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NASA NTRS1990

Lower bound on reliability for Weibull distribution when shape parameter is not estimated accurately

The mathematical relationships between the shape parameter Beta and estimates of reliability and a life limit lower bound for the two parameter Weibull distribution are investigated. It is shown that under rather general conditions, both the reliability lower bound and the allowable life limit lower bound (often called a tolerance limit) have unique global minimums over a range of Beta. Hence lower bound solutions can be obtained without assuming or estimating Beta. The existence and uniqueness of these lower bounds are proven. Some real data examples are given to show how these lower bounds can be easily established and to demonstrate their practicality. The method developed here has proven to be extremely useful when using the Weibull distribution in analysis of no-failure or few-failures data. The results are applicable not only in the aerospace industry but anywhere that system reliabilities are high.

Huang, Zhaofeng↗

NASA NTRS1991

Lower bound on reliability for Weibull distribution when shape parameter is not estimated accurately

Huang, Zhaofeng↗

DOE OSTI2025

Modeling and Simulation of Fuel Dispersal During the Loss-of-Coolant Accident

This document is the compilation of the milestone portion to a larger end of project NEUP report. The executive summary of the modeling portion is provided below: In the event of cladding rupture during a postulated LOCA in a pressurized water reactor, fuel particles, along with fission gases, can be expelled into the reactor core from the fractured fuel rod, a phenomenon referred to as fuel dispersal. The initial stage of fuel dispersal is strongly influenced by the high-pressure ejection of fuel fragments, the size and geometry of the ruptured cladding, and the depressurization history of the fuel rod during the postulated LOCA transient. Depending on the location of the burst orifice relative to the quench front, the dispersal event represents an intricate three-phase flow and heat transfer phenomenon, where high-temperature fuel particles carried by the fission gases interact with the coolant within the narrow subchannels of the fuel assemblies, inducing localized phase change. Given the unique multiphysics nature of this phenomena, the current study develops a dedicated computational framework to predict the mass distribution and cooling of dispersing fuel particles, facilitating post-accident assessment and management of the fuel assemblies. Considering the scale of nuclear reactor applications, a continuum three-fluid model is proposed for simulating the transport of solids within the reactor core. With high-temperature fuel fragments within the liquid media, nucleation sites inducing phase changes are dispersed within the flow domain. Coupled with the fact that the transient dispersal event occurs on different time scales than other three-phase flow applications, this study derives a time-averaged three-fluid flow model without losing generality. The assumptions regarding the continuum treatment of the solid phase and the modeling of fuel dispersal behavior are incorporated to simplify the governing equations and derive applicable closure relations. The computational validation of the model was conducted using adiabatic experimental results obtained from ongoing research at Oregon State University, focusing on characterizing fuel dispersal behavior during simulated LOCA conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched the probability density functions reported in experimental studies. The transport of fuel particles within a scaled 5 × 5 lattice of a pressurized-water reactor rod bundle geometry was modeled through a two-fluid Eulerian framework. The required boundary conditions were evaluated from the fuel performance code BISON in a postulated large-break LOCA scenario. The modeling framework considered solid fuel particles as granular matter, interacting with the gaseous dry steam phase and fission gases through the governing interfacial momentum exchange between the participating fluids. The simulation results provided the volume fraction of the solids obtained at the bottom surface of the enclosing tank geometry. Postulated LOCA leading to fuel dispersal phenomena involves the strong coupling between fuel thermomechanics, cladding deformation, thermal-hydraulics, and fuel particle transport. Incorporation of such a strong coupling in numerical simulation is performed by coupling the multiphysics solvers. In the case of fuel dispersal, a strong coupled simulation can be performed by coupling the BISON code for fuel performance, the TRACE code for system-level thermal hydraulics, and fuel particle transport in Multiphysics Object-Oriented Simulation Environment (MOOSE). For such intricate infrastructure, the MOOSE Framework eases the data transfer between codes. The recent version of MOOSE has incorporated the Navier-Stokes module for the fluid flow. An exploratory exercise was done to gain familiarity with finite volume capabilities in the MOOSE framework to incorporate the Spalart-Allmaras (SA) turbulence model. New finite-volume and auxiliary kernels were introduced to assemble the SA transport equation, compute turbulent viscosity, and evaluate wall distance and diagnostic turbulence terms, fully integrated with existing Navier-Stokes modules. A turbulent lid-driven cavity at a Reynolds number of approximately 10,000 is used for verification. MOOSE shows the robust solver convergence and produces the turbulent features. But it underpredicts the velocity profile and turbulent quantities, emphasizing the need to develop improved SA near-wall treatments (e.g., low-Re corrections or wall functions) as a key direction for future work.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1986

