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At least 307 records · Page 17

Toward shell model interactions with credible uncertainties

Background: The nuclear shell model is a powerful framework for predicting nuclear structure observables, but relies on interaction matrix elements fit to experimental data as its inputs. Extending the shell model's applicability, particularly toward dripline nuclei, requires efficient fitting methods and credible uncertainty quantification. Traditional approaches face computational challenges and may underestimate uncertainties. Purpose: We develop and test a framework combining eigenvector continuation and Markov chain Monte Carlo to efficiently fit shell model interaction matrix elements and quantify their uncertainties. Methods: Eigenvector continuation is used to emulate shell model calculations, reducing computational costs. The emulator enables Markov chain Monte Carlo sampling to optimize interaction matrix elements and rigorously assess parametric uncertainties. Here, the framework is benchmarked using the USDB interaction in the 𝑠⁢𝑑 shell. Results: The emulator reproduces the USDB interaction with negligible error, validating its use in shell model fitting applications. However, we find that to obtain credible predictive intervals, the model defect of the shell model itself, rather than experimental or emulator error, must be taken into account in order to obtain credible uncertainties. Conclusions: The proposed framework provides an efficient and rigorous approach for fitting shell model interactions and quantifying uncertainties. Further, the normality assumption used in the past appears sufficient to describe the distribution of interaction matrix elements. However, it is crucial to account for model correlations to avoid underestimating uncertainties.

Nuclear forces↗

Ultrasonic Testing (UT) and Computed Tomography (CT) Comparative Scanning of Proposed Additive Manufacturing Reference Standard

This report presents qualitative results of ultrasonic full matrix capture/total focusing method (FMC/TFM) scanning of two series of blocks, additively manufactured by powder bed fusion, containing a variety of internal features and structures that would not be achievable by conventional manufacturing techniques. The purpose of the first series of additively manufactured (AM) blocks was to explore the possibility of building calibration blocks for FMC/TFM ultrasonic testing (UT). It was confirmed that AM is a suitable candidate for generation of unusual and novel reflector forms, such as rotating slots, purposely embedded voids, and tapering holes, and that FMC/TFM was very capable of characterizing them. The intended use of the second series of AM blocks was as UT reference blocks to characterize the AM process quality or the interrogating UT technique. The larger block in this series was scanned from multiple faces, using multiple UT methods (conventional UT and FMC/TFM) and X-ray computed tomography for comparative purposes. The performance of each method was quantified by a metric corresponding to the detection limit of each feature, and the quantitative results are discussed.

36 MATERIALS SCIENCE↗

Macroscopic instructions vs microscopic operations in quantum circuits

In many experiments on microscopic quantum systems, it is implicitly assumed that when a macroscopic procedure or “instruction” is repeated many times – perhaps in different contexts – each application results in the same microscopic quantum operation. But in practice, the microscopic effect of a single macroscopic instruction can easily depend on its context. If undetected, this can lead to unexpected behavior and unreliable results. Here, we design and analyze several tests to detect context-dependence. They are based on invariants of matrix products, and while they can be as data intensive as quantum process tomography, they do not require tomographic reconstruction, and are insensitive to imperfect knowledge about the experiments. We also construct a measure of how unitary (reversible) an operation is, and show how to estimate the volume of physical states accessible by a quantum operation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

This computational study investigates the effects of energy gradients on charge hopping dynamics along a one-dimensional chain of discrete sites coupled to quantum bath, which is modeled at the level of Pauli master equation (PME). This study also assesses the performance of different approximations for the hopping rates. Three different methods for solving the PME, a fourth order Runge–Kutta method, numerical diagonalization of the rate matrix followed by analytic propagation, and kinetic Monte Carlo simulation method, are tested and confirmed to produce virtually identical values of time dependent mean square displacement, diffusion constant, and mobility. Five different rate expressions, exact numerical evaluation of Fermi’s Golden Rule (FGR) rate, stationary phase interpolation (SPI) approximation, semiclassical approximation, classical Marcus rate, and Miller–Abrahams rate, are tested to help understand the effects of approximations in representing quantum environments in the presence of energy gradients. The results based on direct numerical evaluation of FGR rate exhibit transition from diffusive to non-diffusive behavior with the increase in the gradient and show that the charge transport in the quantum bath is more sensitive to the magnitude of the gradient and the disorder than in the classical bath. Among all the four approximations for the hopping rates, the SPI approximation is confirmed to work best overall. A comparison of two different methods to calculate the mobility identifies drift motion of the population distribution as the major source of non-diffusive behavior and provides more reliable information on the contribution of quantum bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spray: Sparse Reductions of Arrays in OPEN MP

