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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Estimating basis functions in massive fields under the spatial mixed effects model

Abstract Spatial prediction is commonly achieved under the assumption of a Gaussian random field by obtaining maximum likelihood estimates of parameters, and then using the kriging equations to arrive at predicted values. For massive datasets, fixed rank kriging using the expectation–maximization algorithm for estimation has been proposed as an alternative to the usual but computationally prohibitive kriging method. The method reduces computation cost of estimation by redefining the spatial process as a linear combination of basis functions and spatial random effects. A disadvantage of this method is that it imposes constraints on the relationship between the observed locations and the knots. We develop an alternative method that utilizes the spatial mixed effects model, but allows for additional flexibility by estimating the range of the spatial dependence between the observations and the knots via an alternating expectation conditional maximization algorithm. Experiments show that our methodology improves estimation without sacrificing prediction accuracy while also minimizing the additional computational burden of extra parameter estimation. The methodology is applied to a temperature dataset archived by the United States National Climate Data Center, with improved results over previous methodology.

Pazdernik, Karl↗
DOE OSTI2025

Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Carbon dioxide pipeline network transportation cost model: evaluating economic and geographic factors for efficient carbon capture, storage, and utilization

This study presents a comprehensive pipeline network modeling framework to estimate the CO 2 delivery cost for CO 2 utilization and geologic CO 2 storage across the United States. We developed a Python-based CO 2 pipeline transportation cost model leveraging Argonne National Laboratory’s pipeline engineering expertise and detailed natural gas transmission pipeline cost data across U.S. regions. Using existing road corridors as practical routing guides, the model designs pipeline networks that aggregate CO 2 from one or multiple sources and deliver it to selected destinations. It then minimizes the total transportation cost by optimizing pipeline diameters and incorporating booster pumps. A key contribution is the incorporation of up-to-date, region-specific cost factors with itemized components for materials, labor, miscellaneous construction expenses, and right-of-way acquisition. Results emphasize that regional variation and economies of scale associated with CO 2 pipeline costs are significant and should be explicitly accounted for in screening and planning studies. By combining realistic routing constraints with regionalized cost inputs, the model provides transparent design methodology and location-specific insights into source–destination delivery costs, including the effects of routing complexity along existing road networks. We demonstrate the model with two illustrative case studies – one for CO 2 storage and one for CO 2 utilization – in which the model designs pipeline networks spanning hundreds of miles across the states, collecting CO 2 from multiple sources and delivering it to designated endpoints while minimizing levelized cost of delivery via diameter and compression optimization. The model offers a practical, scalable approach for alternative design option screening and early-stage CO 2 transportation planning.

CCS↗
DOE OSTI2026

Enabling On-Demand Aerospace Component Manufacturing: Topology Optimization of GE Engine Bracket and Fabrication Using Metal FFF

Additive Manufacturing (AM) offers advantages over conventional manufacturing processes, particularly by reducing the number of parts produced through multistage combined technologies, but these often result in low manufacturing yields or require post-processing. AM facilitates the production of complex geometries with fine features, overhangs, and lattice structures. For instance, Laser Powder Bed Fusion (LPBF) technology enables the fabrication of intricate parts that can be easily post-processed by removing residual powder. Laser powder bed AM technologies are widely discussed in the literature due to their design freedom in creating complex geometries, with and without the need for support generation. However, rapid solidification due to a thermal gradient in the build direction, which leads to the formation of columnar grains and warpage, is one of the challenges. To address this challenge, we propose layer-by-layer metal FFF technology, followed by the debinding and sintering process, as an alternative to powder- and laser-based approaches. Furthermore, design for additive manufacturing (DfAM) principles are discussed to minimize the need for support generation and enable easy post-processing, thereby improving surface finish to meet high tolerances in fabricating components for aerospace and healthcare applications.

Singh, Abhishek [University of Michigan, Ann Arbor↗
NASA NTRS1988

Reliability Model Generator for fault-tolerant systems

This paper discusses an analysis tool, the Reliability Model Generator, that reasons from structural and functional system design specifications to generate a reliability model for the system under investigation. The resultant model defines a system state space sufficient to characterize the effects of single and multiple component failures. This model may then be examined by the analyst or used as input to an existing reliability evaluation tool, the Semi-Markov Unreliability Range Evaluator (SURE), to compute numeric bounds for system reliability (i.e., safety, mission success, availability, etc.). In defining the input to the Reliability Model Generator, a separation of the component function from structural specification is proposed to allow easy modification for analysis of alternative architectures. A hierarchical system description paradigm promotes multiple abstractions, thereby enabling analysis at all phases of the design process. The work described in this paper has been supported under NASA contract NAS1-10899, Integrated Airframe/Propulsion Control System Architecture (IAPSA II). IAPSA II promotes a system engineering methodology and supporting analytical tools to evaluate flight control architecture configuration alternatives during early phases of the design cycle when the cost and schedule impact of design revisions is minimal. Emphasis is placed on traceability to ensure that the requirements drive the resulting design.