Low density gas dynamic wall boundary conditions

Low density nozzles or large expansion ratio nozzles used in space experience rarefaction effects near their exit in the form of velocity slip and temperature jump at the walls. In addition, the boundary layers become very thick and there is a very strong viscous/inviscid interaction. For these reasons no existing design technique has been found to accurately predict the nozzle flow properties up to the nozzle exit. The objective of this investigation was to examine the slip boundary conditions and formulate them in a form appropriate for use with a full Navier-Stokes numerical code. The viscous/inviscid interaction would automatically be accounted for by using a compressible Navier-Stokes code. Through examination of the interaction of molecules with solid surfaces, a model for the distribution function of the reflected molecules has been determined and this distribution function has been used to develop a new slip boundary condition that can be shown to yield more realistic surface boundary conditions.

Collins, F. G.↗

NASA NTRS1985

Seyfert galaxy narrow-line regions. II - Kinematic models

A class of kinematic models for the narrow-line regions of active galactic nuclei is presented. The models incorporate continuity-constrained radial flow of emitting material in a bounded, spherical geometry. They are designed to represent the narrow-line regions in as simple a manner as is consistent with current knowledge. The systematic comparison of line profiles arising from the models to the spectra in the forbidden O III lambda 5007 emission line which have been described in Paper I of this series is used as a probe of the line-emitting region kinematics: the model parameter areas of interest are identified and tested for consistency with the data. The results indicate heterogeneous kinematic conditions; the most common pattern is outflow of emitting material in a radially decelerating velocity field in the presence of distributed obscuration. However, some observed line profiles can be fitted by several model profiles from very different kinematic conditions, indicating that the information in a spatially unresolved line profile is insufficient to constrain uniquely the geometry and kinematics of the line-emitting region. Although the specific conclusions are model dependent, a predominantly radial pattern of velocities and a distribution of obscuring material are probably essential features of any successful kinematic model of the narrow-line regions.

Vrtilek, J. M.↗

NASA NTRS1975

Ultraviolet photometry from the Orbiting Astronomical Observatory. XX - The ultraviolet extinction bump

Ultraviolet extinction bumps are investigated in the interstellar extinction curves between 1800 and 3600 A for 36 stars which have (B-V) excesses ranging from 0.03 to 0.55 and are mostly confined to the brighter OB associations distributed along the galactic plane. Each extinction curve is found to have a broad bump which peaks near 2175 A and whose position and profile appear to be constant among all the stars. It is shown that the bump is probably interstellar in origin and that the constancy of its position and shape places such severe restrictions on grain geometrical parameters that classical scattering theory cannot be used to explain the feature unless the dust grains in widely separated regions of space and with very different physical conditions are assumed to have nearly identical size and shape distributions. Three extinction curves which extend to 1100 A are examined and found to have the same general characteristics as the others. Several extinction curves are analyzed for fine structure, but no convincing evidence is found in the present interval. Some processes are discussed which may be responsible for the bumps.

Savage, B. D.↗

NASA NTRS1978

Evaluation of a locally homogeneous model of spray evaporation

Measurements were conducted on an evaporating spray in a stagnant environment. The spray was formed using an air-atomizing injector to yield a Sauter mean diameter of the order of 30 microns. The region where evaporation occurred extended approximately 1 m from the injector for the test conditions. Profiles of mean velocity, temperature, composition, and drop size distribution, as well as velocity fluctuations and Reynolds stress, were measured. The results are compared with a locally homogeneous two-phase flow model which implies no velocity difference and thermodynamic equilibrium between the phases. The flow was represented by a k-epsilon-g turbulence model employing a clipped Gaussian probability density function for mixture fraction fluctuations. The model provides a good representation of earlier single-phase jet measurements, but generally overestimates the rate of development of the spray. Using the model predictions to represent conditions along the centerline of the spray, drop life-history calculations were conducted which indicate that these discrepancies are due to slip and loss of thermodynamic equilibrium between the phases.