We present SPRAY, an open-source header-only C++ library for sparse reductions of arrays. SPRAY is meant for applications in which a large array is collaboratively updated by multiple threads using an associative and commutative operation such as +=. Especially when each thread accesses only parts of the array, SPRAY can perform significantly better than OPENMP's built-in reduction clause or atomic updates, while also using less memory than the former. SPRAY provides both an easy-to-use interface that can serve as a drop-in replacement for OPENMP reductions and a selection of reducer objects that accumulate the final result in different thread-safe ways. We demonstrate SPRAY through multiple test cases including the LULESH shock hydrodynamics code and a transpose-matrix-vector multiplication for sparse matrices stored in CSR format. SPRAY reductions outperform built-in OPENMP reductions consistently, in some cases improving run time and memory overhead by 20X, and even beating domain-specific approaches such as Intel MKI, by over 2X in some cases. Furthermore, SPRAY reductions have a minimal impact on the code base, requiring only a few lines of source code changes. Once in place, SPRAY reduction schemes can be switched easily, allowing performance portability and tuning opportunities by separating performance-critical implementation details from application code.

OpenMP↗

The combined effect of temperature and seawater on the compression properties of carbon fiber vinyl ester composites for sandwich structures

For naval applications, composite sandwich structures are of significant interest, and are often manufactured using thin (2 to 4 mm) composite facings made from carbon or glass fiber reinforcement, attached to a thick (25 to 50 mm) section of PVC cellular foam or balsa wood-based core materials using a suitable polymeric resin. In the present study, we focus on the hygrothermal effect on the fiber-dominated compression properties of carbon fiber reinforced vinyl ester resin based polymeric composite (CF/VE), used as “skin” for a polymeric composite sandwich material. Hygrothermal conditioning is achieved by saturating samples in simulated seawater at 40°C. Compression properties are evaluated for coupons extracted along warp and fill undergoing- no conditioning, conditioning till saturation (up to 6 months), and long-term conditioning (2 years). Sea-water saturation yields in up to 12% drop in compression strength with a further 3–4% drop resulting from long-term conditioning. No statistically significant modulus degradation is noticed due to short or long-term hygrothermal exposure. The failure mechanism of the warp extracted coupon, which fails in a splitting failure mode originating due to the delamination between the 0/90 interface, or the fill extracted coupon, which fails due to the instability caused by tow micro-buckling, remains unchanged due to combined exposure (short or long-term) of seawater and temperature. The loss in strength is attributed to the degradation of the fiber-matrix interface, which is validated via conducting single fiber push-in tests with a nominal diameter of 7 micron for conditioned and unconditioned coupons.

Engineering↗

AGGREGATE: dAta-driven modelinG preservinG contRollable dEr for outaGe mAnagemenT and rEsiliency (Report for Task 10: Controllability and Observability Analysis (Deliverable D7))

It is common to have less than full observability for distribution systems, as the number of available measurements are not sufficient. Considering increasing penetration of distributed energy resources (DERs), it is imperative to understand and control distribution systems better. Developed for the transmission system, the original numerical observability analysis methods were based on the canonical DC Power Flow (DC-PF) model. However, the DC-PF model is ill-suited for the distribution system in which line resistance to reactance (R/X) ratios can be near unity. In this report, we apply the non-iterative Observability Test (OT) and Observable Island Identification Procedure (OIIP) in to the gain matrix from the distribution system state estimator. Because sensors are few in distribution systems, pseudo-measurements based on historical load profiles and zero-injection virtual measurements are often employed to ensure observability. However, both the observability and the accuracy of the state estimates are uncertain when historical data is limited/unavailable.

