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At least 685 records · Page 38

Fabrication of MiniFuel Compacts for High-Power Irradiation Testing of TRISO Fuel

MiniFuel compacts containing 20 individual tristructural isotropic (TRISO)-coated fuel particles were characterized to provide supporting preirradiation characterization data. The preirradiated characterization data supports irradiation capsule design and safety analysis, as well as downstream postirradiation examination (PIE) for a planned MiniFuel irradiation to explore high particle powers. The analysis included dimensional inspection, x-ray radiography and tomography, as-fabricated defect fraction analysis, and a matrix impurity analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Unitary Selective Coupled-Cluster Method

Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such simulations. Standard unitary coupled-cluster with singles and doubles (UCCSD) ansatz tends to have a large number of insignificant terms that do not lower the energy of the system. In this work, we present a unitary selective coupled-cluster method, a way to construct a unitary coupled-cluster ansatz iteratively using a selection procedure with excitations up to fourth order. This approach uses the electronic Hamiltonian matrix elements and the amplitudes for excitations already present in the ansatz to find the important excitations of higher order and to add them to the ansatz. The important feature of the method is that it systematically reduces the energy error with increasing ansatz size for a set of test molecules. {The main advantage of the proposed method is that the effort to increase the ansatz does not require any additional measurements on a quantum computer.}

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A New Modeling Framework for Multi-Scale Simulation of Hydraulic Fracturing and Production from Unconventional Reservoirs

This paper describes a new modeling framework for microscopic to reservoir-scale simulations of hydraulic fracturing and production. The approach builds upon a fusion of two existing high-performance simulators for reservoir-scale behavior: the GEOS code for hydromechanical evolution during stimulation and the TOUGH+ code for multi-phase flow during production. The reservoir-scale simulations are informed by experimental and modeling studies at the laboratory scale to incorporate important micro-scale mechanical processes and chemical reactions occurring within the fractures, the shale matrix, and at the fracture-fluid interfaces. These processes include, among others, changes in stimulated fracture permeability as a result of proppant behavior rearrangement or embedment, or mineral scale precipitation within pores and microfractures, at µm to cm scales. In our new modeling framework, such micro-scale testing and modeling provides upscaled hydromechanical parameters for the reservoir scale models. We are currently testing the new modeling framework using field data and core samples from the Hydraulic Fracturing Field Test (HFTS), a recent field-based joint research experiment with intense monitoring of hydraulic fracturing and shale production in the Wolfcamp Formation in the Permian Basin (USA). Below, we present our approach coupling the reservoir simulators GEOS and TOUGH+ informed by upscaled parameters from micro-scale experiments and modeling. We provide a brief overview of the HFTS and the available field data, and then discuss the ongoing application of our new workflow to the HFTS data set.

58 GEOSCIENCES↗

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

Symmetry is a fundamental concept that plays a critical role in many chemical and physical phenomena and processes, which highlights the importance of theoretical methods to correctly handle symmetry. The recently developed localized orbital scaling correction (LOSC1) shows great improvement on the description of band gaps, photoemission spectra, and dissociation limits of cationic species. However, issues remain with LOSC1 in dealing with the symmetry and degeneracy of electronic states, which are also relevant to other methods using localization. In this work, we utilize a new method that deals with the physical-space and the energy-space localization on an equal footing. The resulting localized orbitals, i.e., orbitalets, are able to maintain more symmetry and the desired state degeneracy, which is important in calculating the electronic structure of both molecules and periodic bulk systems. Furthermore, the curvature matrix is redefined to improve potential energy curves for systems with stretched bonds, while retaining the correct dissociation limits. This new approach, termed LOSC2, includes only two fitting parameters. It maintains accuracy similar to that of LOSC1 over many properties, while overcoming LOSC1’s deficiencies in symmetry and degeneracy. Our tests have shown that LOSC2 orbitalets possess the full- or subgroup of molecular symmetry if allowed, which preserves the state degeneracy. Tests on differently sized planar annulenes, odd-numbered allenes, and triphenylene again verify that LOSC2 is able to maintain the state degeneracy, while LOSC1 cannot. Finally, all the tests demonstrate the advantage of LOSC2 in the calculation of molecular systems and its potential for application to periodic bulk systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Detector alignment for X-ray crystallography using Millepede-II