Catherine M McCann↗
NASA NTRS1990

Reexamination of METMAN, Recommendations on Enhancement of LCVG, and Development of New Concepts for EMU Heat Sink

METMAN is a 41-node transient metabolic computer code developed in 1970 and revised in 1989 by Lockheed Engineering and Sciences, Inc. This program relies on a mathematical model to predict the transient temperature distribution in a body influenced by metabolic heat generation and thermal interaction with the environment. A more complex 315-node model is also available that not only simulates the thermal response of a body exposed to a warm environment, but is also capable of describing the thermal response resulting from exposure to a cold environment. It is important to compare the two models for the prediction of the body's thermal response to metabolic heat generation and exposure to various environmental conditions. Discrepancies between the twi models may warrant an investigation of METMAN to ensure its validity for describing the body's thermal response in space environment. The Liquid Cooling and Ventilation Garment is a subsystem of the Extravehicular Mobility Unit (EMU). This garment, worn under the pressure suit, contains the liquid cooling tubing and gas ventilation manifolds; its purpose is to alleviate or reduce thermal stress resulting from metabolic heat generation. There is renewed interest in modifying this garment through identification of the locus of maximum heat transfer at body-liquid cooled tubing interface. The sublimator is a vital component of the Primary Life Support System (PLSS) in the EMU. It acts as a heat sink to remove heat and humidity from the gas ventilating circuit and the liquid cooling loop of the LCVG. The deficiency of the sublimator is that the ice, used as the heat sink, sublimates into space. There is an effort to minimize water losses in the feedwater circuit of the EMU. This requires developing new concepts to design an alternative heat sink system. Efforts are directed to review and verify the heat transfer formulation of the analytical model employed by METMAN. A conceptual investigation of regenerative non-venting heat-sink subsystem for the EMU is recommended.

Karimi, Amir↗
NASA NTRS1995

Implementation of environmentally compliant cleaning and insulation bonding for MNASA

Historically, many subscale and full-scale rocket motors have employed environmentally and physiologically harmful chemicals during the manufacturing process. This program examines the synergy and interdependency between environmentally acceptable materials for solid rocket motor insulation applications, bonding, corrosion inhibiting, painting, priming, and cleaning, and then implements new materials and processes in subscale motors. Tests have been conducted to eliminate or minimize hazardous chemicals used in the manufacture of modified-NASA materials test motor (MNASA) components and identify alternate materials and/or processes following NASA Operational Environmental Team (NOET) priorities. This presentation describes implementation of high pressure water refurbishment cleaning, aqueous precision cleaning using both Brulin 815 GD and Jettacin, and insulation case bonding using ozone depleting chemical (ODC) compliant primers and adhesives.

Hutchens, Dale E.↗
NASA NTRS2002

Candidate Coatings and Dry Traction Drives for Planetary Vehicles

Robert Fusaro and Fred Oswald of the Mechanical Components Branch discussed 'Candidate Coatings and Dry Traction Drives for Planetary Vehicles'. Vehicles to be designed for exploration of planets and moons of the solar system will require reliable mechanical drives to operate efficiently. Long-term operation of these drives will be challenging because of extreme operating conditions. These extreme conditions include: very high and/or very cold temperatures, wide temperature ranges, dust, vacuum or low-pressure atmospheres, and corrosive environments. Most drives used on Earth involve oil-lubricated gears. However, due to the extreme conditions on planetary surfaces, it may not be advisable or even possible to use oil lubrication. Unfortunately, solid lubricants do not work well when applied to gears because of the high contact stress conditions and large sliding motion between the teeth, which cause wear and limit life. We believe traction drives will provide an attractive alternative to gear drives. Traction drives are composed of rollers that provide geometry more conducive to solid lubrication. Minimal slip occurs in this contact geometry and thus there is very low wear to the solid lubricant. The challenge for these solid-lubricated drives is finding materials or coatings that provide the required long-life while also providing high traction. We seek materials that provide low wear with high friction.