42 ENGINEERING↗

Highlighting the Importance of Authentic Reference Chemicals in the Unambiguous Identification of Unknowns during Routine Sample Analysis─An OPCW Proficiency Test Case

The unequivocal identification of unknown chemicals during routine sample analysis is a constant occurrence in the field of analytical chemistry. The process can be painstakingly tedious, particularly in situations where a tentatively identified unknown may possess isomeric counterparts yielding identical accurate mass values and very similar mass spectra. In this work, we present the experimental process involved in the correct identification of 1,4-oxathiane 4,4-dioxide and differentiation from its constitutional isomer, 2-hydroxyethyl vinyl sulfone, when present in a silica gel matrix featured in the 54th Environmental Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency test. After discovering that the library-generated mass spectrum for 2-hydroxyethyl vinyl sulfone in a preliminary gas chromatography–mass spectrometry (GC-MS) analysis did not match the one from an authentic reference chemical, we embarked on an unknown structure determination campaign involving GC-MS, liquid chromatography-tandem mass spectrometry (LC-MS-MS), and nuclear magnetic resonance (NMR) spectroscopy. All of the information obtained, coupled to the synthesis of an authentic reference chemical, was used to determine the identity of the unknown as 1,4-oxathiane 4,4-dioxide. The process described in this work highlights the important role played by authentic reference chemicals in the identification of unknown chemicals during routine sample analysis.

Chemistry↗

AGR Fuel Oxidation Testing Summary and Plans

This presentation describes the goals, scope, and plans for oxidation testing of (primarily irradiated) AGR TRISO fuels and related materials (such as graphite and graphitic matrix material). This presentation will be given at the annual program review meeting for the Gas-cooled Reactor program hosted at INL starting on July 16.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Beyond Fisher forecasting for cosmology

The planning and design of future experiments rely heavily on forecasting to assess the potential scientific value provided by a hypothetical set of measurements. The Fisher information matrix, due to its convenient properties and low computational cost, provides an especially useful forecasting tool. However, the Fisher matrix only provides a reasonable approximation to the true likelihood when data are nearly Gaussian distributed and observables have nearly linear dependence on the parameters of interest. Also, Fisher forecasting techniques alone cannot be used to assess their own validity. Thorough sampling of the exact or mock likelihood can definitively determine whether a Fisher forecast is valid, though such sampling is often prohibitively expensive. Here we propose a simple test, based on the Derivative Approximation for likelihoods (DALI) technique, to determine whether the Fisher matrix provides a good approximation to the exact likelihood. We show that the Fisher matrix becomes a poor approximation to the true likelihood in regions where two-dimensional slices of level surfaces of the DALI approximation to the likelihood differ from two-dimensional slices of level surfaces of the Fisher approximation to the likelihood. We demonstrate that our method accurately predicts situations in which the Fisher approximation deviates from the true likelihood for various cosmological models and several data combinations, with only a modest increase in computational cost compared to standard Fisher forecasts.

79 ASTRONOMY AND ASTROPHYSICS↗

Thermal diffusivity and thermal conductivity of SiC composite tubes: the effects of microstructure and irradiation

Cladding thermal conductivity is an important physical property in assessing the performance of silicon carbide (SiC)-cladded fuels for nuclear reactors. However, there is a significant lack of reliable data, particularly for irradiated materials, because the geometry complicates the measurement. This study investigates the thermal diffusivity of coupons with a curvature, machined from SiC fiber–reinforced SiC matrix composite tubes, with and without neutron irradiation under light water reactor–relevant temperature and dose conditions. The tested materials included full composite and duplex SiC composite tubes. The measurements were conducted using a modern flash diffusivity apparatus. The analyzed area on the specimen during diffusivity testing was reduced for improved measurement accuracy due to sample curvature. Post-irradiation measurements showed that the effects of neutron irradiation on thermal conductivity (e.g. thermal defect resistivity) are different between SiC composite plates versus tubes. The difference was explained by higher matrix density of the tube than the plate. This study provides reliable thermal properties of prototypic SiC composite tubes useful for fuel performance modeling of SiC-based cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Enhanced Tensor Completion Based Approaches for State Estimation in Distribution Systems