I describe a method for accurately refining the geometrical parameters of segmented X-ray area detectors on the basis of serial crystallography data, using 'Millepede' – an algorithm created for a very similar problem in high-energy physics. The Millepede method for serial crystallography builds on the approach of Brewster et al. [Acta Cryst. (2018), D74, 877–894], in which the detector parameters are refined simultaneously with the parameters for each individual crystal. This accounts for the mutual dependency between the parameters and thereby avoids the bias and slow convergence problems that have afflicted older approaches in which the deviations between observed and calculated Bragg peak positions were taken directly as the updates for the detector panel positions. The Millepede method uses the special structure of the least-squares normal equations to reduce them to a much smaller form that can be solved very quickly, even compared with the sparse matrix methods used previously. This makes it practical to refine the detector geometry frequently and thereby maintain accurate calibration without specialized alignment campaigns. Tilts of detector panels out of the plane can be reliably refined, as can the overall distance of the detector in the beam direction. With a simulated test case, the new method produced panel shifts within 7% of the correct values with only one iteration, and produced almost exactly correct shifts after a second iteration. A simulated out-of-plane panel rotation was correctly determined to within 0.001°. Applied to experimental data from an X-ray free-electron laser, the method increased the indexable fraction of frames from 30% to 91% in a single iteration, and to 96% after two further iterations. Computing the geometry updates on the basis of 2060 crystals took only 0.819 s on desktop computing hardware, including the time taken to read the required data from disk. The scaling was found to be very close to linear for up to 100 980 sets of crystal parameters, which took only 78.2 s to process under the same conditions. The method has been applied as part of a real-time feedback system at a synchrotron radiation beamline, in which an out-of-plane detector tilt of 0.04° was detected and corrected. Possible further applications are also described here.

Millepede-II↗

Printable Fiber Reinforced Cement Composites – Feasibility Study

Additive manufacturing is enabling the manufacturability of structures with previously unattainable complexity or functionality, and there is growing interest in additive manufacturing of “printed” concrete structures. The focus of this Phase 1 Technical Collaboration (TC) project was to evaluate feasibility of printing hybrid cement composite structures reinforced with textile carbon fibers (tCF). This project leverages other (non-IACMI) projects on cement formulation and printing process development, as well as on the production process for tCF. This project’s primary focus was to explore cement composite mix design with textile carbon fibers to be manufactured by MonteFibre (TC partner) and evaluate suitable fiber-matrix interface or sizing for cement composites working with Michelman (TC Partner). This project supports IACMI’s goal of reducing the cost and embodied energy of carbon fiber composites. Cost is one of the fundamental challenges to carbon fiber reinforced cement composites. Cement is an extremely inexpensive material (approximately $\$$0.05/lb). Adding 1 wt% of conventional carbon fiber to cement quadruples its cost. Therefore, the need to use low-cost carbon fiber and ensure that the additional cost of the carbon fiber has a greater cost benefit to the final product. This was the first preliminary evaluation to integrate tCF reinforcement in cement composites, and such potential tCF utilization should significantly reduce materials cost. Cement composite production is energy and emissions intensive, thus by strengthening it less material will be required. Hence, the embodied energy and production time of the resulting structures will be reduced. Additionally, integrating these new materials into additive processes can enable selective use of the material in high load or stress areas. It is noteworthy that past work in this field of fiber reinforced cement composites did not consider the optimization of fiber-matrix interface using suitable sizing. Carbon fiber reinforcement offers potential added benefits of thermal conductivity (which affects cure rate) and flow behavior that could provide opportunities for site specific utilization of carbon fiber on hybrid cement structures (e.g. use the fiber reinforcement on outer surfaces to enhance strength and modulus and then infiltrating the internal structures with conventional concrete). MonteFibre was the industry lead and planned on supplying the tCF for this project. However, during the short Phase-1 duration of this project, MonteFibre was unable to produce tCF for this project due to manufacturing plant being off-line throughout the course of the project. The project team decided to pursue an alternate option which involved demonstrating printable concrete with steel fibers by the ORNL lead, Dr. Brian Post. The University of Tennessee collaboration team focused on evaluating the suitable chemical sizing for carbon fibers working with Michelman and also developed methods for material characterization of cement-based composites to evaluate the material response for compression, shear, flexure, and tension. The two milestones for University of Tennessee, Knoxville were realized related to identification of one sizing suitable for carbon fiber reinforced cement composite and developing data associated with mechanical behavior of unreinforced (neat) and carbon fiber reinforced cement composites. ORNL could not complete the task of carbon fiber reinforced printed cement composites due to the reasons mentioned earlier, but was able to replace tCF with steel fibers to demonstrate the feasibility of printing with fiber reinforced cement composites. The Project team reviewed possible sizing chemistry available in collaboration with Michelman for use on carbon fiber reinforcement in cement composites and concrete applications. Our initial goal was to identify a sizing most promising for formulation with textile carbon fibers (tCF) to deliver excellent mechanical properties in composite material state. Since tCF was not available for this project as originally envisioned, the team continued this task to identify a suitable sizing for carbon fiber applications by applying such sizing to lower cost carbon fibers currently available commercially from Zoltek called Panex fibers. At a future time this can be optimized for textile carbon fibers from Montefibre. The bulk of previous work on carbon fiber reinforced cement has neglected the importance of fiber-matrix adhesion on mechanical properties of the cement composite and identifying this missing link was an important accomplishment for future research. Tensile behavior of fiber reinforced concrete is important to evaluate in order to realize the dream of concrete products that do not need reinforcing steel. Important sample preparation and testing procedures were addressed in this study and it was concluded that substantial improvements in tensile behavior, without compromising compressive strength, and improved ductility can result from the use of carbon fiber reinforcement.