Shearer, A. J.↗

NASA NTRS1991

Advanced development receiver thermal vacuum tests with cold wall

The first ever testing of a full size solar dynamic heat receiver using high temperature thermal energy storage was completed. The heat receiver was designed to meet the requirements for operation on the Space Station Freedom. The purpose of the test program was to quantify the receiver thermodynamic performance, its operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber with liquid nitrogen cold shrouds and an aperture cold plate to partially simulate a low Earth orbit environment. The cavity of the receiver was heated by an infrared quartz lamp heater with 30 independently controllable zones to produce flux distributions typical of candidate concentrators. A closed Brayton cycle engine simulator conditioned a helium xenon gas mixture to specific interface conditions to simulate various operational modes of the solar dynamic power module. Inlet gas temperature, pressure, and flow rate were independently varied. A total of 58 simulated orbital cycles were completed during the test conduct period. The test hardware, execution of testing, test data, and post test inspections are described.

Sedgwick, Leigh M.↗

DOE OSTI2022

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Wickability-optimized textured liquid-desiccant air dehumidifiers for independent moisture management in energy-efficient buildings

Liquid-desiccant-based air conditioning systems are envisioned to enable independent humidity management, thereby improving the energy efficiency of future buildings. Existing liquid-desiccant-based air conditioning concepts, however, suffer from a poor liquid flow distribution deteriorating moisture removal rate. They are consequently flooded with the liquid-desiccant solution, which significantly degrades the energy efficiency of the dehumidification process. Here, in this work, the capillary forces and wickability effect of textured air dehumidifier surfaces are altered to minimize the liquid-desiccant flow rate of the fully wetted state, thereby transforming the physics of interfacial desiccant flow distribution. Consequently, the wickability-optimized air dehumidifier surface maximizes both moisture removal rate and dehumidification energy efficiency. It was interestingly found that the length scale of a textured air dehumidifier surface concept is optimized at an intermediate pattern density. Dry solid-air menisci appear at length scales exceeding the optimum pattern distance while the effective liquid–air interfacial area is reduced at smaller length scales, both of which degrade the moisture removal rate. At the optimum pattern density, the effective liquid–air interfacial area increases with the solution flow rate, thereby increasing the dehumidification rate. At a water vapor pressure potential of 3 kPa and a solution flow rate of 2.8 g/s, experimental results indicated a moisture removal rate of 0.16 g/m2-s for a textured surface concept with a capillary length scale of 3 mm, a 28% improvement compared with that of smooth-plate dehumidifier surfaces. A high moisture removal rate of the textured surface at a low desiccant flow rate led to a high thermal efficiency of 0.75 at a water vapor pressure potential of 5.6 kPa and a LiBr flow rate of 2.8 g/s. The insights gained from the present study accelerate the development of advanced textured surface concepts for next-generation liquid-desiccant-based air dehumidification systems offering independent humidity management for future energy-efficient buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

A discrete dislocation dynamics study of precipitate bypass mechanisms in nickel-based superalloys

Order strengthening in nickel-based superalloys is associated with the extra stress required for dislocations to bypass the $\gamma'$ precipitates distributed in the $\gamma$ matrix. Depending on the operating conditions and microstructure, a rich variety of bypass mechanism has been identified, with various shearing and Orowan looping processes gradually giving way to climb bypass as the operating conditions change from the low/intermediate temperatures and high stress regime, to the high temperature and low stress regime. When anti phase boundary (APB) shearing and Orowan looping mechanisms operate, the classical picture is that, at for a given volume fraction, the bypass mechanism changes from shearing to looping with increased particle size and within a broad coexistence size window. Another possibility, which is supported by indirect experimental evidence, is that a third “hybrid” transition mechanism may operate. Here, in this paper we use discrete dislocation dynamics (DDD) simulations to study dislocation bypass mechanisms in Ni-based superalloys. We develop a new method to compute generalized stacking fault forces in DDD simulations, based on a concept borrowed from complex analysis and known as the winding number of a closed curve about a point. We use this method to study the mechanisms of bypass of a square lattice of spherical $\gamma'$ precipitates by $a/2\langle110\rangle$ {111} edge dislocations, as a function of the precipitates volume fraction and size. We show that not only the hybrid mechanism is possible, but also that it operates as the transition mechanism between the shearing and looping regimes over a wide range of precipitates volume fraction and radii. Based on our simulation results, we propose a simple model for the strength of this mechanism. We also consider the effects of a $\gamma$/$\gamma'$ lattice misfit on the bypass mechanisms, which we approximate by an additional precipitate stress computed according to Eshelby’s inclusion theory. We show that in the shearing and hybrid looping-shearing regimes, a lattice misfit generally results in an increased bypass stress. For sufficiently high lattice misfit, the critical bypass configuration in attractive dislocation-precipitates interactions changes dramatically, and the bypass stress is controlled by the pinning of the trailing dislocation on the exit side of the precipitates, similar to what has been reported in the high-temperature creep literature.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Building energy efficiency and load flexibility optimization using phase change materials under futuristic grid scenario