Fusaro, Robert↗
DOE OSTI2024

Repurposing Inactive Oil and Gas Wells for Energy Storage: Maximizing the Potential Via Optimal Drivetrain Control: Preprint

In recent years, there has been a growing emphasis on utilizing energy storage to enhance grid resilience against disruptive events. While renewable energy supply continues to expand, gravity-based solutions like pumped hydro remain dominant in the commercial space. However, their geographical limitations constrain availability, scalability, and increase costs for co-locating solar and wind energy. An alternative approach proposes repurposing idle oil and gas wells located closer to existing grid infrastructure, offering a promising and cost-effective solution. This paper addresses the optimization and control of a regenerative drive system coupled to an interior permanent magnet synchronous machine in a 300-meter well with a 100-Newton weight. The study employs a dynamic MATLAB/Simulink model to simulate the operation of the electric drivetrain system during storage and discharge operations. The results demonstrate an initial round-trip efficiency of 85.9% for the electrical system alone and identify crucial factors for maximizing efficiency. The optimized operation and control of the electromechanical drivetrain system hold great potential for minimizing the levelized cost of storage while maximizing efficiency and revenue generation.

ENERGY STORAGE,ENGINEERING↗
NASA NTRS1997

Alternative Perspectives on Risk

The goal of the commercial air transport system is to provide air transportation to the flying public at an acceptable cost with minimal risk. in an ideal situation these three goals would support each other. In fact, it is sometimes the case that the goals conflict: getting passengers to their destinations on time may conflict with fixing a minor mechanical malfunction that may or may not impact safety; flying a route that will avoid turbulence, thereby providing passengers with a more comfortable ride, may consume more fuel; managing traffic density may mean aircraft are delayed or must use an approach that will result in a long taxi to their gates, costing time and fuel. Various players in the system--pilots, dispatchers, controllers, as well as managers in the airline carriers and traffic management system--make decisions every day that involve trade-offs of benefits and costs. The prospect of revisions in the air traffic management system, with shifts in responsibilities from controllers to users, including airline operations center personnel and pilots, means that individuals may be performing either new jobs or old jobs under new guidance. It will be essential to know how the various players (a) perceive the risks and benefits associated with the decisions they will make under the old and new control structures, and (b) how much risk they are willing to accept in making decisions. Risk is here defined as the probability and magnitude of negative events (after Slovic, 1987). Of primary interest are risks associated with traffic, weather, and operational factors such as schedule, fuel consumption, and passenger service. Previous research has documented differences between groups in perceptions of risks associated with both everyday and aviation related situations. Risk perception varies as a function of familiarity with the situation, degree to which one is potentially affected by the risk, the level of control one has over the situation, and one's level of experience and responsibility in the situation. In our presentation we will consider several factors that may influence differences in risk perception, risk tolerance and risk management among the three major categories of participants in the aviation system (pilots, dispatchers, and controllers). Primary factors that may affect risk attitudes (the collective term we will use for the three components of risk) include: expertise or job-specific knowledge or training, personal involvement or vulnerability to consequences, goals, time horizon (imminence of consequences), span of control and type of control, and information or technology support. These will be considered in the context of five different types of risk (physical threat, economic, social, legal, and ethical). A study designed to study differences between pilots and controllers in their perceptions and responses to traffic risks under the present and a user-preferred control situation will be described. Future studies involving dispatchers' risk perceptions regarding various types of risk will be discussed.

Davison, Jeannie↗
DOE OSTI2021

A Bilevel Approach for Identifying the Worst Contingencies for Nonconvex Alternating Current Power Systems

We address the bilevel optimization problem of identifying the most critical attacks to an alternating current (AC) power flow network. The upper-level binary maximization problem consists of choosing an attack that is treated as a parameter in the lower-level defender minimization problem. Instances of the lower-level global minimization problem by themselves are NP-hard due to the nonconvex AC power flow constraints, and bilevel solution approaches commonly apply a convex relaxation or approximation to allow for tractable bilevel reformulations at the cost of underestimating some power system vulnerabilities. Our main contribution is to provide an alternative branch-and-bound algorithm whose upper bounding mechanism (in a maximization context) is based on a reformulation that avoids relaxation of the AC power flow constraints in the lower-level defender problem. Lower bounding is provided with semidefinite programming (SDP) relaxed solutions to the lower-level problem. We establish finite termination with guarantees of either a globally optimal solution to the original bilevel problem, or a globally optimal solution to the SDP-relaxed bilevel problem which is included in a vetted list of upper-level attack solutions, at least one of which is a globally optimal solution to the bilevel problem. We demonstrate through computational experiments applied to IEEE case instances both the relevance of our contribution, and the effectiveness of our contributed algorithm for identifying power system vulnerabilities without resorting to convex relaxations of the lower-level problem. We conclude with a discussion of future extensions and improvements.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2012