Grid state estimation is essential for effective control and management of distribution systems. While weighted least squares has been the conventional method for state estimation, sparsity-aware methods have become popular due to their superior performance with limited data. Matrix completion and compressed sensing-based state estimation approaches exploit the underlying smoothness in the state variables. However, classic matrix completion methods do not take into account the temporal correlation of system states. Compressed sensing methods, on the other hand, require an appropriate choice of sparsifying basis that may not be easy to identify. This paper proposes a blocktensor completion based framework which uses an alternative approach to estimate voltage phasor, power injections and branch currents. This approach utilizes the temporal correlation of the system states in a tensor trace-norm minimization formulation with power flow equations as constraints. Herein, feature scaling is introduced in the problem formulation to benefit from the improved sensitivity of the tensor trace norm to the matrix columns in the scaled unfoldings of the tensor. Weighted tensor norm is utilized to exploit the structures of the different unfoldings of the state measurement tensor to improve the voltage estimation. The estimation accuracy is further improved by alternatively estimating the tensor columns and increasing the available data at each stage in the tensor completion process. The proposed methods are evaluated on the IEEE-33, 37 test systems and a 100- node test system. The proposed methods are shown to provide significant performance gains relative to the classic matrix and tensor completion based approaches.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A fractional model for anomalous diffusion with increased variability: Analysis, algorithms and applications to interface problems

Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. Here, we introduce a new fractional operator characterized by a doubly-variable fractional order and possibly truncated interactions. Under certain conditions on the model parameters and on the regularity of the fractional order we show that the corresponding Poisson problem is well-posed. Additionally, we introduce a finite element discretization and describe an efficient implementation of the finite-element matrix assembly in the case of piecewise constant fractional order. Through several numerical tests, we illustrate the improved descriptive power of this new operator across media interfaces. Furthermore, we present one-dimensional and two-dimensional h-convergence results that show that the variable-order model has the same convergence behavior as the constant-order model.

97 MATHEMATICS AND COMPUTING↗

Determination of a surrogate for plutonium electrorefining

Conducting research experiments on plutonium electrorefining is difficult due to the significant hazards and regulations associated with nuclear materials. Finding a surrogate for plutonium electrorefining studies would enable more fundamental research to be conducted. Potential surrogates were first identified by determining the physical properties required to conduct electrorefining at the same conditions commonly used in plutonium electrorefining, a molten metal and molten CaCl 2 at 1123 K. Ce-CeCl 3 , In-InCl 3 , and Pb-PbCl 2 were the only potential surrogates identified using these constraints. Sn-SnCl 2 was also tested at these same conditions. More potential surrogates were identified by changing the matrix salt and operating temperature. This expanded the potential surrogate list to also include Zn-ZnCl 2 , Sn-SnCl 2 , and Bi-BiCl 3 . Zn-ZnCl 2 was used with the LiCl-CaCl 2 (65:35 mol%) eutectic at 773 K. Sn-SnCl2 and Bi-BiCl 3 were used with the LiCl-KCl-CaCl 2 (50.5:44.2:5.3 mol%) eutectic at 673–773 K. Ce electrorefining in molten CaCl 2 resulted in a difficult to separate colloid mixture of Ce, Ca and Cl. Electrorefining rates for In in molten CaCl 2 were too slow due to InCl 3 volatilizing out of the molten salt. Only trace amounts of SnCl 2 was retained in the CaCl 2 at 1123 K resulting in impractical electrorefining rates. Zn metal product was successfully collected in the LiCl-CaCl 2 eutectic molten salt, but the metal obtained did not coalesce into one piece. Sn and Bi were successfully electrorefined in the LiCl-KCl-CaCl 2 eutectic molten salt and coalesced into product rings with high yields and coulombic efficiencies. Finally, while a surrogate could not be identified using the same conditions as plutonium electrorefining, two possible surrogates, Sn-SnCl 2 and Bi-BiCl 3 , were found that could imitate the physical configuration (i.e., molten salt on top of molten metal) of plutonium electrorefining at a reduced temperature using the eutectic LiCl-KCl-CaCl 2 salt at 673–773 K in place of CaCl 2 at 1123 K.

