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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: I. Fully vibrationally-resolved electronic excitation of H 2 $X^1Σ^+_g)$

Here, we present a comprehensive set of vibrationally-resolved cross sections for electron-impact electronic excitation of molecular hydrogen suitable for implementation in collisional-radiative models. The adiabatic-nuclei molecular convergent close-coupling method is used to calculate cross sections for excitation of all bound vibrational levels and dissociative excitation of the B 1 Σ u + , C 1 Π u , E F 1 Σ g + , B ′ 1 Σ u + , G K 1 Σ g + , I 1 Π g , J 1 Δ g , D 1 Π u , H 1 Σ g + , b 3 Σ u + , c 3 Π u , a 3 Σ g + , e 3 Σ u + , d 3 Π u , h 3 Σ g + , g 3 Σ g + , i 3 Π g , and j 3 Δ g electronic states from all –14 bound vibrational levels of the ground electronic ($\text{X}$ $^1&#x3A3^+_g$) state. The data set consists of cross sections from threshold to 500 eV for over 5000 transitions, representing all possible electronic and vibrational transitions between the state and the –3 singlet and triplet states (where refers to the united-atoms-limit principle quantum number). The cross sections are presented in graphical form and provided as both numerical values and analytic fit functions in supplementary data files.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Custom Accessors: Enabling Scalable Data Ingestion, (Re-)Organization, and Analysis on Distributed Systems

The emerging class of high velocity and high volume data analytic workflows comprise interwoven data ingestion, organization, and processing stages, with ingestion and organization steps often contributing comparable or even higher computational costs than actual processing steps. Since complex workflows consist of a variety of phases that view and use data differently, being able to construct efficient, scalable, distributed data structures (arrays, vectors, sets, maps, and multi-maps) is essential and requires custom methods to extend and shrink containers, analyze and position data, and, maintain globallyconsistent meta-data. In this paper, we propose a novel datastructure access paradigm based on the concept of Accessors. At a high level, accessors are customizable callable objects that can modify the behavior of insert, read, update, and delete operations for distributed containers while preserving atomicity guarantees. Accessors provide a very clean and natural way to implement a variety of programming patterns, e.g., conditional insertion/deletion and cascading computations, which would be otherwise hard (or even impossible) to express in parallel and distributed settings without using locks. We demonstrate the practicality and usefulness of our approach with two representative use cases and study the performance of these applications on a distributed High-Performance Computing system. Our analysis highlights that our proposed abstraction allows for an effective overlapping and concurrent execution of different workflow steps (e.g., data ingestion and analysis), which in a conventional analytics pipeline would execute sequentially, contributing cumulatively to the overall latency.

Castellana, Vito G. [BATTELLE (PACIFIC NW LAB)] (O↗
DOE OSTI2015

SU-E-I-23: A General KV Constrained Optimization of CNR for CT Abdominal Imaging

Purpose: While Tube current modulation has been well accepted for CT dose reduction, kV adjusting in clinical settings is still at its early stage. This is mainly due to the limited kV options of most current CT scanners. kV adjusting can potentially reduce radiation dose and optimize image quality. This study is to optimize CT abdomen imaging acquisition based on the assumption of a continuous kV, with the goal to provide the best contrast to noise ratio (CNR). Methods: For a given dose (CTDIvol) level, the CNRs at different kV and pitches were measured with an ACR GAMMEX phantom. The phantom was scanned in a Siemens Sensation 64 scanner and a GE VCT 64 scanner. A constrained mathematical optimization was used to find the kV which led to the highest CNR for the anatomy and pitch setting. Parametric equations were obtained from polynomial fitting of plots of kVs vs CNRs. A suitable constraint region for optimization was chosen. Subsequent optimization yielded a peak CNR at a particular kV for different collimations and pitch setting. Results: The constrained mathematical optimization approach yields kV of 114.83 and 113.46, with CNRs of 1.27 and 1.11 at the pitch of 1.2 and 1.4, respectively, for the Siemens Sensation 64 scanner with the collimation of 32 x 0.625mm. An optimized kV of 134.25 and 1.51 CNR is obtained for a GE VCT 64 slice scanner with a collimation of 32 x 0.625mm and a pitch of 0.969. At 0.516 pitch and 32 x 0.625 mm an optimized kV of 133.75 and a CNR of 1.14 was found for the GE VCT 64 slice scanner. Conclusion: CNR in CT image acquisition can be further optimized with a continuous kV option instead of current discrete or fixed kV settings. A continuous kV option is a key for individualized CT protocols.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes

The purpose of this work is to evaluate the efficacy of oversubscription, at the 1 n , 2 n , and 3 n levels for n physical cores, on semi‐direct MP2 methods within NWChem when using two and three Intel nodes. Semi‐direct MP2 energy and gradient calculations were performed on chemical systems ranging from 824 to 1626 basis functions using the cc‐pVDZ basis set. Wall times for semi‐direct MP2 energies were reduced by as much as 36% using two nodes and 44% using three nodes compared to no oversubscription. Total energy consumed by the CPU and DRAM was also reduced by as much as 12% using two nodes and as much as 20% using three nodes when oversubscribing. MP2 gradient wall times improved by as much as 16% using two nodes and 18% using three nodes compared to execution at the 1 n level; however, energy savings were insignificant. Intel performance‐counter data show a strong correlation between total wall time saved and less time spent in the idle state, indicating a more efficient use of the processors when oversubscribing. © 2019 Wiley Periodicals, Inc.

Fought, Ellie L.↗
DOE OSTI2016

From plane waves to local Gaussians for the simulation of correlated periodic systems

Here, we present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of the basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A hybrid wavelet de-noising and Rank-Set Pair Analysis approach for forecasting hydro-meteorological time series

Highlights: • A new hybrid approach is proposed to improve forecasts of hydro-meteorological time series. • Rank-Set Pair Analysis combined with wavelet de-noising markedly improves forecasting accuracy. • The performance of the proposed approach proves best among its present competitors even when the extreme value occurs. Accurate, fast forecasting of hydro-meteorological time series is presently a major challenge in drought and flood mitigation. This paper proposes a hybrid approach, wavelet de-noising (WD) and Rank-Set Pair Analysis (RSPA), that takes full advantage of a combination of the two approaches to improve forecasts of hydro-meteorological time series. WD allows decomposition and reconstruction of a time series by the wavelet transform, and hence separation of the noise from the original series. RSPA, a more reliable and efficient version of Set Pair Analysis, is integrated with WD to form the hybrid WD-RSPA approach. Two types of hydro-meteorological data sets with different characteristics and different levels of human influences at some representative stations are used to illustrate the WD-RSPA approach. The approach is also compared to three other generic methods: the conventional Auto Regressive Integrated Moving Average (ARIMA) method, Artificial Neural Networks (ANNs) (BP-error Back Propagation, MLP-Multilayer Perceptron and RBF-Radial Basis Function), and RSPA alone. Nine error metrics are used to evaluate the model performance. Compared to three other generic methods, the results generated by WD-REPA model presented invariably smaller error measures which means the forecasting capability of the WD-REPA model is better than other models. The results show that WD-RSPA is accurate, feasible, and effective. In particular, WD-RSPA is found to be the best among the various generic methods compared in this paper, even when the extreme events are included within a time series.

58 GEOSCIENCES↗
DOE OSTI2025

Engineering Polyketide Stereocenters with Ketoreductase Domain Exchanges

Polyketide synthases (PKSs) are versatile biosynthetic megasynthases capable of producing a diverse range of natural products with many applications, including in pharmaceuticals. The stereochemical precision of PKSs makes them a powerful tool for engineering tailored, unnatural polyketides; however, modifying the stereocenters of a PKS product while maintaining production levels remains a significant challenge. In this study, we systematically tested and evaluated strategies for ketoreductase (KR) domain exchanges, the domain responsible for setting stereocenters of polyketide products. After first optimizing the method for KR exchanges, we then performed 44 KR domain exchanges on three different PKSs to obtain high production of all four stereoisomers in vivo. By testing both one- and two-module PKS systems, we investigated how downstream modules process intermediates with altered stereochemistry and found that the configuration of the α-substituents was critical for gatekeeping by the ketosynthase (KS). To overcome this constraint, we investigated two different strategies for altering the KS domain, including introducing targeted mutations in the downstream KS, and exploring boundaries in exchanging the entire functional unit from the donor PKS. Both strategies successfully modified the KS stereocontrol with distinct trade-offs; the functional unit exchange resulted in higher titer improvements, though it was more likely to break the entire PKS. This study demonstrates a comprehensive approach to successfully engineering all four stereochemical configurations in multiple PKS systems, advancing our understanding of and ability to rationally modify polyketide stereochemistry through multiple engineering strategies.

