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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Preliminary Development of Heat Transfer Model-Based Control Algorithms of Liquid Sodium Purification System: Advanced Sensors and Instrumentation Advanced Controls

Monitoring the operation of sodium purification system is essential for efficient operation of sodium fast reactors. In this work, a heat transfer model has been developed for monitoring the plugging meter and cold trap systems at the Mechanisms Engineering Test Loop (METL) liquid sodium facility at Argonne National Laboratory. The model of the purification system was developed by treating the respective aspects of the cold trap purification loop and plugging meter diagnostic loop as two separate control volumes using information from the METL piping and instrumentation diagram (P&ID). A model predictive controller was designed using first order differential equations with the specified boundary conditions. The system behavior was studied with a tuned optimized procedure using the internal cold trap temperature and plugging meter outlet temperature as control variables, and the air blower temperature as an independent variable respectively. Results of computer simulations obtained in this study compared favorably with experimental data showing very good reference tracking response with negligible overshoot as both plugging meter and cold trap physical models approach the setpoint.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Exploring the interaction between the MW and LMC with a large sample of blue horizontal branch stars from the DESI survey

The Large Magellanic Cloud (LMC) is a Milky Way (MW) satellite that is massive enough to gravitationally attract the MW disc and inner halo, causing significant motion of the inner MW with respect to the outer halo. In this work, we probe this interaction by constructing a sample of 9866 blue horizontal branch (BHB) stars with radial velocities from the DESI spectroscopic survey out to 120 kpc from the Galactic centre. This is the largest spectroscopic set of BHB stars in the literature to date, and it contains four times more stars with Galactocentric distances beyond 50 kpc than previous BHB catalogues. Using the DESI BHB sample combined with SDSS BHBs, we measure the bulk radial velocity of stars in the outer halo and observe that the velocity in the Southern Galactic hemisphere is different by 3.7σ from the North. Modelling the projected velocity field shows that its dipole component is directed at a point 22 deg away from the LMC along its orbit, which we interpret as the travel direction of the inner MW. The velocity field includes a monopole term that is –24 km s –1 ⁠, which we refer to as compression velocity. This velocity is significantly larger than predicted by the current models of the MW and LMC interaction. This work uses DESI data from its first 2 yr of observations, but we expect that with upcoming DESI data releases, the sample of BHB stars will increase and our ability to measure the MW–LMC interaction will improve significantly.

Galaxy: evolution↗
DOE OSTI2020

Mesoscale simulations of High Burnup Fuel Fragmentation: Applying phase-field modeling to understand high burnup fuel fragmentation during loss of coolant accident conditions

During a loss-of-coolant accident (LOCA) in a nuclear power plant, a rapid increase in temperature is experienced in the fuel. In commercial light water reactors (LWRs), the high burnup structure (HBS) forms in regions of the UO 2 fuel where local burnup is high, characterized by smaller grain sizes and large, overpressurized bubbles. During a LOCA transient, fuel in the HBS region is susceptible to fine fragmentation, where the fuel breaks up into micron-size fragments (sometimes referred to as pulverization). To better understand the mechanisms behind this phenomenon, mesoscale computational modeling using the Idaho National Laboratory code Marmot has been employed to simulate the process of HBS formation and response to a LOCA transient. The process of complete and partial HBS formation was demonstrated in prototypical LWR conditions. The simulated HBS microstructures from these simulations were passed to a phase-field model of fracture. To provide a more direct comparison with experiments, a set of experiments conducted by Studsvik on fine fragmentation/pulverization during LOCA conditions was simulated using the BISON fuel performance code. The temperature profiles from the BISON simulations were passed to a phase-field model to determine the gas bubble pressure as a function of time. These pressure histories were used in a phase-field model of fracture to determine under what conditions and in which types of bubbles fine fragmentation was likely to occur.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Determining reference standard strength for neutron-irradiated reduced activation ferritic/martensitic steel F82H by Bayesian method

