a fundamentally new approach for understanding manufacturing processes in the absence of first-principle models. By characterizing microstructure from a topological perspective, we are able to evaluate our models’ ability to capture the breadth and diversity of experimental scanning electron microscope (SEM) samples. Our method is successful in capturing the visual and general microstructural features arising from the considered process, with analysis highlighting directions to further improve the topological realism of our synthetic imagery.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A comparative analysis of numerical approaches for the description of gas flow in clay-based repository systems: From a laboratory to a large-scale gas injection test

There is nowadays a consensus among many countries that geological disposal is a favourable solution for the long-term management. Although different host formations and different barrier systems are under consideration around the world, clay-based materials form an important component for waste isolation in most national programmes. Hence, a good comprehension of the effect of gas flow on the hydro-mechanical behaviour of clay-based soils is essential, both at laboratory and field scale. Task B under the international cooperative project DECOVALEX-2023 has recently shown that, after some enhancement, models can be employed to reproduce laboratory scale tests, even with different sample geometries 37 . However, further work is required to understand whether they can be applied to simulate a large-scale experiment. Up-scaling of models for the advective transport of gas through clay-based low permeable material presents a number of problems related to the difficulty in obtaining consistent hydrogeological parameters and constitutive relationships at both laboratory and field scale. Based on a unique dataset from a large-scale gas injection test (Lasgit) performed at the Äspö Hard Rock Laboratory (Sweden), Task B within DECOVALEX-2023 has explored the refinement of these numerical strategies applied to the simulation of gas flow. Work performed within the task reveals that codes do not need to be substantially modified from the laboratory models to reproduce full-scale tests: indeed, model parameters calibrated and validated at laboratory scale have been applied to predict field scale gas flow at Lasgit, including peak gas pressure and injected cumulative gas volume. By means of (1) the introduction of interfaces between blocks to reflect the experimental configuration and the (2) adjustment of some parameters (e.g., higher permeability), the updated models are able to represent most of the key features observed in the experimental data, even at a large scale.

Tamayo-Mas, E↗

DOE OSTI2021

The transport–structural correspondence across the nematic phase transition probed by elasto X-ray diffraction

Electronic nematicity in iron pnictide materials is coupled to both the lattice and the conducting electrons, which allows both structural and transport observables to probe nematic fluctuations and the order parameter. Here we combine simultaneous transport and X-ray diffraction measurements with in-situ tunable strain (elasto X-ray diffraction) to measure the temperature dependence of the shear modulus and elastoresistivity above the nematic transition and the spontaneous orthorhombicity and resistivity anisotropy below the nematic transition, all within a single sample of Ba(Fe 0.96 Co 0.04 ) 2 As 2 . The ratio of transport to structural quantities is nearly temperature independent over a 74 K range and agrees between the ordered and disordered phases. These results show that elasto X-ray diffraction is a powerful technique to probe the nemato-elastic and nemato-transport couplings, which have important implications to the nearby superconductivity. Furthermore, it also enables the measurement in the large strain limit, where the breakdown of the mean-field description reveals the intertwined nature of nematicity.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Dark Energy Survey Year 3 Results: Galaxy mock catalogs for BAO analysis

The calibration and validation of scientific analysis in simulations is a fundamental tool to ensure unbiased and robust results in observational cosmology. In particular, mock galaxy catalogs are a crucial resource to achieve these goals in the measurement of baryon acoustic oscillation (BAO) in the clustering of galaxies. Here we present a set of 1952 galaxy mock catalogs designed to mimic the Dark Energy Survey Year 3 BAO sample over its full photometric redshift range 0.6 < zphoto < 1.1. The mocks are based upon 488 ICE-COLA fast N-body simulations of full-sky light cones and were created by populating halos with galaxies, using a hybrid halo occupation distribution – halo abundance matching model. This model has ten free parameters, which were determined, for the first time, using an automatic likelihood minimization procedure. We also introduced a novel technique to assign photometric redshift for simulated galaxies, following a two-dimensional probability distribution with VIMOS Public Extragalactic Redshift Survey data. The calibration was designed to match the observed abundance of galaxies as a function of photometric redshift, the distribution of photometric redshift errors, and the clustering amplitude on scales smaller than those used for BAO measurements. An exhaustive analysis was done to ensure that the mocks reproduce the input properties. Finally, mocks were tested by comparing the angular correlation function w(θ), angular power spectrum Cℓ, and projected clustering ξp(r⊥) to theoretical predictions and data. The impact of volume replication in the estimate of the covariance is also investigated. The success in accurately reproducing the photometric redshift uncertainties and the galaxy clustering as a function of redshift render this mock creation pipeline as a benchmark for future analyses of photometric galaxy surveys.Key words: catalogs / large-scale structure of Universe / galaxies: distances and redshifts / Galaxy: halo / methods: numerical

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Sodium tracer measurements of an expanded dense aluminum plasma from e-beam isochoric heating

Spatially and temporally resolved visible absorption spectroscopy is performed on sodium D-lines present as surface contaminants on an expanded dense aluminum plasma plume. An 80-ns FWHM, intense, relativistic electron beam deposits 5.4 J into a 100- μ m-thick Al foil, which isochorically heats and subsequently hydrodynamically expands the material through the warm dense matter state and into a classical-like plasma state, with a coupling parameter of approximately 0.2 and a degeneracy parameter of approximately 270. The Na contamination, carried along with the expanding plume, shows saturated absorption features in the dense Al continuum for λ > 450 nm. X-ray photoelectron spectroscopy and laser-induced breakdown spectroscopy confirm Na is a surface contaminant with an atomic concentration of ~ 0.1 % when interrogating identical foil samples. Additioanlly, a spectroscopic-quality radiation transport model is used to post-process 2D hydrodynamic simulations to interpret the plasma conditions based on the measured Na 3p-3s doublet line profiles. A sodium number density of 3 × 10 15 cm -3 best matches the experimental spectra, which originate from a dense surface plasma with n e = 3.0 ± 0.8 × 10 18 cm -3 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Scale translation yields insights into gas adsorption under nanoconfinement

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. Furthermore, the results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

DESI DR2 Baryon Acoustic Oscillations from the Lyman Alpha Forest Multipoles

We present an alternative measurement of the Baryon Acoustic Oscillation (BAO) using the Legendre multipole representation of the Ly$α$ forest correlation functions from the second data release (DR2) of the Dark Energy Spectroscopic Instrument survey. Compressing the auto- and cross-correlation functions into Legendre multipoles yields a positive-definite covariance matrix without any smoothing -- unlike the baseline DR2 analysis -- thanks to a significantly reduced data vector size. We introduce the statistical corrections required to debias the finite-sample covariance matrix estimate and demonstrate that monopole and quadrupole terms for both auto- and cross-correlations can be used even when the correlation functions are distorted by continuum errors and contaminated by metals. This formalism has slightly diminished the constraining power of the BAO scale, while considerably weakening constraints on nuisance parameters. We measure the isotropic BAO scale with $0.93\%$ precision at $z_\mathrm{eff}=2.35$, the Hubble parameter $H(z_\mathrm{eff})=(239.5\pm3.4)~(147.09~\mathrm{Mpc}/r_d) ~\mathrm{km~s}^{-1}~\text{Mpc}^{-1}$, and the transverse comoving distance $D_M(z_\mathrm{eff})=(5.80 \pm 0.10)~(r_d/147.09~\mathrm{Mpc})$~Gpc for a given value of the sound horizon ($r_d$). Our BAO results are entirely consistent with the baseline DR2 analysis.