Keiser, Leah S. [Joint BioEnergy Institute (JBEI),↗
DOE OSTI2023

Fringing Analysis and Simulation for the Vera C. Rubin Observatory’s Legacy Survey of Space and Time

Abstract The presence of fringing in astronomical Charge-Coupled Device (CCD) images will have an impact on photometric quality and measurements. Yet its impact on the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) has not been fully studied. We present a detailed study on fringing for CCDs already implemented on the Rubin Observatory LSST Camera’s focal plane. After making physical measurements and knowing the compositions, we developed a model for the e2v CCDs. We present a method to fit for the internal height variation of the epoxy layer within the sensors based on fringing measurements in a laboratory setting. This method is generic enough that it can be easily modified to work for other CCDs. Using the derived fringing model, we successfully reproduce comparable fringing amplitudes that match the observed levels in images taken by existing telescopes with different optical designs. This model is then used to forecast the expected level of fringing in a single LSST y -band sky background exposure with Rubin telescope optics in the presence of a realistic time-varying sky spectrum. The predicted fringing amplitude in LSST images ranges from 0.04% to 0.2% depending on the location of a CCD on the focal plane. We find that the predicted variation in surface brightness caused by fringing in LSST y -band sky background images is about 0.6 μ Jy arcsec − 2 , which is 40 times larger than the current measurement error. We conclude that it is necessary to include fringing correction in the Rubin’s LSST image processing pipeline.

Astronomy & Astrophysics↗
DOE OSTI2017

Recent advances in stellarator optimization

Computational optimization has revolutionized the field of stellarator design. To date, optimizations have focused primarily on optimization of neoclassical confinement and ideal MHD stability, although limited optimization of other parameters has also been performed. Here, we outline a select set of new concepts for stellarator optimization that, when taken as a group, present a significant step forward in the stellarator concept. One of the criticisms that has been leveled at existing methods of design is the complexity of the resultant field coils. Recently, a new coil optimization code—COILOPT++, which uses a spline instead of a Fourier representation of the coils,—was written and included in the STELLOPT suite of codes. The advantage of this method is that it allows the addition of real space constraints on the locations of the coils. The code has been tested by generating coil designs for optimized quasi-axisymmetric stellarator plasma configurations of different aspect ratios. As an initial exercise, a constraint that the windings be vertical was placed on large major radius half of the non-planar coils. Further constraints were also imposed that guaranteed that sector blanket modules could be removed from between the coils, enabling a sector maintenance scheme. Results of this exercise will be presented. New ideas on methods for the optimization of turbulent transport have garnered much attention since these methods have led to design concepts that are calculated to have reduced turbulent heat loss. We have explored possibilities for generating an experimental database to test whether the reduction in transport that is predicted is consistent with experimental observations. Thus, a series of equilibria that can be made in the now latent QUASAR experiment have been identified that will test the predicted transport scalings. Fast particle confinement studies aimed at developing a generalized optimization algorithm are also discussed. A new algorithm developed for the design of the scraper element on W7-X is presented along with ideas for automating the optimization approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Toward an optimal online checkpoint solution under a two-level HPC checkpoint model