Application of an Optimal Tuner Selection Approach for On-Board Self-Tuning Engine Models

An enhanced design methodology for minimizing the error in on-line Kalman filter-based aircraft engine performance estimation applications is presented in this paper. It specific-ally addresses the under-determined estimation problem, in which there are more unknown parameters than available sensor measurements. This work builds upon an existing technique for systematically selecting a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. While the existing technique was optimized for open-loop engine operation at a fixed design point, in this paper an alternative formulation is presented that enables the technique to be optimized for an engine operating under closed-loop control throughout the flight envelope. The theoretical Kalman filter mean squared estimation error at a steady-state closed-loop operating point is derived, and the tuner selection approach applied to minimize this error is discussed. A technique for constructing a globally optimal tuning parameter vector, which enables full-envelope application of the technology, is also presented, along with design steps for adjusting the dynamic response of the Kalman filter state estimates. Results from the application of the technique to linear and nonlinear aircraft engine simulations are presented and compared to the conventional approach of tuner selection. The new methodology is shown to yield a significant improvement in on-line Kalman filter estimation accuracy.

Simon, Donald L.↗
DOE OSTI2021

Design Principles for Efficient and Stable Water Splitting Photoelectrocatalysts

Photoelectrochemical water splitting is a promising avenue for sustainable production of hydrogen used in the chemical industry and hydrogen fuel cells. The basic components of most photoelectrochemical water splitting systems are semiconductor light absorbers coupled to electrocatalysts, which perform the desired chemical reactions. A critical challenge for the design of these systems is the lack of stability for the majority of desired semiconductors under operating water splitting conditions. One strategy to address this issue is to protect the semiconductor by covering it with a stabilizing insulator layer, creating a metal–insulator–semiconductor (MIS) architecture, which has demonstrated improved stability. In addition to enhanced stability, the insulator layer may significantly affect the electron and hole transfer, which governs the recombination rates. Furthermore, the insertion of an insulator layer leads to the introduction of additional insulator/electrocatalyst and insulator/semiconductor interfaces. These interfaces can impact the system’s performance significantly, and they need to be carefully engineered to optimize the efficiencies of MIS systems. In this Account, we describe our recent progress in shedding light on the critical role of the insulator and the interfaces on the performance of MIS systems. We discuss our findings by focusing on the concrete example of planar n-type Si protected by a HfO 2 insulator layer and coupled to a Ni or Ir electrocatalyst that performs the oxygen evolution reaction, one of the water splitting half-reactions. To improve our fundamental understanding of the insulator layer, we precisely control the HfO 2 insulator thickness using atomic layer deposition (ALD), and we perform a series of rigorous electrochemical experiments coupled with theory and modeling. We demonstrate that by tuning the insulator thickness, we can control the flux and recombination of photogenerated electrons and holes to optimize the generated photovoltage. Despite optimizing the thickness, we find that the maximum generated photovoltage in MIS systems is often significantly lower than the upper performance limit, i.e., there are additional losses in the system that could not be addressed by optimizing the insulator thickness. We identify the sources of these losses and describe strategies to minimize them by a combination of improving the semiconductor light absorption, removing nonidealities associated with interfacial defects, and finding alternative insulators with improved charge carrier selectivity. Finally, we quantify the improvements that can be obtained by implementing these specific strategies. Our collective work outlines strategies to analyze MIS systems, identify the sources of efficiency losses, and optimize the design to approach the fundamental performance limits. Furthermore, these general approaches are broadly applicable to photoelectrochemical materials that utilize sunlight to produce value-added chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Direct Observation of 2DEG States in Shallow Si:Sb δ-Layers