36 MATERIALS SCIENCE↗

Gaussian processes for inferring parton distributions

The extraction of parton distribution functions (PDFs) from experimental or lattice QCD data is an ill-posed inverse problem, where regularization strongly impacts both systematic uncertainties and the reliability of the results. We study a framework based on Gaussian Process Regression (GPR) to reconstruct PDFs from lattice QCD matrix elements. Within a Bayesian framework, Gaussian processes serve as flexible priors that encode uncertainties, correlations, and constraints without imposing rigid functional forms. We investigate a wide range of kernel choices, mean functions, and hyperparameter treatments. We quantify information gained from the data using the Kullback-Leibler divergence. Synthetic data tests demonstrate the consistency and robustness of the method. Our study establishes GPR as a systematic and non-parametric approach to PDF reconstruction, offering controlled uncertainty estimates and reduced model bias in lattice QCD analyses.

hadronic spectroscopy↗

Measurement of the CMB temperature power spectrum and constraints on cosmology from the SPT-3G 2018 T T , T E , and E E dataset

We present a sample-variance-limited measurement of the temperature power spectrum ( T T ) of the cosmic microwave background using observations of a ∼ 1500 deg 2 field made by the SPT-3G in 2018. We report multifrequency power spectrum measurements at 95, 150, and 220 GHz covering the angular multipole range 750 ≤ ℓ < 3000 . We combine this T T measurement with the published polarization power spectrum measurements from the 2018 observing season and update their associated covariance matrix to complete the SPT-3G 2018 T T / T E / E E dataset. This is the first analysis to present cosmological constraints from SPT T T , T E , and E E power spectrum measurements jointly. We blind the cosmological results and subject the dataset to a series of consistency tests at the power spectrum and parameter level. We find excellent agreement between frequencies and spectrum types and our results are robust to the modeling of astrophysical foregrounds. We report results for Λ CDM and a series of extensions, drawing on the following parameters: the amplitude of the gravitational lensing effect on primary power spectra A L , the effective number of neutrino species N eff , the primordial helium abundance Y P , and the baryon clumping factor due to primordial magnetic fields b . We find that the SPT-3G 2018 T T / T E / E E data are well fit by Λ CDM with a probability to exceed of 15%. For Λ CDM , we constrain the expansion rate today to H 0 = 68.3 ± 1.5 km s - 1 Mpc - 1 and the combined structure growth parameter to S 8 = 0.797 ± 0.042 . The SPT-based results are effectively independent of Planck, and the cosmological parameter constraints from either dataset are within < 1 σ of each other. The addition of temperature data to the SPT-3G T E / E E power spectra improves constraints by 8–27% for each of the Λ CDM cosmological parameters. When additionally fitting A L , N eff , or N eff + Y P , the posteriors of these parameters tighten by 5–24%. In the case of primordial magnetic fields, complete T T / T E / E E power spectrum measurements are necessary to break the degeneracy between b and n s , the spectral index of primordial density perturbations. We report a 95% confidence upper limit from SPT-3G data of b < 1.0 . The cosmological constraints in this work are the tightest from SPT primary power spectrum measurements to date and the analysis forms a new framework for future SPT analyses.

79 ASTRONOMY AND ASTROPHYSICS↗

Pulse Shaping in 1D Elastic Waveguides for Shock Testing

Mechanical shock events experienced by electronics systems can be reproduced in the laboratory using Hopkinson bar tests. In these tests a projectile strikes an bar, creating a pulse which travels through the bar into the system. The quality of these tests depends on the closeness of the shape of the incident pulse to the shape specified for the test. This paper introduces a new way to control the shape of the incoming pulse, through the use of elastic metamaterial concepts. Two dispersion-modifying material concepts, phononic crystals, and local resonators, are examined for their wave shaping capabilities in 1D elastic waveguides. They are then evaluated using a transfer matrix method to determine the output wave shape in the time domain. The concepts are then optimized for various pulse shapes, showing that they are most effective when they are tuned to introduce dispersion near the fundamental frequency of the incident wave.