36 MATERIALS SCIENCE↗

A Scalable Semi-Implicit Barotropic Mode Solver for the MPAS-Ocean

A scalable semi-implicit barotropic mode solver for the ocean component of the model for prediction across scales has been implemented as a competitor to an existing explicit-subcycling scheme to allow faster and more stable simulations while not sacrificing accuracy. The semi-implicit solver adopts the pipelined preconditioned bi-conjugate gradient stabilization algorithm as an iterative solver in conjunction with the restricted additive Schwarz preconditioner that accelerates the convergence rate of the iterative solver. The preconditioner is constructed from a linearized barotropic system that also reorders the system for optimal performance, while the semi-implicit solver deals with the fully nonlinear barotropic system that requires reassembly of the coefficient matrix for every time step. Several numerical experiments, from simple one-dimensional tests to three-dimensional real-world tests, demonstrate that the semi-implicit solver has almost the same accuracy and better parallel scalability compared with the existing scheme while allowing faster and more stable simulations. Furthermore, the semi-implicit solver accelerates the barotropic mode up to 2.9 times faster than the existing scheme on 16,320 processors, leading to an overall runtime speedup of 1.9.

97 MATHEMATICS AND COMPUTING↗

Fully self-consistent finite-temperature $GW$ in Gaussian Bloch orbitals for solids

In this work, we present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated, finite-temperature sc ⁢$GW$ implementations when finite-size corrections and basis-set errors are taken into account. By migrating computationally intensive calculations to graphics processing units, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc⁢ $GW$ for ab initio correlated material simulations and provides a sound starting point for embedding methods built on top of $GW$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Fabrication and Characterization of Candidate Alloys for Advanced LEU Fuel Concepts

A set of novel uranium-based alloys has been proposed for use in advanced LEU fuel systems. This study seeks to develop methods to fabricate single-phase alloys and evaluate the compatibilities of the alloys for use in composite fuel systems. The as-cast microstructure of each alloy was characterized via scanning electron microscopy (SEM), and candidate alloys were further down-selected for homogenization and interaction testing. The U 22 Zr 20 Nb 58 alloy was successfully fabricated as a single-phase system, as demonstrated via X-ray diffraction (XRD) and SEM. The thermal and mechanical properties of the U-Nb-Zr alloy were further assessed via differential scanning calorimetry (DSC), laser flash analysis (LFA), and Vickers’ micro-hardness testing. This alloy also demonstrated improved compatibility with fuel candidate alloys from conventional matrix materials and may be a viable option for use in advanced fuel systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

In-situ and ex-situ characterization of ion-irradiated AM materials

Additive manufacturing (AM) has attracted increasing attention in recent years as a new way of making high-quality components for nuclear reactors. While AM materials are compositionally similar to their conventionally produced counterparts, they do possess different microstructures, such as dislocation cells and chemical inhomogeneity, that can lead to different mechanical properties and performance behavior. In this study, the irradiation response of AM materials was investigated. In-situ and ex-situ ion irradiations were performed on AM316L and AM316H stainless steels (SS) at 300 and 600°C. The influence of the dislocation cell structure on the evolution of irradiation-induced dislocation loops was evident at 600ºC, but was much weaker at 300ºC. No voids were observed with the in-situ ion irradiation up to 10 dpa at both temperatures. Post-irradiation energy dispersive spectroscopy showed radiation-induced segregation (RIS) near grain boundaries and the formation of Cr-rich oxides throughout the matrix. The extent of segregation at dislocation cell walls varies with dose. Nanoindentation tests performed on the AM316L SS irradiated at 600ºC showed a complex dose dependence with softening at low doses and hardening at high doses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