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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 397 records · Page 22

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NASA NTRS2026

Benchmarking Bayesian Optimization Frameworks and Acquisition Strategies for Materials Discovery and Autonomous Laboratories

Bayesian optimization (BO) can accelerate materials discovery by guiding expensive experiments toward the most promising processing conditions. We systematically compare five BO surrogate and framework combinations (Gaussian processes in Ax, Gaussian processes and Monte-Carlo neural networks in BayBE, random forests in Lolopy, and tree-structured Parzen (TPE) estimators in Hyperopt) on three benchmarks that mimic common materials design tasks (a discrete solid-electrolyte composition space, a hybrid discrete/continuous laminate-composite design problem solved with micromechanics modeling, and the continuous Ishigami analytic function which is a standard optimization benchmark). Each BO surrogate is paired with posterior mean, probability of improvement, and expected improvement acquisition functions and run for 100 trials from randomized initial samples with uniform random search providing a control. Across five random seeds per setting, BayBE’s Gaussian-process surrogate with expected improvement consistently reached ≥95 % of the known optimum in the fewest evaluations, while Lolopy’s random forest matched or exceeded GP performance on purely categorical or mixed spaces at a higher computational cost. Posterior mean alone often stagnated at local optima, underscoring the need for exploration, whereas probability and expected improvement balanced exploration and exploitation leading to better optimization in fewer trials. Execution times ranged from milliseconds for TPE to minutes for neural-network and random-forest surrogates. These results establish baseline expectations for BO in automated materials laboratories and highlight expected improvement with Gaussian processes as a reliable first choice, with random forests offering a strong alternative when categorical variables dominate. The benchmark suite and code are released to facilitate future surrogate, acquisition, and constraint-handling research in data-driven materials optimization.

Bayesian optimization↗

DOE OSTI2026

The Myth of Fungible FTE: A Quantitative Assessment of Matrixed Resource Allocation

Matrix organizations allow scientific facilities to share specialized personnel across projects, operations, maintenance, and strategic initiatives. Nominal staffing allocations, however, may not capture the schedule consequences of fragmented individual commitments, limited access to specialist groups, and intermittent availability of key decision makers. We developed a stochas- tic, daily-time-step simulation of a hypothetical medium-sized accelerator-facility project com- prising sequential phases and parallel tasks. Each task requires role-specific work measured in FTE-days. Ordinary personnel may be unavailable because they contribute concurrently to other institutional activities, while designated key roles have independently specified daily un- availability probabilities. An organization-wide priority factor scales the number of people from each functional group who can effectively contribute to the project. It is interpreted as a composite proxy for project access and workforce fragmentation across competing commit- ments. We examined project completion time as a function of this factor and Project Lead unavailability using 100 Monte Carlo runs per condition. Increasing priority factor from 0.1 to 1.0 reduced median completion time from 1708.5 days (interquartile range 1681.5–1735.25) to 390 days (interquartile range 379–399). At priority factor = 0.1, increasing Project Lead unavailability from 0.5 to 0.9 increased median completion time from 1713.5 days (interquartile range 1691–1733.25) to 4,417 days (interquartile range 4271.75–4550.5). The model quantifies the commonly expected sensitivity of project schedules to fragmented resource commitments and limited coordination availability. Within this model, the results also indicate a possible threshold regime in which small increases in workforce availability yield only modest sched- ule improvements until sufficient capacity becomes accessible, after which project performance improves sharply. With further validation and calibration, this quantitative framework could support resource-allocation decisions during initial project planning and subsequent schedule rebaselining.

Bai, Mei [SLAC National Accelerator Laboratory (SL↗

DOE OSTI2022

Enhanced descriptor identification and mechanism understanding for catalytic activity using a data-driven framework: revealing the importance of interactions between elementary steps

We report accurate identification of descriptors for catalytic activities has long been essential to the in-depth understanding of catalysis and recently to set the basis for catalyst screening. However, commonly used methods suffer from low accuracy in predictability. This study reports an enhanced approach to accurately identify the descriptors from a kinetic dataset using a machine learning (ML) surrogate model. CO hydrogenation to methanol over Cu-based catalysts was taken as a case study. Our model captures not only the contribution from individual elementary steps but also the interaction between relevant steps within a reaction network, which was found to be essential for high accuracy. As a result, six effective descriptors are identified, which are accurate enough to ensure the trained gradient boosted regression (GBR) model for good prediction of the methanol turnover frequency (TOF) over metal (M)-doped Cu(111) model surfaces (M = Au, Cu, Pd, Pt, Ni). More importantly, going beyond the purely mathematical ML model, the catalytic role of each identified descriptor can be revealed by using model-agnostic interpretation tools, which enhances the insight into the promoting effect of alloying. The trained GBR model outperforms the conventional derivative-based methods in terms of both the predictability and the mechanism understanding. It opens alternative possibilities toward accurate descriptor-based rational catalyst optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A bi-level data-driven framework for fault-detection and diagnosis of HVAC systems