The deterministic approach widely adopted in the design of structural components relies on systematically defined design limits using empirically determined safety factors. However, this approach is not always appropriate because structures are subjected to a variety of loads in the practical environment, which may result in excessively conservative design limits. In recent years, a more rigorous probabilistic approach that incorporates material strength distributions has become an important solution. In the probabilistic approach, the probability density functions of material strength properties underpin the design criteria. Here, the objective of this study is to identify the density distribution functions that best describe tensile properties of irradiated F82H to define a reference strength for DEMO design. Due to the limited number of existing data, this study specifically employs a Bayesian prediction method based on Monte Carlo simulations to determine a material reference value with statistical reliability and to investigate its effectiveness. For example, the dependence of tensile properties of 300 °C irradiated materials on irradiation damage and the range predicted by 95% Bayesian estimation was evaluated. As a statistical model for the dose dependence of statistical parameters, the normal distribution exhibited a better fit for 0.2% proof strength and tensile strength, whereas the distribution of total elongation data gave comparable reference values for both the normal and Weibull distribution models. Both models gave comparable criteria for the distribution of total elongation data. The Weibull model also gave better results for uniform elongation. The function best describing the model was a logarithmic law for both 0.2% proof strength and tensile strength, while a power law for both total and uniform elongation, which allowed for more comprehensive data prediction of irradiation data with statistical accuracy for DEMO reactor design.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Robust Multiyear Climate Impacts of Volcanic Eruptions in Decadal Prediction Systems

Abstract Major tropical volcanic eruptions have a large impact on climate, but there have only been three major eruptions during the recent relatively well‐observed period. Models are therefore an important tool to understand and predict the impacts of an eruption. This study uses five state‐of‐the‐art decadal prediction systems that have been initialized with the observed state before volcanic aerosols are introduced. The impact of the volcanic aerosols is found by subtracting the results of a reference experiment where the volcanic aerosols are omitted. We look for the robust impact across models and volcanoes by combining all the experiments, which helps reveal a signal even if it is weak in the models. The models used in this study simulate realistic levels of warming in the stratosphere, but zonal winds are weaker than the observations. As a consequence, models can produce a pattern similar to the North Atlantic Oscillation in the first winter following the eruption, but the response and impact on surface temperatures are weaker than in observations. Reproducing the pattern, but not the amplitude, may be related to a known model error. There are also impacts in the Pacific and Atlantic Oceans. This work contributes toward improving the interpretation of decadal predictions in the case of a future large tropical volcanic eruption.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Toward more accurate adiabatic connection approach for multireference wavefunctions

A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to compute the dynamic correlation within the complete active space self-consistent field and density matrix renormalization group (DMRG) models. Practical realizations of AC have been based on two approximations: (i) fixing one- and two-electron reduced density matrices (1- and 2-RDMs) at the zero-coupling constant limit and (ii) extended random phase approximation (ERPA). This work investigates the effect of removing the “fixed-RDM” approximation in AC. The analysis is carried out for two electronic Hamiltonian partitionings: the group product function- and the Dyall Hamiltonians. Exact reference AC integrands are generated from the DMRG full configuration interaction solver. Two AC models are investigated, employing either exact 1- and 2-RDMs or their second-order expansions in the coupling constant in the ERPA equations. Calculations for model molecules indicate that lifting the fixed-RDM approximation is a viable way toward improving the accuracy of existing AC approximations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Towards Enhancing Coding Productivity for GPU Programming Using Static Graphs

