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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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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Baghdad Atlas: A relational database of inelastic neutron-scattering (n,n ' γ) data

A relational database has been developed based on the original (n,n'γ) work carried out by A. M. Demidov et al., at the Nuclear Research Institute in Baghdad, Iraq (Demidov et al., 1978) for 105 independent measurements comprising 76 elemental samples of natural composition and 29 isotopically-enriched samples. The information from this Atlas includes: γ-ray energies and relative intensities; nuclide and level data corresponding to the residual nucleus and meta data associated with the target sample that allows for the extraction of the flux-weighted (n,n'γ) cross sections for a given transition relative to a defined value. The optimized angular-distribution-corrected fast-neutron flux-weighted partial γ-ray cross section for the production of the 846.8-keV 21+→0gs+γ-ray transition in 56Fe, determined to be $\langle$σγ$\rangle$=143(29) mb, is used for this purpose. However, different values for the adopted cross section can be readily implemented to accommodate user preference based on revised determinations of this quantity. The Atlas (n,n'γ) data has been compiled into a series of CSV-style ASCII data sets and a suite of Python scripts have been developed to build and install the database locally. The database can then be accessed directly through the SQLite engine, or using alternative methods such as the Jupyter Notebook Python-browser interface. Several examples exploiting different interaction methodologies are distributed with the complete software package.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Large Scale Computing and Storage Requirements for Basic Energy Sciences: Target 2017. Report of the NERSC Requirements Review Conducted October 8–9, 2013, Gathersburg, MD

The National Energy Research Scientific Computing Center (NERSC) is the primary computing center for the DOE Office of Science, serving approximately 5,000 users working on some 700 projects that involve nearly 600 codes in a wide variety of scientific disciplines. In addition to large-scale computing and storage resources NERSC provides support and expertise that help scientists make efficient use of its systems. The latest review revealed several key requirements, in addition to achieving its goal of characterizing BES computing and storage needs. high-level findings are: 1) Scientists will need access to significantly more computational and storage resources to achieve their goalds and reach BES research objectives; 2) Users will need assistance from NERSC to prepare for Cori (NERSC-8) and follow-on manycore systems; 3) Research teams need to run complex jobs of many different types and scales; 4) BES is a leader in innovative use of HPC and requires a diverse set of resources and services from NERSC; and 5) BES facilities need computational analysis and data storage resources beyond what they can provide. This report expands upon these key points and add others. The results are based upon representative samples, called "case studies," of the needs of science teams within BES. The case study topics were selected by the NERSC meeting coordinators and BES program managers to represent the BES production computing workload. Prepared by BES workshop participants, the case studies contain a summary of science goals, methods of solution, current and future computing requirements, and special software and support needs. Also included are strategies for computing in the highly parallel "many-core" environment that is expected to dominate HPC architectures over the next few years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Impact of Time-Dependent Reactor and Sensor Physics on Core Power Synthesis (Rev.1)

Online synthesis of power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins and to provide essential knowledge associated with the burnup of the fuel. In light-water reactors, power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report examines the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a pressurized water reactor (PWR), considering the typical low-enriched uranium (LEU, 3%-5% enrichment) fuel cycle as well as the higher enrichment LEU+ (5%-8% enrichment) fuel cycle. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative PWR LEU core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used as well to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori power distribution assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters and the extended nature of the LEU+ fuel cycle in comparison with LEU. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly underapproximated or overapproximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumptions leads to severe levels of error, approaching 25% at maximum (for LEU). The authors also discovered that V SPNDs are extraordinarily robust in both the LEU and LEU+ fuel cycles considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Tidal Turbine Benchmarking Project: Stage I - Steady Flow Blind Predictions: Preprint

This paper presents the first blind prediction stage of the Tidal Turbine Benchmarking Project being conducted and funded by the UK's EPSRC and Supergen ORE Hub. In this first stage, only steady flow conditions, at low and elevated turbulence (3.1%) levels, were considered. Prior to the blind prediction stage, a large laboratory scale experiment was conducted in which a highly instrumented 1.6m diameter tidal rotor was towed through a large towing tank in well-defined flow conditions with and without an upstream turbulence grid. Details of the test campaign and rotor design were released as part of this community blind prediction exercise. Participants were invited to use a range of engineering modelling approaches to simulate the performance and loads of the turbine. 26 submissions were received from 12 groups from across academia and industry using solution techniques ranging from blade resolved computational fluid dynamics through actuator line, boundary integral element methods, vortex methods to engineering Blade Element Momentum methods. The comparisons between experiments and blind predictions were extremely positive helping to provide validation and uncertainty estimates for the models, but also validating the experimental tests themselves. The exercise demonstrated that the experimental turbine data provides a robust data set against which researchers and design engineers can test their models and implementations to ensure robustness in their processes, helping to reduce uncertainty and provide increased confidence in engineering processes. Furthermore, the data set provides the basis by which modellers can evaluate and refine approaches.