We investigate the electronic structure of high-density layers of Sb dopants in a silicon host, so-called Si:Sb δ-layers. We show that, in spite of the known challenges in producing highly confined Sb δ-layers, sufficient confinement is created such that the lowest conduction band states (Γ states, studied in depth in other silicon δ-layers), become occupied and can be observed using angle-resolved photoemission spectroscopy. The electronic structure of the Si:Sb δ-layers closely resembles that of Si:P systems, where the observed conduction band is near-parabolic and slightly anisotropic in the k ∥ plane. The observed Γ state extends ∼1 nm in the out-of-plane direction, which is slightly wider than the 1/3 monolayer thick dopant distribution. This is caused by a small segregation of the dopant layer, which is nevertheless minimal when comparing with earlier published attempts. Our results serve to demonstrate that Sb is still a feasible dopant alternative for use in the semiconductor δ-layer platform, providing similar electronic functionality to Si:P systems. Additionally, it has the advantages of being less expensive, more controllable, safer to handle, and more compatible with industrial patterning techniques. Si:Sb is therefore a viable platform for emerging quantum device applications.

Deposition↗
DOE OSTI2021

Heisenberg uncertainty of spatially gated electromagnetic fields

A Heisenberg uncertainty relation is derived for spatially-gated electric ΔE and magnetic ΔH field fluctuations. The uncertainty increases for small gating sizes, which implies that in confined spaces, the quantum nature of the electromagnetic field must be taken into account. Optimizing the state of light to minimize ΔE at the expense of ΔH and vice versa should be possible. Spatial confinements and quantum fields may alternatively be realized without gating by interaction of the field with a nanostructure. Possible applications include nonlinear spectroscopy of nanostructures and optical cavities and chiral signals.

Chernyak, Vladimir Y.↗
DOE OSTI2023

Structural Models and Sequence Alignment Results of the Rhodospirillum rubrum Proteome

This dataset contains the structural models for the primary transcripts of the Rhodospirillum rubrum proteome as well as sequence alignment results for a subset of the encoded proteins. For each protein, the five models inferred from AlphaFold 2 are provided. The largest pTM-scoring model for each protein was energy minimized; this minimized structure as well as its AlphaFold pickle output file are also provided. This set of structures represent an alternate source of models for the R. rubrum proteome to those available in the AlphaFold Protein Structure Database. For proteins that have been annotated as hypothetical, sequence alignment results from the HHblits and SAdLSA alignment methods are provided. These methods are often more capable to resolve sequence homology than other methods. Therefore, the results from both HHblits and SAdLSA are provided to identify possible homologs for these challenging proteins. Numerous sequence databases are utilized for these alignments. References AlphaFold v2 Multimer: https://doi.org/10.1101/2021.10.04.463034. References HHBlits: https://doi.org/10.1186/s12859-019-3019-7. References SAdLSA: https://doi.org/10.3389/fbinf.2021.689960.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structural Models and Sequence Alignment Results of the Desulfovibrio vulgaris Proteome

This dataset contains the structural models for the primary transcripts of the Desulfovibrio vulgaris proteome as well as sequence alignment results for a subset of the encoded proteins. For each protein, the five models inferred from AlphaFold 2 are provided. The largest pTM-scoring model for each protein was energy minimized; this minimized structure as well as its AlphaFold pickle output file are also provided. This set of structures represent an alternate source of models for the D. vulgaris proteome to those available in the AlphaFold Protein Structure Database (AFDB). This is a bit more complicated since the proteins reporting in the AFDB originate from an outdated form of the D. vulgaris sequence. The different versions of the D. vulgaris gene annotation are collected in the Chronology subdirectory; further consideration of these changes on the structural space of the proteome are currently underway. For proteins that have been annotated as hypothetical, sequence alignment results from the HHblits and SAdLSA alignment methods are provided. These methods are often more capable to resolve sequence homology than other methods. Therefore, the results from both HHblits and SAdLSA are provided to identify possible homologs for these challenging proteins. Numerous sequence databases are utilized for these alignments. References AlphaFold v2 Multimer: https://doi.org/10.1101/2021.10.04.463034. References HHblits: hhtps://doi.org/10.1186/s12859-019-3019-7. References SAdLSA: hhtps://doi.org/10.3389/fbinf.2021.689960.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structural Models of the Rhodopseudomonas palustris Proteome

This dataset contains the structural models for the primary transcripts of the Rhodopseudomonas palustris proteome. For each protein, the five models inferred from AlphaFold 2 are provided. The largest pTM-scoring model for each protein was energy minimized; this minimized structure as well as its AlphaFold pickle output file are also provided. This set of structures represent an alternate source of models for the R. palustris proteome to those available in the AlphaFold Protein Structure Database.

59 BASIC BIOLOGICAL SCIENCES↗