The main contribution of this work is to increase the coding productivity of GPU programming by using the concept of Static Graphs. GPU capabilities have been increasing significantly in terms of performance and memory capacity. However, there are still some problems in terms of scalability and limitations to the amount of work that a GPU can perform at a time. To minimize the overhead associated with the launch of GPU kernels, as well as to maximize the use of GPU capacity, we have combined the new CUDA Graph API with the CUDA programming model (including CUDA math libraries) and the OpenACC programming model. We use as test cases two different, well-known and widely used problems in HPC and AI: the Conjugate Gradient method and the Particle Swarm Optimization. In the first test case (Conjugate Gradient) we focus on the integration of Static Graphs with CUDA. In this case, we are able to significantly outperform the NVIDIA reference code, reaching an acceleration of up to 11x thanks to a better implementation, which can benefit from the new CUDA Graph capabilities. In the second test case (Particle Swarm Optimization), we complement the OpenACC functionality with the use of CUDA Graph, achieving again accelerations of up to one order of magnitude, with average speedups ranging from 2x to 4x, and performance very close to a reference and optimized CUDA code. Our main target is to achieve a higher coding productivity model for GPU programming by using Static Graphs, which provides, in a very transparent way, a better exploitation of the GPU capacity. The combination of using Static Graphs with two of the current most important GPU programming models (CUDA and OpenACC) is able to reduce considerably the execution time w.r.t. the use of CUDA and OpenACC only, achieving accelerations of up to more than one order of magnitude. Finally, we propose an interface to incorporate the concept of Static Graphs into the OpenACC Specifications.

58 GEOSCIENCES↗
DOE OSTI2021

Toward Predictive RANS and SRS Computations of Turbulent External Flows of Practical Interest

In this work, we investigate the main challenges to prediction of turbulent external flows of practical interest with Reynolds-Averaged Navier–Stokes equations (RANS) and Scale-Resolving Simulation (SRS) models. This represents a crucial step toward further developing and establishing these formulations so they can be confidently utilized in engineering problems without reference data. The study initiates by identifying the major challenges to prediction. A literature review is performed to illustrate their effects in RANS and SRS computations. Afterward, we evaluate the impact of the challenges to prediction by analyzing representative statistically steady and unsteady flows with prominent RANS and SRS methods. These include multiple turbulent viscosity and second-moment RANS closures, and hybrid and bridging SRS models. The results demonstrate the potential of the selected SRS models to predict engineering flows. Yet, they also show the importance of considering the challenges to prediction during the setup and conduction of numerical experiments. These can suppress the advantages of using SRS formulations. The data also indicate that only SRS models can confidently predict statistically unsteady flows. In contrast, the results demonstrate that mean-flow quantities of statistically steady flows can be efficiently calculated with RANS closures, especially second-moment closures. Among the selected SRS methods, bridging models reveal better suited for prediction due to their ability to prevent commutation errors and enable the robust evaluation of numerical and modeling errors. This last property allows the use of a new validation technique that does not require reference data.

42 ENGINEERING↗
DOE OSTI2022

Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors

KRAS has long been referred to as an ‘undruggable’ target due to its high affinity for its cognate ligands (GDP and GTP) and its lack of readily exploited allosteric binding pockets. Recent progress in the development of covalent inhibitors of KRAS G12C has revealed that occupancy of an allosteric binding site located between the α3-helix and switch-II loop of KRAS G12C —sometimes referred to as the ‘switch-II pocket’—holds great potential in the design of direct inhibitors of KRAS G12C . In studying diverse switch-II pocket binders during the development of sotorasib (AMG 510), the first FDA-approved inhibitor of KRAS G12C , we found the dramatic conformational flexibility of the switch-II pocket posing significant challenges toward the structure-based design of inhibitors. Here, we present our computational approaches for dealing with receptor flexibility in the prediction of ligand binding pose and binding affinity. For binding pose prediction, we modified the covalent docking program CovDock to allow for protein conformational mobility. This new docking approach, termed as FlexCovDock, improves success rates from 55 to 89% for binding pose prediction on a dataset of 10 cross-docking cases and has been prospectively validated across diverse ligand chemotypes. For binding affinity prediction, we found standard free energy perturbation (FEP) methods could not adequately handle the significant conformational change of the switch-II loop. We developed a new computational strategy to accelerate conformational transitions through the use of targeted protein mutations. Using this methodology, the mean unsigned error (MUE) of binding affinity prediction were reduced from 1.44 to 0.89 kcal/mol on a set of 14 compounds. These approaches were of significant use in facilitating the structure-based design of KRAS G12C inhibitors and are anticipated to be of further use in the design of covalent (and noncovalent) inhibitors of other conformationally labile protein targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Validating Greater Sage-Grouse Individual-based Model (IBM) Tool (Final Report)