The traditional single-level checkpointing method suffers from significant overhead on large-scale platforms. Hence, multilevel checkpointing protocols have been studied extensively in recent years. The multilevel checkpoint approach allows different levels of checkpoints to be set (each with different checkpoint overheads and recovery abilities), in order to further improve the fault tolerance performance of extreme-scale HPC applications. How to optimize the checkpoint intervals for each level, however, is an extremely difficult problem. In this paper, we construct an easy-to-use two-level checkpoint model. Checkpoint level 1 deals with errors with low checkpoint/recovery overheads such as transient memory errors, while checkpoint level 2 deals with hardware crashes such as node failures. Compared with previous optimization work, our new optimal checkpoint solution offers two improvements: (1) it is an online solution without requiring knowledge of the job length in advance, and (2) it shows that periodic patterns are optimal and determines the best pattern. We evaluate the proposed solution and compare it with the most up-to-date related approaches on an extreme-scale simulation testbed constructed based on a real HPC application execution. Simulation results show that our proposed solution outperforms other optimized solutions and can improve the performance significantly in some cases. Specifically, with the new solution the wall-clock time can be reduced by up to 25.3% over that of other state-of-the-art approaches. Lastly, a brute-force comparison with all possible patterns shows that our solution is always within 1% of the best pattern in the experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The AGORA High-resolution Galaxy Simulations Comparison Project. VI. Similarities and Differences in the Circumgalactic Medium

Abstract We analyze the circumgalactic medium (CGM) for eight commonly-used cosmological codes in the AGORA collaboration. The codes are calibrated to use identical initial conditions, cosmology, heating and cooling, and star formation thresholds, but each evolves with its own unique code architecture and stellar feedback implementation. Here, we analyze the results of these simulations in terms of the structure, composition, and phase dynamics of the CGM. We show properties such as metal distribution, ionization levels, and kinematics are effective tracers of the effects of the different code feedback and implementation methods, and as such they can be highly divergent between simulations. This is merely a fiducial set of models, against which we will in the future compare multiple feedback recipes for each code. Nevertheless, we find that the large parameter space these simulations establish can help disentangle the different variables that affect observable quantities in the CGM, e.g., showing that abundances for ions with higher ionization energy are more strongly determined by the simulation’s metallicity, while abundances for ions with lower ionization energy are more strongly determined by the gas density and temperature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Enhancing the actinide sciences in Europe through hot laboratories networking and pooling: from ACTINET to TALISMAN

Since 2004, Europe supports the strengthening of the European actinides sciences scientific community through the funding of dedicated networks: (i) from 2004 to 2008, the ACTINET6 network of excellence (6. Framework Programme) gathered major laboratories involved in nuclear research and a wide range of academic research organisations and universities with the specific aims of funding and implementing joint research projects to be performed within the network of pooled facilities; (ii) from 2009 to 2013, the ACTINET-I3 integrated infrastructure initiative (I3) supports the cost of access of any academics in the pooled EU hot laboratories. In this continuation, TALISMAN (Trans-national Access to Large Infrastructures for a Safe Management of Actinides) gathers now the main European hot laboratories in actinides sciences in order to promote their opening to academics and universities and strengthen the EU-skills in actinides sciences. Furthermore, a specific focus is set on the development of advanced cutting-edge experimental and spectroscopic capabilities, the combination of state-of-the art experimental with theoretical first-principle methods on a quantum mechanical level and to benefit from the synergy between the different scientific and technical communities. ACTINET-I3 and TALISMAN attach a great importance and promote the Education and Training of the young generation of actinides scientists in the Trans-national access but also by organizing Schools (general Summer Schools or Theoretical User Lab Schools) or by granting students to attend International Conference on actinide sciences. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Lagrangian–Eulerian multidensity topology optimization with the material point method

Abstract In this paper, a hybrid Lagrangian–Eulerian topology optimization (LETO) method is proposed to solve the elastic force equilibrium with the Material Point Method (MPM). LETO transfers density information from freely movable Lagrangian carrier particles to a fixed set of Eulerian quadrature points. This transfer is based on a smooth radial kernel involved in the compliance objective to avoid the artificial checkerboard pattern. The quadrature points act as MPM particles embedded in a lower‐resolution grid and enable a subcell multidensity resolution of intricate structures with a reduced computational cost. A quadrature‐level connectivity graph‐based method is adopted to avoid the artificial checkerboard issues commonly existing in multiresolution topology optimization methods. Numerical experiments are provided to demonstrate the efficacy of the proposed approach.