Long-term operation of heating, ventilation, and air conditioning (HVAC) systems will eventually lead to a range of HVAC system failures, resulting in excessive energy consumption and maintenance costs. Here, to avoid HVAC malfunctioning, fault detection diagnostic (FDD) is utilized as a common practice. Machine learning methods have lately received considerable interest for FDD analysis of HVAC systems due to their high detection accuracy. Meanwhile, HVAC malfunctions are regarded as rare occurrences, hence normal operating data samples are much more accessible than data samples in faulty and malfunctioning conditions. The dominating frequency of normal operation in HVAC datasets has also led to heavily biased classification algorithms within the literature. Moreover, the focus of previous literature has been on increasing the accuracy of the models which leads to a high number of false positives (misleading alarms) in the system. In order to enhance the performance of diagnostic procedures and fill the mentioned gaps, this study proposes a novel data-driven framework. A bi-level machine learning framework is developed for diagnosing faults in air handling units (AHUs) and rooftop units (RTUs) based on principal component analysis (PCA), time series anomaly detection, and random forest (RF). It is shown that PCA can reduce the dataset dimension with one principal component accounting for 95% of data variance. Also, the random forest could classify the faults with 89% precision for single-zone AHU, 85% precision for RTU, and 79% for multi-zone AHU. By proposing this framework, three persistent challenges are addressed: (I) minimizing false positives; (II) accounting for data imbalance; and (III) normal condition monitoring of equipment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Phenomenology of TMD parton distributions in Drell-Yan and 𝑍 0 boson production in a hadron structure oriented approach

We present a first practical implementation of a recently proposed hadron structure oriented (HSO) approach to transverse momentum dependent (TMD) phenomenology applied to Drell-Yan-like processes, including lepton pair production at moderate 𝑄 2 and 𝑍 0 boson production. We compare and contrast general features of our methodology with other common practices and emphasize aspects that we view as improvements. Separately, we discuss the importance of treatments that preserve various theoretical properties of the nonperturbative parts of TMD parametrizations for future applications that have the extraction of hadron structure as a primary goal. These include the HSO’s preservation of a basic TMD parton-model-like framework even while accounting for full TMD factorization and evolution, explicit preservation of the integral relationship between TMD and collinear parton density functions, and the ability to meaningfully compare different theoretical models of nonperturbative TMD parton distributions. In our examples, we show that there is significant sensitivity at moderate 𝑄 2 to both the form of the nonperturbative transverse momentum dependence and the parametrization of collinear parton densities. However, we also find that evolving to 𝑄 2 =𝑀$^2_𝑍$, without fitting, results in a satisfactory postdiction of existing data for 𝑍0 production, nearly independently of the modeling of nonperturbative transverse momentum behavior. We argue that this demonstrates that moderate 𝑄 measurements should be given greater weight than high 𝑄 measurements in extractions of nonperturbative transverse momentum dependence. We also obtain new extractions of the nonperturbative Collins-Soper kernel within the HSO approach. We discuss its features and compare with some earlier extractions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2000

Computational Analysis for Rocket-Based Combined-Cycle Systems During Rocket-Only Operation

A series of Reynolds-averaged Navier-Stokes calculations were employed to study the performance of rocket-based combined-cycle systems operating in an all-rocket mode. This parametric series of calculations were executed within a statistical framework, commonly known as design of experiments. The parametric design space included four geometric and two flowfield variables set at three levels each, for a total of 729 possible combinations. A D-optimal design strategy was selected. It required that only 36 separate computational fluid dynamics (CFD) solutions be performed to develop a full response surface model, which quantified the linear, bilinear, and curvilinear effects of the six experimental variables. The axisymmetric, Reynolds-averaged Navier-Stokes simulations were executed with the NPARC v3.0 code. The response used in the statistical analysis was created from Isp efficiency data integrated from the 36 CFD simulations. The influence of turbulence modeling was analyzed by using both one- and two-equation models. Careful attention was also given to quantify the influence of mesh dependence, iterative convergence, and artificial viscosity upon the resulting statistical model. Thirteen statistically significant effects were observed to have an influence on rocket-based combined-cycle nozzle performance. It was apparent that the free-expansion process, directly downstream of the rocket nozzle, can influence the Isp efficiency. Numerical schlieren images and particle traces have been used to further understand the physical phenomena behind several of the statistically significant results.