The project focused on validating the previously developed Greater Sage-Grouse Individual-based Model (GrSG IBM; LaGory et al. 2012, 2021). The objective was to transform this predictive, spatially and temporally explicit model into a portable resource to assist siting/resource managers in proactively assessing the cumulative impacts of wind energy development on the greater sage-grouse. Utilizing a bottom-up, individual-based approach, the GrSG IBM accounts for landscape context and species behavior, aiming to reduce uncertainty in estimating development impacts and support ecologically mindful land-based wind energy development. The validation effort covered approximately 6,540 km 2 near the Seven Mile Hill Wind Project in Wyoming. The GrSG IBM tool, built on the NetLogo platform (Tisue and Wilensky 2004), was executed over a 50-year period, with the analysis focusing on years following a 10-year initialization phase. Key results demonstrated the tool’s biological soundness across five key biological metrics: non-chick age class distribution (older than 10 weeks), adult sex ratio, life expectancy, population size, and overall population growth. For instance, the tool estimated that 58.6% of the non-chick population was reproductively immature, while the reference ranges from 51.4% to 57.8% (Patterson 1952, Rogers 1964). Experts confirmed the tool’s estimate was within a reasonable range for the species. The tool estimated average life expectancy of 1.43 years, while the reference ranges from 0.9 years to 1.1 years (Ammann 1957, Hamerstrom 1949). Experts also supported the model’s life-expectancy estimate as ecologically sound for the species in the study area. In terms of population change, the model estimated an annual shift between a 0.6% decline and a 1.0% increase over 50 years. While the reference suggests 2.9% annual decline in range-wide populations (Cortes et al. 2023), that includes many at-risk populations in South Dakota and Washington, for example. Our study area—in the northeastern part of Carbon County and western-edge of Albany County, Wyoming—is one of the remaining greater sage-grouse habitats supporting some of the most stable populations. Experts confirmed that the range of the annual population change spanning from a 0.6% decline to a 1.0% increase estimated by the tool was reasonable for our study area for this reason and confirmed that aligned with population estimates from existing studies on the greater sage-grouse and wind energy development in the study area (LeBeau et al. 2017a, Smith et al. 2024). Furthermore, the project showed that temporally explicit biological metrics generated by the GrSG IBM tool can complement the USGS’ Prioritizing Restoration of Sagebrush Ecosystems Tool (PReSET; Duchardt et al. 2021) by incorporating habitat restoration strategies into seasonal habitat suitability models to visualize population responses over time.

17 WIND ENERGY↗
DOE OSTI2021

Measurement-induced purification in large- N hybrid Brownian circuits

Competition between unitary dynamics that scrambles quantum information nonlocally and local measurements that probe and collapse the quantum state can result in a measurement-induced entanglement phase transition. Here we study this phenomenon in an analytically tractable all-to-all Brownian hybrid circuit model composed of qubits. The system is initially entangled with an equal sized reference, and the subsequent hybrid system dynamics either partially preserves or totally destroys this entanglement depending on the measurement rate. Our approach can access a variety of entropic observables which are distinguished by the averaging procedure, and for concreteness we focus on a particular purity quantity for which the averaging is particularly simple. We represent the purity as a path integral coupling four replicas with twisted boundary conditions. Saddle-point analysis reveals a second-order phase transition corresponding to replica permutation symmetry breaking below a critical measurement rate. The transition is mean-field-like and we characterize the critical properties near the transition in terms of a simple Ising field theory in 0 + 1 dimensions. In addition to studying the purity of the entire system, we study subsystem purities and relate these results to manifestations of quantum error correction in the model. Here, we also comment on the experimental feasibility for simulating this averaged purity, and corroborate our results with exact diagonalization for modest system sizes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Theory and Implementation of the Spectacular Nonlinear Viscoelastic Constitutive Model