This work investigates the energy savings and load flexibility capacity of phase change material (PCM) integrated into building envelope under a future energy generation scenario, where 80% of the energy load comes from renewable sources. Using community-scale modeling, we first determine the net thermal storage required to fully manage the demand variability at a utility grid, and then using whole-building simulations we optimize operating parameters - such as PCM thickness, latent heat, interior setpoint profile, PCM distribution, and heat transfer coefficient - to determine the optimal conditions required for maximum energy reduction and load flexibility without compromising occupants' thermal comfort. The optimal PCM-integrated envelope proposed in this study can provide annual load flexibility up to 33.6% and annual energy savings up to 10.8% in a lightweight residential building located in Baltimore, MD. This study is relevant given the increasing contributions of renewable energy in the total energy generation mix, leading to a significant time-imbalance between peak energy demand and peak energy production. While thermal energy storage using PCM is a recognized technique, there is no known prior study dedicated to examining the thermal performance of PCM-integrated envelope under future energy generation scenarios. This study bridges the research gap by investigating a practical way to implement PCMs in the buildings and maximize the energy efficiency as well as load flexibility related benefits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling

Herein, a detailed EDH reaction mechanism on Pt(111), Pt(211), Pt 3 Sn(111) and Pt 3 Sn(211) surfaces has been systematically computed with DFT. A mean-field micro-kinetic model has been established to simulate the product distribution and selectivity on each surface at experimentally relevant conditions. We have uncovered a number of different factors controlling the catalytic performance of Pt-based EDH catalysts, thus leading to a better understanding of experimentally detected phenomenon. In this study, the (111) and (211) model surfaces of Pt and Pt 3 Sn catalysts were chosen to represent the terrace and step-edge sites when simulating the EDH reaction mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Redistribution of radionuclides in irradiated AGR-1 UCO TRISO fuel after 1800 °C safety testing

Release of radionuclides from intact tristructural-isotropic (TRISO) coated particle fuel at normal and accident conditions is a primary metric of fuel performance. The distribution of fission products and actinides in the TRISO layers of individual particles provides insight on radionuclide transport and release behavior and was determined using scanning electron microscopy analysis. Particles were isolated from an irradiated fuel compact (AGR-1 Compact 4-4-2) and analyzed as-irradiated or after individual particle safety-testing at 1800 °C for 650 h. Particles were selected for comparison based on their remaining 110mAg fission product inventory. These comparisons corroborated the observation that the 110m Ag inventory is a marker for relative irradiation temperature based on observed radionuclide distribution in the SiC layer. The comparison also indicated that the in-pile behavior influences the fission product and actinide species interactions with the TRISO layers during high temperature exposure after irradiation. The analysis confirms both palladium and uranium diffusion, as well as other species, are active in the UCO TRISO fuel system at 1800 °C and that palladium transport is active at lower temperatures relative to uranium. While diffusion across the SiC layer was observed, the intact nature of the SiC layer after the 1800 °C, 650-h exposure indicates the SiC layer maintained its functionality as a fission product barrier by mitigating release of radionuclides at beyond accident margin temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Bifunctional Electrocatalysts with High-Entropy Alloys: Bridging Hydrogen Evolution and Oxygen Reduction

High-entropy alloys (HEAs) have emerged as a promising class of bifunctional electrocatalysts capable of simultaneously driving the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) with high activity and durability. Their near-equiatomic multicomponent compositions give rise to unique physicochemical characteristics, including lattice distortion, sluggish diffusion, high-entropy stabilization, and pronounced electronic heterogeneity, that collectively generate diverse and synergistic active sites inaccessible in conventional alloys. This review summarizes recent progress in HEA-based bifunctional electrocatalysis, with a focus on the fundamental mechanisms governing HER and ORR activity, stability, and selectivity. We discuss advances in synthesis strategies, ranging from confined growth and step-alloying to scalable continuous-flow methods, that enable precise control over composition, size, and surface structure. Complementary computational and data-driven approaches, including density functional theory, machine-learning-assisted screening, and descriptor development, are highlighted as essential tools for navigating the vast HEA design space and establishing structure−property relationships. Particular attention is paid to adsorption-energy distributions, multisite cooperativity, and environmental effects under realistic electrochemical conditions. Finally, we outline current challenges and future opportunities for integrating mechanistic understanding with AI-guided, closed-loop design frameworks to accelerate the discovery of next-generation HEA bifunctional electrocatalysts for sustainable energy conversion.