Li, Yue↗
DOE OSTI2014

SU-F-18C-02: Evaluations of the Noise Power Spectrum of a CT Iterative Reconstruction Technique for Radiation Therapy

Purpose: To quantitatively assess the noise power spectrum (NPS) of the new, commercially released CT iterative reconstruction technique, iDose{sup 4} from Philips, to compare it with filtered back-projection techniques (FBP), and to provide clinical practice suggestions for radiation therapy. Methods: A uniform phantom was CT imaged with 120kVp tube potential over a range of mAs (250-3333). The image sets were reconstructed using two reconstruction algorithms (FBP and iDose{sup 4} with noise reduction levels 1, 3, and 6) and three reconstruction filters (standard B, smooth A, and sharp C), after which NPS variations were analyzed and compared on region of interest (ROI) sizes (16×16 to 128×128 pixels), ROI radii (0–65 mm), reconstruction algorithms, reconstruction filters, and mAs. Results: The NPS magnitude and shape depended considerably on ROI size and location for both reconstruction algorithms. Regional noise variance became more stationary as ROI size decreased, minimizing NPS artifacts. The optimal 32×32-pixel ROI size balanced the trade-off between stationary noise and adequate sampling. NPS artifacts were greatest at the center of reconstruction space and decreased with increasing ROI distance from the center. The optimal ROI position was located near the phantom's radial midpoint (∼40mm). For sharper filters, the NPS magnitude and the maximum magnitude frequency increased. Higher dose scans yielded lower NPS magnitudes for both reconstruction algorithms and all filters. Compared to FBP, the iDose{sup 4} algorithm reduced the NPS magnitude while preferentially reducing noise at mid-range spatial frequencies, altering noise texture. This reduction was more significant with increasing iDose{sup 4} noise reduction level. Conclusion: Compared to pixel standard deviation, NPS has greater clinical potential for task-based image quality assessment, describing both the magnitude and spatial frequency characteristics of image noise. While iDose{sup 4} reduces the NPS magnitude more dramatically than FBP, further studies are needed to assess the impacts of noise texture alteration on its clinical usage.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

A SURVEY OF ALKALI LINE ABSORPTION IN EXOPLANETARY ATMOSPHERES

We obtained over 90 hr of spectroscopic observations of four exoplanetary systems with the Hobby-Eberly Telescope. Observations were taken in transit and out of transit, and we analyzed the differenced spectra-i.e., the transmission spectra-to inspect it for absorption at the wavelengths of the neutral sodium (Na I) doublet at {lambda}{lambda}5889, 5895 and neutral potassium (K I) at {lambda}7698. We used the transmission spectrum at Ca I {lambda}6122-which shows strong stellar absorption but is not an alkali metal resonance line that we expect to show significant absorption in these atmospheres-as a control line to examine our measurements for systematic errors. We use an empirical Monte Carlo method to quantify these systematic errors. In a reanalysis of the same data set using a reduction and analysis pipeline that was derived independently, we confirm the previously seen Na I absorption in HD 189733b at a level of (- 5.26 {+-} 1.69) Multiplication-Sign 10{sup -4} (the average value over a 12 A integration band to be consistent with previous authors). Additionally, we tentatively confirm the Na I absorption seen in HD 209458b (independently by multiple authors) at a level of (- 2.63 {+-} 0.81) Multiplication-Sign 10{sup -4}, though the interpretation is less clear. Furthermore, we find Na I absorption of (- 3.16 {+-} 2.06) Multiplication-Sign 10{sup -4} at <3{sigma} in HD 149026b; features apparent in the transmission spectrum are consistent with real absorption and indicate this may be a good target for future observations to confirm. No other results (Na I in HD 147506b and Ca I and K I in all four targets) are significant to {>=}3{sigma}, although we observe some features that we argue are primarily artifacts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding

The Concordant Mode Approach (CMA) is a novel method that offers tremendous potential for increasing the system size and the level of theory attainable in quantum chemical computations of molecular vibrational frequencies. To investigate the extension of CMA to intermolecular vibrations, computations with coupled cluster singles and doubles with perturbative triples theory [CCSD(T)] using two augmented correlation-consistent polarized-valence triple-ζ basis sets (aug-cc-pVTZ or h-aug-ccpVTZ) were performed on 17 prototypical loosely bound complexes of hydrogen-bonded, dispersion, and mixed character. These Level A results provide new and upgraded benchmarks for noncovalent bonding and a severe test for CMA vibrational analyses. The Level A target frequencies were recovered remarkably well using second-order Møller−Plesset perturbation theory (MP2) with h-aug-cc-pVTZ for generating the underlying (Level B) normal modes of the CMA scheme. Employing this Level B within the lowest-rung CMA-0A method reproduces the 435 benchmark frequencies with a mean absolute error (MAE) of 0.23 cm −1 and a corresponding standard deviation (σ) of 0.84 cm −1 ; strikingly, the corresponding subset of 106 interfragment frequencies exhibits MAE = 0.34 cm −1 and σ = 0.90 cm −1 . Subsequent application of the higher-rung CMA-2A scheme eliminates all outliers and reduces the overall MAE to a minuscule 0.08 cm −1 with the inclusion of only 3.0% of the off-diagonal couplings not accounted for by CMA-0A. Accordingly, the highly efficient CMA methodology proves to be robust even for vibrations on flat potential energy surfaces.

Aromatic compounds↗
DOE OSTI2016

Matter power spectrum and the challenge of percent accuracy

Future galaxy surveys require one percent precision in the theoretical knowledge of the power spectrum over a large range including very nonlinear scales. While this level of accuracy is easily obtained in the linear regime with perturbation theory, it represents a serious challenge for small scales where numerical simulations are required. In this paper we quantify the precision of present-day N -body methods, identifying main potential error sources from the set-up of initial conditions to the measurement of the final power spectrum. We directly compare three widely used N -body codes, Ramses, Pkdgrav3, and Gadget3 which represent three main discretisation techniques: the particle-mesh method, the tree method, and a hybrid combination of the two. For standard run parameters, the codes agree to within one percent at k ≤1 h Mpc{sup −1} and to within three percent at k ≤10 h Mpc{sup −1}. We also consider the bispectrum and show that the reduced bispectra agree at the sub-percent level for k ≤ 2 h Mpc{sup −1}. In a second step, we quantify potential errors due to initial conditions, box size, and resolution using an extended suite of simulations performed with our fastest code Pkdgrav3. We demonstrate that the simulation box size should not be smaller than L =0.5 h {sup −1}Gpc to avoid systematic finite-volume effects (while much larger boxes are required to beat down the statistical sample variance). Furthermore, a maximum particle mass of M {sub p}=10{sup 9} h {sup −1}M{sub ⊙} is required to conservatively obtain one percent precision of the matter power spectrum. As a consequence, numerical simulations covering large survey volumes of upcoming missions such as DES, LSST, and Euclid will need more than a trillion particles to reproduce clustering properties at the targeted accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Understanding neutron capture processes in uranium deposits using combined U-Sm-Nd isotopic compositions

Valuable insights into the history and evolution of a geologic deposit can be found by investigating neutron capture reactions. Thermal neutron capture reactions occur within both the samarium (Sm) and the uranium (U) systems, where 149 Sm and 235 U can capture neutrons to become 150 Sm and 236 U, respectively. Although largely unexplored, paired measurements of 150 Sm and 236 U could be important for understanding neutron capture effects within uranium ore bodies, and such measurements are potentially useful in nuclear forensics for assessing a material's provenance or mineral exploration. In this work, we refined measurement procedures of Sm isotope compositions utilizing MC-ICPMS. While geologic reference materials were found to have indistinguishable Sm isotope compositions, we found significant isotope variations consistent with nuclear field shift among synthetic Sm standards. Here, this observation highlights that future high-precision Sm isotope investigations need to carefully evaluate synthetic standard(s) against geologic reference materials until an unfractionated and agreed-upon standard is identified. Here, we applied this method to a set of nine uranium ores from the South Australian Beverley North uranium deposits. Although 236 U excesses had been previously reported for these U ores, we found no measurable isotopic shifts in 149 Sm- 150 Sm at the current level of precision (±5 parts per million). One possible explanation for this disparity in the observed neutron capture signatures between U and Sm is that the source(s) of the U and Sm in these ores may be decoupled. This is consistent with the finding that these ores have variable 143 Nd/ 144 Nd, thus demonstrating that diverse sources were involved in the formation of the Beverley North deposits. Alternatively, this deposit may be too young (<50Ma) to have accumulated measurable neutron capture effects in Sm to be detected with the methods employed here.

Mineral exploration↗