This report is a comprehensive guide to the nonlinear viscoelastic Spectacular model, which is an isotropic, thermo-rheologically simple constitutive model for glass-forming materials, such as amorphous polymers. Spectacular is intermediate in complexity to the previous PEC and SPEC models (Potential Energy Clock and Simplified Potential Energy Clock models, respectively). The model form consists of two parts: a Helmholtz free energy functional and a nonlinear material clock that controls the rate of viscoelastic relaxation. The Helmholtz free energy is derived from a series expansion about a reference state. Expressions for the stress and entropy functionals are derived from the Helmholtz free energy following the Rational Mechanics approach. The material clock depends on a simplified expression for the potential energy, which itself is a functional of the temperature and strain histories. This report describes the thermo-mechanical theory of Spectacular, the numerical methods for time-integrating the model, model verification for its implementation in LAMÉ, a user guide for its implementation in LAMÉ, and ideas for future work. A number of appendices provide supplementary mathematical details and a description of the procedure used to derive the simplified potential energy from the full expression for the potential energy. The goal of this report is create a convenient point-of-entry for engineers who wish to learn more about Spectacular, but also to serve as a reference manual for advanced users of the model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

From BEYONDPLANCK to COSMOGLOBE: Preliminary WMAP Q -band analysis

We present the first application of the COSMOGLOBE analysis framework by analyzing nine-year WMAP time-ordered observations that uses similar machinery to that of BEYONDPLANCK for the Planck Low Frequency Instrument (LFI). We analyzed only the Q-band (41 GHz) data and report on the low-level analysis process based on uncalibrated time-ordered data to calibrated maps. Most of the existing BEYONDPLANCK pipeline may be reused for WMAP analysis with minimal changes to the existing codebase. The main modification is the implementation of the same preconditioned biconjugate gradient mapmaker used by the WMAP team. Producing a single WMAP Q1-band sample requires 22 CPU-hrs, which is slightly more than the cost of a Planck 44 GHz sample of 17 CPU-hrs; this demonstrates that a full end-to-end Bayesian processing of the WMAP data is computationally feasible. In general, our recovered maps are very similar to the maps released by the WMAP team, although with two notable differences. In terms of temperature, we find a ~2 μK quadrupole difference that most likely is caused by different gain modeling, while in polarization we find a distinct 2.5 μK signal that has been previously referred to as poorly measured modes by the WMAP team. In the COSMOGLOBE processing, this pattern arises from temperature-to-polarization leakage from the coupling between the CMB Solar dipole, transmission imbalance, and sidelobes. No traces of this pattern are found in either the frequency map or TOD residual map, suggesting that the current processing has succeeded in modeling these poorly measured modes within the assumed parametric model by using Planck information to break the sky-synchronous degeneracies inherent in the WMAP scanning strategy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Occupancy schedule development and its effect on OpenStudio prototype college building model

College buildings have unique characteristics compared with school buildings. Therefore, defining the realistic occupancy schedule in a prototype college building has significant research opportunities. In this study, the actual operating schedules of each space type were collected and generated based on the class reservation schedule and compared with the previous reference schedule (primary/secondary school). Here, the schedules were analyzed for their effect on the OpenStudio prototype college building model. The findings highlight that the use of a typical school building schedule in a college building impairs the granularity of information. The analysis shows significant differences between the previous occupancy schedule and the updated occupancy schedule of the college building, leading to a considerable decrease in occupancy density. Furthermore, the effect of these occupancy pattern changes on the prototype building model is examined. The variations were observed in minimum ventilation requirements, the average mechanical ventilation rate, and energy consumption attributed to changes in occupancy density.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

A Review of Local-to-Nonlocal Coupling Methods in Nonlocal Diffusion and Nonlocal Mechanics