Alloys↗

DOE OSTI2022

Sugar loading is not required for phloem sap flow in maize plants

We report phloem transport of photoassimilates from leaves to non-photosynthetic organs, such as the root and shoot apices and reproductive organs, is crucial to plant growth and yield. For nearly 90 years, evidence has been generally consistent with the theory of a pressure-flow mechanism of phloem transport. Central to this hypothesis is the loading of osmolytes, principally sugars, into the phloem to generate the osmotic pressure that propels bulk flow. Here we used genetic and light manipulations to test whether sugar import into the phloem is required as the driving force for phloem sap flow. Using carbon-11 radiotracer, we show that a maize sucrose transporter1 (sut1) loss-of-function mutant has severely reduced export of carbon from photosynthetic leaves (only ~4% of the wild type level). Yet, the mutant remarkably maintains phloem pressure at ~100% and sap flow speeds at ~50–75% of those of wild type. Potassium (K+) abundance in the phloem was elevated in sut1 mutant leaves. Fluid dynamic modelling supports the conclusion that increased K+ loading compensated for decreased sucrose loading to maintain phloem pressure, and thereby maintained phloem transport via the pressure-flow mechanism. Furthermore, these results suggest that sap flow and transport of other phloem-mobile nutrients and signalling molecules could be regulated independently of sugar loading into the phloem, potentially influencing carbon–nutrient homoeostasis and the distribution of signalling molecules in plants encountering different environmental conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Carbon source–driven metabolic and regulatory remodeling defines phenomic states in Lipomyces starkeyi

Lipomyces is a genus of oleaginous yeasts with potential for contributing to reliable biomanufacturing supply chains. However, progress in advanced strain designs and engineering efforts are still constrained by a lack of understanding of the underlying molecular drivers of Lipomyces phenotypes. To address this gap, we collected a suite of multi-omic data to dissect how carbon source availability reshapes the metabolic network, lipid allocation, and regulatory architecture of Lipomyces starkeyi. We observed that glucose promotes biosynthetic and proliferative processes supported by abundant energy and carbon intermediates, xylose enhances redox-balancing mechanisms centered on the pentose phosphate pathway, and glycerol activates respiratory metabolism, ß-oxidation, and the glyoxylate cycle. Lipid species distributions remained consistent in both nitrogen replete and depleted conditions across the carbon sources, indicating robust production mechanisms. Regulatory protein identification and network analysis revealed glycerol-driven respiratory growth favors regulatory programs integrating stress tolerance, redox balance, and lipid-associated metabolism, whereas xylose growth activates compensatory transcriptional responses aimed at maintaining mitochondrial function. Nitrogen limitation modulates the strength of these responses but does not fundamentally alter their direction, reinforcing carbon source as the dominant driver of regulatory architecture. Taken together, this data enhances the understanding of Lipomyces molecular rearrangements and provides a foundation for further development of predictive phenotypic tools in this genus.

Biotechnology↗

DOE OSTI2022

Digging deeper: Buried layers and interfaces studied by modified total electron yield and soft x-ray absorption spectroscopy

We report on the soft x-ray absorption spectroscopy investigation of thin film capacitors using a modified total electron yield detection mode. This mode utilizes two ammeters instead of one as commonly employed in the classical total electron yield scheme to measure photocurrents of devices under soft x-ray irradiation. The advantage of this configuration over the surface sensitive classical total electron yield mode is that it can provide information from buried layers and interfaces up to a thickness equal to the penetration depth of soft x-rays. The method can be easily adapted to existing synchrotron end stations. We investigate dielectric capacitors with dissimilar electrodes to assess the feasibility of the modified total electron yield method. Furthermore, in operando soft x-ray absorption spectroscopy measurements are performed on ferroelectric capacitors under bias and using two ammeters. The experimental results are discussed in terms of the external and internal photoemission processes and their distribution in thin film capacitors under an external bias condition. The proposed detection method opens the way to perform electronic and chemical state analyses of the buried interfaces and layers in various devices like multiferroic tunnel junctions, memristive devices, etc., during operation under an applied bias.

Kröger, E.↗