benchmarking↗
DOE OSTI2015

The Machine Protection System for the Fermilab Accelerator Science and Technology Facility

The Machine Protection System (MPS) for the Fermilab Accelerator Science and Technology Facility (FAST) has been implemented and tested. The system receives signals from several subsystems and devices which conveys the relevant status needed to the safely operate the accelerator. Logic decisions are made based on these inputs and some predefined user settings which in turn controls the gate signal to the laser of the photo injector. The inputs of the system have a wide variety of signal types, encoding methods and urgencies for which the system is designed to accommodate. The MPS receives fast shutdown (FSD) signals generated by the beam loss system and inhibits the beam or reduces the beam intensity within a macropulse when the beam losses at several places along the accelerator beam line are higher than acceptable values. TTL or relay contact signals from the vacuum system, toroids, magnet systems etc., are chosen with polarities that ensure safe operation of the accelerator from unintended events such as cable disconnection in the harsh industrial environment of the experimental hall. A RS422 serial communication scheme is used to interface the operation permit generator module and a large number of movable devices each reporting multi-bit status. The system also supports operations at user defined lower beam levels for system conunissioning. The machine protection system is implemented with two commercially available off-the-shelf VMEbus based modules with on board FPGA devices. The system is monitored and controlled via the VMEbus by a single board CPU

Wu, Jinyuan↗
DOE OSTI2014

Analysis of nonlinear optical properties in donor–acceptor materials

Time-dependent density functional theory has been used to calculate nonlinear optical (NLO) properties, including the first and second hyperpolarizabilities as well as the two-photon absorption cross-section, for the donor-acceptor molecules p-nitroaniline and dimethylamino nitrostilbene, and for respective materials attached to a gold dimer. The CAMB3LYP, B3LYP, PBE0, and PBE exchange-correlation functionals all had fair but variable performance when compared to higher-level theory and to experiment. The CAMB3LYP functional had the best performance on these compounds of the functionals tested. However, our comprehensive analysis has shown that quantitative prediction of hyperpolarizabilities is still a challenge, hampered by inadequate functionals, basis sets, and solvation models, requiring further experimental characterization. Attachment of the Au{sub 2}S group to molecules already known for their relatively large NLO properties was found to further enhance the response. While our calculations show a modest enhancement for the first hyperpolarizability, the enhancement of the second hyperpolarizability is predicted to be more than an order of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Adaptive Scalpel Scanning Probe Microscopy for Enhanced Volumetric Sensing in Tomographic Analysis

Controlling nanoscale tip‐induced material removal is crucial for achieving atomic‐level precision in tomographic sensing with atomic force microscopy (AFM). While advances have enabled volumetric probing of conductive features with nanometer accuracy in solid‐state devices, materials, and photovoltaics, limitations in spatial resolution and volumetric sensitivity persist. This work identifies and addresses in‐plane and vertical tip‐sample junction leakage as sources of parasitic contrast in tomographic AFM, hindering real‐space 3D reconstructions. Novel strategies are proposed to overcome these limitations. First, the contrast mechanisms analyzing nanosized conductive features are explored when confining current collection purely to in‐plane transport, thus allowing reconstruction with a reduction in the overestimation of the lateral dimensions. Furthermore, an adaptive tip‐sample biasing scheme is demonstrated for the mitigation of a class of artefacts induced by the high electric field inside the thin oxide when volumetrically reduced. This significantly enhances vertical sensitivity by approaching the intrinsic limits set by quantum tunneling processes, allowing detailed depth analysis in thin dielectrics. The effectiveness of these methods is showcased in tomographic reconstructions of conductive filaments in valence change memory, highlighting the potential for application in nanoelectronics devices and bulk materials and unlocking new limits for tomographic AFM.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Biomarkers for tau pathology