DeLima, Washington↗

Protection Against Graph-Based False Data Injection Attacks on Power Systems

Graph signal processing (GSP) has emerged as a powerful tool for practical network applications, including power system monitoring. By representing power system voltages as smooth graph signals, recent research has focused on developing GSP-based methods for state estimation, attack detection, and topology identification. Included, efficient methods have been developed for detecting false data injection (FDI) attacks, which until now were perceived as non-smooth with respect to the graph Laplacian matrix. Consequently, these methods may not be effective against smooth FDI attacks. In this paper, we propose a graph FDI (GFDI) attack that minimizes the Laplacian-based graph total variation (TV) under practical constraints. In addition, we develop a low-complexity algorithm that solves the non-convex GDFI attack optimization problem using ell_1-norm relaxation, the projected gradient descent (PGD) algorithm, and the alternating direction method of multipliers (ADMM). We then propose a protection scheme that identifies the minimal set of measurements necessary to constrain the GFDI output to high graph TV, thereby enabling its detection by existing GSP-based detectors. Our numerical simulations on the IEEE-57 bus test case reveal the potential threat posed by well-designed GSP-based FDI attacks. Moreover, we demonstrate that integrating the proposed protection design with GSP-based detection can lead to significant hardware cost savings compared to previous designs of protection methods against FDI attacks.

Morgenstern, Gal↗

Gas Hydrate Saturation Estimation Form Acoustic Log Data in the 2018 Alaska North Slope Hydrate-01 Stratigraphic Test

Completed in December 2018, the Alaska North Slope Hydrate 01 stratigraphic test well provides a wealth of logging-while-drilling (LWD) data for strata to below the base of gas hydrate stability (BGHS). This well is intended to be the first of three wells drilled for a comprehensive long-term gas hydrate production test conducted by the National Energy Technology Laboratory, the Japan Oil, Gas and Metals National Corporation, and the U.S. Geological Survey (USGS). The Hydrate 01 stratigraphic test well confirmed the presence of gas hydrate in two sand reservoirs within the hydrate stability zone, indicating the suitability of this location for a long-term gas hydrate production test.<p>The USGS, using an effective-medium-theory rock-physics approach, has estimated gas hydrate saturations from compressional (P) and shear (S) wave log data acquired in the Hydrate 01 well. We assume that gas hydrate occurs as pore-filling load-bearing material (i.e., part of the grain matrix). For Unit D, approximately 500 feet above the BGHS, both P-wave and S-wave acoustic logs indicate moderate gas hydrate saturations with S-wave results slightly lower than those for P-waves. For the Unit B, located just above the BGHS, we obtain moderate to high gas hydrate saturation estimates from both sonic logs. Our P-wave saturation estimates agree well with results from electrical-resistivity-based estimates, whereas estimates from nuclear magnetic resonance LWD data generally suggest 5 to 10 percent higher saturations; our S-wave results suggest lower saturations. These differences likely indicate complexities in the form of gas hydrate occurrence within the sediment pore space, potentially including differences between hydrate occurrence in Units D and B.</p>

Haines, Seth↗

Thermo-Mechanical Modeling and Evaluation of the Cracking Response of Additively Manufactured Monolithic SiC Lattice Structures Subjected to Laser Heating

Increasing operating temperatures of solar receivers is paramount to the efficiency of concentrated solar thermal (CST) and solar power (CSP) systems. Owing to its high temperature stability combined with excellent thermal and optical properties, SiC has been the material of choice for application in high-temperature solar receivers. The state-of-the-art SiC volumetric concentrating solar air receivers such as honeycomb design have been demonstrated in field tests to achieve exit air temperatures approaching 800oC. However, successful application of CST systems for decarbonization requires significant increase in temperature capability of SiC receiver technology. Supported by an award from the Solar Technology Office (SETO), US Department of Energy (DOE), GE Research in collaboration with Heliogen Holdings Inc, is engaged in the development of ultra-High Operating Temperature SiC-matrix Solar Thermal Air Receiver (HOTSSTAR) enabled by additive manufacturing. The program objective is to design and to demonstrate a techno-economically viable SiC air receiver technology to achieve exit air temperature of 1100oC for CST applications. This report summarizes the learnings of a computational study on additively manufactured SiC lattice structures subjected to laser heating. The results from this study aim to help guide the design of a SiC receiver through a better understanding of lattice structure geometric parameters and their implications on the cracking response of the structure. In the study, a heat flux was applied to the surface of a 2”-diameter cylindrical lattice structure to simulate a 4kW CO2 laser. The resulting temperature distribution was applied to a structural model to approximate the stress distribution within the lattice structure and a Weibull analysis was performed to gain insight into the probability of failure and to evaluate the cracking response of the structure. With this approach, the influence of lattice density on temperature, stress, and probability of failure was explored for two different lattice beam spacings. A discussion on modeling assumptions, a comparison with experimental results, and an evaluation of the lattice cracking response is provided.