Local-to-nonlocal (LtN) coupling refers to a class of methods aimed at combining nonlocal and local modeling descriptions of a given system into a unified coupled representation. This allows to consolidate the accuracy of nonlocal models with the computational expediency of their local counterparts, while often simultaneously removing nonlocal modeling issues such as surface effects. The number and variety of proposed LtN coupling approaches have significantly grown in recent years, yet the field of LtN coupling continues to grow and still has open challenges. This review provides an overview of the state of the art of LtN coupling in the context of nonlocal diffusion and nonlocal mechanics, specifically peridynamics. Furthermore, we present a classification of LtN coupling methods and discuss common features and challenges. The goal of this review is not to provide a preferred way to address LtN coupling but to present a broad perspective of the field, which would serve as guidance for practitioners in the selection of appropriate LtN coupling methods based on the characteristics and needs of the problem under consideration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Slender-body approach for computing second-order wave loads in the frequency domain

This work presents a slender-body approach to evaluate the second-order wave loads acting on a floating structure in the frequency domain. The approach is in the same spirit as the common use of Morison’s equation to approximate the wave loads without solving the radiation/diffraction problem. To do so, we employ Rainey’s equation, which can be seen as an extension of the inertial part of Morison’s equation to include nonlinear effects. We introduce modifications to Rainey’s formulation in order to evaluate wave kinematics at the mean body position instead of the original approach of considering instantaneous displacements. We also propose a simple approximation to partially account for wave scattering effects on the second-order loads based on the analytical solution of a surface-piercing bottom-mounted vertical circular cylinder. Though limited to structures composed of cylinders, this slender-body approach is orders of magnitude faster than computing second-order wave coefficients with a radiation/diffraction code. We implemented this approach for difference-frequency (slow drift) loads in an open-source frequency-domain floating wind turbine model. We present comparisons against results obtained with radiation/diffraction theory for three reference floating wind turbine designs: the OC3-Hywind spar, the OC4-DeepCwind semisubmersible, and the VolturnUS-S semisubmersible. In general, the results show that the proposed slender-body approach with the correction to approximate wave scattering effects provides useful estimations of the difference-frequency wave loads and the resulting motions of the floater.

17 WIND ENERGY↗
DOE OSTI2023

Preservation of kinetics parameters generated by Monte Carlo calculations in two-step deterministic calculations

The generation of accurate kinetic parameters such as mean generation time Λ and effective delayed neutron fraction β eff via Monte Carlo codes is established. Employing these in downstream deterministic codes warrants another step to ensure no additional error is introduced by the low-order transport operator when computing forward and adjoint fluxes for bilinear weighting of these parameters. Another complexity stems from applying superhomogenization (SPH) equivalence in non-fundamental mode approximations, where reference and low-order calculations rely on a 3D full core model. In these cases, SPH factors can optionally be computed for only part of the geometry while preserving reaction rates and K-effective, but the impact of such approximations on kinetics parameters has not been thoroughly studied. This paper aims at studying the preservation of bilinearly-weighted quantities in the Serpent–Griffin calculation procedure. Diffusion and transport evaluations of IPEN/MB-01, Godiva, and Flattop were carried out with the Griffin reactor physics code, testing available modeling options using Serpent-generated multigroup cross sections and equivalence data. Verifying Griffin against Serpent indicates sensitivities to multigroup energy grid selection and regional application of SPH equivalence, introducing significant errors; these were demonstrated to be reduced through the use of a transport method together with a finer energy grid.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model

An alternative formulation of the non-orthogonal molecular orbital model of electronic structure theory is developed based on the expansion of the inverse molecular orbital overlap matrix. From this model, a hierarchy of ab initio fragment-based quantum chemistry methods, referred to as the nth-order expanded non-orthogonal molecular orbital methods, are developed using a minimal number of approximations, each of which is frequently employed in intermolecular interaction theory. These novel methods are compared to existing fragment-based quantum chemistry methods, and the implications of those significant differences, where they exist, between the methods developed herein and those already existing methods are examined in detail. Computational complexities and theoretical scaling are also analyzed and discussed. Future extensions for the hierarchy of methods, to account for additional intrafragment and interfragment interactions, are outlined.

Westheimer, Bryce M. (ORCID:0000000267645714)↗