The aggregation of fibrils of hyperphosphorylated and C-terminally truncated microtubule-associated tau protein characterizes 80% of all dementia disorders, the most common neurodegenerative disorders. These so-called tauopathies are hitherto not curable and their diagnosis, especially at early disease stages, has traditionally proven difficult. A keystone in the diagnosis of tauopathies was the development of methods to assess levels of tau protein in vivo in cerebrospinal fluid, which has significantly improved our knowledge about these conditions. Tau proteins have also been measured in blood, but the importance of tau-related changes in blood is still unclear. The recent addition of positron emission tomography ligands to visualize, map and quantify tau pathology has further contributed with information about the temporal and spatial characteristics of tau accumulation in the living brain. Together, the measurement of tau with fluid biomarkers and positron emission tomography constitutes the basis for a highly active field of research. This review describes the current state of biomarkers for tau biomarkers derived from neuroimaging and from the analysis of bodily fluids and their roles in the detection, diagnosis and prognosis of tau-associated neurodegenerative disorders, as well as their associations with neuropathological findings, and aims to provide a perspective on how these biomarkers might be employed prospectively in research and clinical settings.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Characterization of silica quartz as raw material in photovoltaic applications

Raw materials are essential for the functioning of modern societies, and access to these raw materials is vital to the world economy. Sustainable development, both globally level, raises important new challenges associated with access and efficient use of raw materials. High purity quartz, is consider as a critical raw material and it is a rare commodity that only forms under geological conditions where a narrow set of chemical and physical parameters is fulfilled. When identified and following special beneficiation techniques, high purity quartz obtains very attractive prices and is applied in high technology sectors that currently are under rapid expansion such as photovoltaic solar cells, silicon metal - oxide wafers in the semiconductor industry and long distance optical fibers that are used in communication networks. Crystalline silicon remains the principal material for photovoltaic technology. Metallurgical silicon is produced industrially by the reduction of silica with carbon in an electric arc furnace at temperatures higher than 2000 °C in the hottest parts, by a reaction that can be written ideally as: SiO{sub 2} + 2C = Si + 2CO. The aim of this study has been to test experimental methods for investigating the various physical and chemical proprieties of Hoggar quartz with different techniques: X Ray Fluorescence, infra-red spectroscopy, Scanning Electron Microscopy, Optic Microscopy, Carbon Analyzer and Vickers Hardness. The results show finally that the quartz has got good result in purity but need enrichment for the photovoltaic application.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Data-centric framework for crystal structure identification in atomistic simulations using machine learning

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual inspection. Instead, specialized structure characterization techniques are required to aid interpretation. These have historically been challenging to construct, requiring significant intuition and effort. Here we propose an alternative framework for a fundamental structural characterization task: classifying atoms according to the crystal structure to which they belong. Our approach is data-centric and favors the employment of Machine Learning over heuristic rules of classification. A group of data-science tools and simple local descriptors of atomic structure are employed together with an efficient synthetic training set. We also introduce the first standard and publicly available benchmark data set for evaluation of algorithms for crystal-structure classification. Further, it is demonstrated that our data-centric framework outperforms all of the most popular heuristic methods—especially at high temperatures when lattices are the most distorted—while introducing a systematic route for generalization to new crystal structures. Moreover, through the use of outlier detection algorithms our approach is capable of discerning between amorphous atomic motifs (i.e., noncrystalline phases) and unknown crystal structures, making it uniquely suited for exploratory materials synthesis simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-D-18A-02: Towards Real-Time On-Board Volumetric Image Reconstruction for Intrafraction Target Verification in Radiation Therapy

Purpose: To expedite on-board volumetric image reconstruction from limited-angle kV—MV projections for intrafraction verification. Methods: A limited-angle intrafraction verification (LIVE) system has recently been developed for real-time volumetric verification of moving targets, using limited-angle kV—MV projections. Currently, it is challenged by the intensive computational load of the prior-knowledge-based reconstruction method. To accelerate LIVE, we restructure the software pipeline to make it adaptable to model and algorithm parameter changes, while enabling efficient utilization of rapidly advancing, modern computer architectures. In particular, an innovative two-level parallelization scheme has been designed: At the macroscopic level, data and operations are adaptively partitioned, taking into account algorithmic parameters and the processing capacity or constraints of underlying hardware. The control and data flows of the pipeline are scheduled in such a way as to maximize operation concurrency and minimize total processing time. At the microscopic level, the partitioned functions act as independent modules, operating on data partitions in parallel. Each module is pre-parallelized and optimized for multi-core processors (CPUs) and graphics processing units (GPUs). Results: We present results from a parallel prototype, where most of the controls and module parallelization are carried out via Matlab and its Parallel Computing Toolbox. The reconstruction is 5 times faster on a data-set of twice the size, compared to recently reported results, without compromising on algorithmic optimization control. Conclusion: The prototype implementation and its results have served to assess the efficacy of our system concept. While a production implementation will yield much higher processing rates by approaching full-capacity utilization of CPUs and GPUs, some mutual constraints between algorithmic flow and architecture specifics remain. Based on a careful analysis of the prototype performance, it will be feasible to resolve such issues through appropriate algorithmic modifications or special-purpose hardware, thus enabling target verification in seconds with the LIVE system. This work was partially supported by a research grant from Varian Medical Systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