14 SOLAR ENERGY↗

High throughput structure–property relationship for additively manufactured 316L/IN625 alloy mixtures leveraging 2-step Bayesian estimation

While the fabrication of graded materials by directed energy deposition (DED) has led to accelerated materials discovery, the ability to rapidly explore sufficiently large material composition spaces is limited due to the time-intensive nature of conventional materials characterization techniques. The present study investigates the viability of small punch test (SPT) protocols for rapidly evaluating DED-fabricated alloy mixtures of stainless steel 316L (316L) and Inconel 625 (IN625). The SPT protocols evaluated in this study include both the recently established two-step Bayesian estimation framework as well as the empirical relationships established in prior literature. It is shown that these protocols are capable of reliably and quantitatively tracking the changes in the mechanical properties of the alloy mixtures studied. Enhancement of mechanical properties was observed with the addition of IN625 to 316L, which is attributed to the austenite stabilization in the matrix and the formation of fine δ - Ni3Nb precipitates. It is shown that CALPHAD-based Scheil model simulations predicted the formation of different precipitate phases for each composition. The novel protocols presented in this paper open new avenues for high throughput material explorations for additive manufacturing.

2-step Bayesian estimation↗

Combined Neyman–Pearson chi-square: An improved approximation to the Poisson-likelihood chi-square

We describe an approximation to the widely-used Poisson-likelihood chi-square using a linear combination of Neyman’s and Pearson’s chi-squares, namely “combined Neyman–Pearson chi-square” ($X^2_{CNP}$). Through analytical derivations and toy model simulations, we show that leads to a significantly smaller bias on the best-fit model parameters compared to those using either Neyman’s or Pearson’s chi-square. When the computational cost of using the Poisson-likelihood chi-square is high, $X^2_{CNP}$ provides a good alternative given its natural connection to the covariance matrix formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Oklo Sponsored Testing using PELICAN: System, Subchannel, and High-Fidelity Software Validation (Final CRADA Report)

Argonne National Laboratory (the Contractor), located in Lemont IL, and Oklo, Inc., (the Participant), headquartered in Santa Clara, CA, propose to enter into a Cooperative Research and Development Agreement (CRADA) to perform a gap analysis of thermal hydraulic data, perform prototypical fuel assembly pressure drop and cavitation model validation, generate the experimental data as well as the corresponding uncertainties for this matrix and, finally, develop the validation models with the Argonne system level code SAS4A/SASSYS-1, the Argonne subchannel analysis code DASSH, the Argonne high fidelity code Nek5000, and/or the Idaho National Laboratory code Pronghorn Subchannel. The work outlined below will significantly improve the experimental and validation database currently available for liquid metal fast reactors, thus making it a viable part of a comprehensive reactor design and licensing suite to be used by the participant.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

In-pile thermal conductivity of uranium dioxide at low burnup

In-pile thermal conductivity of uranium dioxide (UO 2 ) was investigated at low burnup levels (<0.2 kWd/kg-UO 2 ) to elucidate the concurrent effects of the fission damage and the thermal recovery. In-pile experiments were performed in the Halden reactor. The fuel centerline and the cladding temperatures were measured during the experiments, and the power level of specially designed test rodlets were also monitored. The uncertainty of the pellet-cladding gap's thermal resistivity was minimized with a liquid-metal bond, while comparable measurements were made in reference test rodlets without liquid metal bonding. The experimental data were analyzed using the inverse heat transfer approach. The heat conduction equation was solved by applying the measured temperature of the cladding as a boundary condition, and the calculated fuel centerline temperature was compared with the measured fuel centerline temperature to determine the relative matrix resistivity. Results showed that the in-pile matrix resistivity, the phonon-lattice interaction terms of the thermal conductivity, was ~1.5–2.5 times higher than its unirradiated value due to fission-induced damage. Finally, the in-pile annealing caused a significant recovery of the matrix resistivity, and the amount of recovery increased from ~20 to ~33%, while the annealing temperature increased from 700 to 1,000 °C.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Generalized spin σ -SCF method

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3–7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Chemistry↗