A protocol for EBT3 radiochromic film dosimetry using reflection scanning

Purpose: To evaluate the performance of the EBT3 radiochromic film dosimetry system using reflection measurements and to suggest a calibration protocol for precise and accurate reflection film dosimetry. Methods: A set of 14 Gafchromic EBT3 film pieces were irradiated to various doses ranging from 0 to 8 Gy and subsequently scanned using both the reflection and transmission mode. Scanning resolution varied from 50 to 508 dpi (0.5–0.05 mm/pixel). Both the red and green color channels of scanned images were used to relate the film response to the dose. A sensitivity, uncertainty, and accuracy analysis was performed for all scanning modes and color channels. The total uncertainty, along with the fitting and experimental uncertainty components, was identified and analyzed. A microscope resolution target was used to evaluate possible resolution losses under reflection scanning. The calibration range was optimized for reflection scanning in the low (<2 Gy) and high (>2 Gy) dose regions based on the reported results. Results: Reflection scanning using the red channel exhibited the highest sensitivity among all modes, being up to 150% higher than transmission mode in the red channel for the lowest dose level. Furthermore, there was no apparent loss in resolution between the two modes. However, higher uncertainties and reduced accuracy were observed for the red channel under reflection mode, especially at dose levels higher than 2 Gy. These uncertainties were mainly attributed to saturation effects which were translated in poor fitting results. By restricting the calibration to the 0–2 Gy dose range, the situation is reversed and the red reflection mode was superior to the transmission mode. For higher doses, the green channel in reflection mode presented comparable results to the red transmission. Conclusions: A two-color reflection scanning protocol can be suggested for EBT3 radiochromic film dosimetry using the red channel for doses less than 2 Gy and the green channel for higher doses. The precision and accuracy are significantly improved in the low dose region following such a protocol.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Reanalysis of Water Withdrawal for Irrigation, Electric Power, and Public Supply Sectors in the Conterminous United States, 1950–2016

Accurately measuring water use by the economy is essential for developing reliable models of water resource availability. Indeed, these models rely on retrospective analyses that provide insights into shifting human population demands and adaptions to water shortages. However, accurate, methodologically consistent, empirically authentic, and spatiotemporally comprehensive historical datasets for water withdrawals are scarce. Herein, we present a reanalysis of annual resolution (1950–2016) historical data set on irrigation, electric power, and public supply water withdrawal within the conterminous United States (US) at the county-level, and, for power plants, at the site-level. To estimate electric power water use, we synthesized a historically comprehensive list of generators and historic patterns in generation across fuels, prime movers, and cooling technologies. Irrigation water use estimation required building a crop-demand model that utilized historical information on irrigated acreage for crops and golf courses, stage-specific crop water demand, and climate information. To estimate public water supply use, we developed a random forest model constructed from information on population, infrastructure, climate, and land cover. These estimates generally agree with total county and state water use information provided by the US Geological Survey (USGS) water use circular and estimates generated from independent studies for specific years. However, we also observed discrepancies between our estimates and USGS data that appear to be caused by inconsistencies in the methods used by the USGS's primary data sources at the state level over decades of data collection, highlighting the importance of reanalysis to yield spatiotemporally consistent and intercomparable estimates of water use.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2017

Three-dimensional positioning and structure of chromosomes in a human prophase nucleus

The human genetic material is packaged into 46 chromosomes. The structure of chromosomes is known at the lowest level, where the DNA chain is wrapped around a core of eight histone proteins to form nucleosomes. Around a million of these nucleosomes, each about 11 nm in diameter and 6 nm in thickness, are wrapped up into the complex organelle of the chromosome, whose structure is mostly known at the level of visible light microscopy to form a characteristic cross shape in metaphase. However, the higher-order structure of human chromosomes, between a few tens and hundreds of nanometers, has not been well understood. We show a three-dimensional (3D) image of a human prophase nucleus obtained by serial block-face scanning electron microscopy, with 36 of the complete set of 46 chromosomes captured within it. The acquired image allows us to extract quantitative 3D structural information about the nucleus and the preserved, intact individual chromosomes within it, including their positioning and full spatial morphology at a resolution of around 50 nm in three dimensions. The chromosome positions were found, at least partially, to follow the pattern of chromosome territories previously observed only in interphase. The 3D conformation shows parallel, planar alignment of the chromatids, whose occupied volumes are almost fully accounted for by the DNA and known chromosomal proteins. Here, we also propose a potential new method of identifying human chromosomes in three dimensions, on the basis of the measurements of their 3D morphology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Automated Algorithms for Quantum-Level Accuracy in Atomistic Simulations: LDRD Final Report.

This report summarizes the result of LDRD project 12-0395, titled "Automated Algorithms for Quantum-level Accuracy in Atomistic Simulations." During the course of this LDRD, we have developed an interatomic potential for solids and liquids called Spectral Neighbor Analysis Poten- tial (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected on to a basis of hyperspherical harmonics in four dimensions. The SNAP coef- ficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. Global optimization methods in the DAKOTA software package are used to seek out good choices of hyperparameters that define the overall structure of the SNAP potential. FitSnap.py, a Python-based software pack- age interfacing to both LAMMPS and DAKOTA is used to formulate the linear regression problem, solve it, and analyze the accuracy of the resultant SNAP potential. We describe a SNAP potential for tantalum that accurately reproduces a variety of solid and liquid properties. Most significantly, in contrast to existing tantalum potentials, SNAP correctly predicts the Peierls barrier for screw dislocation motion. We also present results from SNAP potentials generated for indium phosphide (InP) and silica (SiO 2 ). We describe efficient algorithms for calculating SNAP forces and energies in molecular dynamics simulations using massively parallel computers and advanced processor ar- chitectures. Finally, we briefly describe the MSM method for efficient calculation of electrostatic interactions on massively parallel computers.

Thompson, Aidan Patrick↗
DOE OSTI2018

IAEA CRP on HTGR UAM: Propagation of Phase I cross section uncertainties to Phase II neutronics steady state using SCALE/SAMPLER and PHISICS/RELAP5-3D

The IAEA Coordinated Research Project (CRP) on High Temperature Gas Cooled Reactor (HTGR) Uncertainties in Modeling (UAM) has been actively supported by the HTGR Methods group at Idaho National Laboratory since 2013. The INL team is responsible for the development of the prismatic reactor design exercises, based on the 350 MW General Atomics Modular HTGR (MHTGR). The focus of this paper is the reporting of the INL results obtained for the propagation of the lattice cross section uncertainties to the stand-alone neutronics simulation of the full MHTGR-350 core. For the nominal (i.e. best-estimate) model, a series of fresh and depleted single block and super cell SCALE/KENO and SCALE/NEWT models were developed at INL to assess spectral effects in the MHTGR-350, and a combination of these lattice cells were used to construct 8-group cross section libraries for use in the INL-developed PHISICS/RELAP5-3D code suite. The block-level homogenized libraries were assigned to the 220 fuel zones utilized in the MHTGR-350 PHISICS core model, according to the fresh and mixed fresh/depleted core loading pattern. A set of 1,000 perturbed NEWT lattice and PHISICS/RELAP5-3D core calculations were performed using the stochastic sampling module SAMPLER in SCALE 6.2. The paper discusses the mean and standard deviation values obtained for the eigenvalue, power offset and peak axial power density uncertainty results for this sequence of 1,000 lattice-to-core MHTGR-350 simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

A Smoothed Augmented Lagrangian Framework for Convex Optimization with Nonsmooth Constraints

Augmented Lagrangian (AL) methods have proven remarkably useful in solving optimization problems with complicated constraints. The last decade has seen the development of overall complexity guarantees for inexact AL variants. Yet, a crucial gap persists in addressing nonsmooth convex constraints. To this end, we present a smoothed augmented Lagrangian (AL) framework where nonsmooth terms are progressively smoothed with a smoothing parameter $\eta _k$ . The resulting AL subproblems are $\eta _k$ -smooth, allowing for leveraging accelerated schemes. By a careful selection of the inexactness level $\epsilon _k$ (for inexact subproblem resolution), the penalty parameter $\rho _k$ , and smoothing parameter $\eta _k$ at epoch k, we derive rate and complexity guarantees of $\tilde{\mathcal {O}}(1/{\varepsilon }^{3/2})$ and $\tilde{\mathcal {O}}(1/{\varepsilon })$ in convex and strongly convex regimes for computing an ${\varepsilon }$ -optimal solution, when $\rho _k$ increases at a geometric rate, a significant improvement over the best available guarantees for AL schemes for convex programs with nonsmooth constraints. Analogous guarantees are developed for settings with $\rho _k = \rho$ as well as $\eta _k = \eta$ . Preliminary numerics on a fused Lasso problem display promise.

augmented Lagrangian↗