Steffen, C. J., Jr.↗

NASA NTRS2011

Achieving Maximum Integration Utilizing Requirements Flow Down

A robust and experienced systems engineering team is essential for a successful program. It is often a challenge to build a core systems engineering team early enough in a program to maximize integration and assure a common path for all supporting teams in a project. Ares I was no exception. During the planning of IVGVT, the team had many challenges including lack of: early identification of stakeholders, team training in NASA s system engineering practices, solid requirements flow down and a top down documentation strategy. The IVGVT team started test planning early in the program before the systems engineering framework had been matured due to an aggressive schedule. Therefore the IVGVT team increased their involvement in the Constellation systems engineering effort. Program level requirements were established that flowed down to IVGVT aligning all stakeholders to a common set of goals. The IVGVT team utilized the APPEL REQ Development Management course providing the team a NASA focused model to follow. The IVGVT team engaged directly with the model verification and validation process to assure that a solid set of requirements drove the need for the test event. The IVGVT team looked at the initial planning state, analyzed the current state and then produced recommendations for the ideal future state of a wide range of systems engineering functions and processes. Based on this analysis, the IVGVT team was able to produce a set of lessons learned and to provide suggestions for future programs or tests to use in their initial planning phase.

Archiable, Wes↗

NASA NTRS2012

Shielded-Twisted-Pair Cable Model for Chafe Fault Detection via Time-Domain Reflectometry

This report details the development, verification, and validation of an innovative physics-based model of electrical signal propagation through shielded-twisted-pair cable, which is commonly found on aircraft and offers an ideal proving ground for detection of small holes in a shield well before catastrophic damage occurs. The accuracy of this model is verified through numerical electromagnetic simulations using a commercially available software tool. The model is shown to be representative of more realistic (analytically intractable) cable configurations as well. A probabilistic framework is developed for validating the model accuracy with reflectometry data obtained from real aircraft-grade cables chafed in the laboratory.

Schuet, Stefan R.↗

NASA NTRS2017

ExEP Yield Modeling Tool and Validation Test Results

EXOSIMS is an open-source simulation tool for parametric modeling of the detection yield and characterization of exoplanets. EXOSIMS has been adopted by the Exoplanet Exploration Programs Standards De nition and Evaluation Team (ExSDET) as a common mechanism for comparison of exoplanet mission concept studies. To ensure trustworthiness of the tool, we developed a validation test plan that leverages the Python-language unit-test framework, utilizes integration tests for selected module interactions, and performs end-to-end cross- validation with other yield tools. This paper presents the test methods and results, with the physics-based tests such as photometry and integration time calculation treated in detail and the functional tests treated summarily. The test case utilized a 4m unobscured telescope with an idealized coronagraph and an exoplanet population from the IPAC radial velocity (RV) exoplanet catalog. The known RV planets were set at quadrature to allow deterministic validation of the calculation of physical parameters, such as working angle, photon counts and integration time. The observing keepout region was tested by generating plots and movies of the targets and the keepout zone over a year. Although the keepout integration test required the interpretation of a user, the test revealed problems in the L2 halo orbit and the parameterization of keepout applied to some solar system bodies, which the development team was able to address. The validation testing of EXOSIMS was performed iteratively with the developers of EXOSIMS and resulted in a more robust, stable, and trustworthy tool that the exoplanet community can use to simulate exoplanet direct-detection missions from probe class, to WFIRST, up to large mission concepts such as HabEx and LUVOIR.

Nunez, Paul↗

NASA NTRS2019

Early Lessons on Combining Lidar and Multi‑baseline SAR Measurements for Forest Structure Characterization

The estimation and monitoring of 3D forest structure at large scales strongly rely on the use of remote sensing techniques. Today, two of them are able to provide 3D forest structure estimates: lidar and synthetic aperture radar (SAR) configurations. The differences in wavelength, imaging geometry, and technical implementation make the measurements pro-vided by the two configurations different and, when it comes to the sensitivity to individual 3D forest structure components, complementary. Accordingly, the potential of combining lidar and SAR measurements toward an improved 3D forest structure estimation has been recognised from the very beginning. However, until today there is no established frame-work for this combination. This paper attempts to review differences, commonalities, and complementarities of lidar and SAR measurements. First, vertical lidar reflectance and SAR reflectivity profiles at different wavelengths are compared in different forest types. Then, current perspectives on their combination for the generation of enhanced structure products are discussed. Two promising frameworks for combining lidar and SAR measurements are reviewed. The first one is a model-based framework where lidar-derived parameters are used to initialize SAR scattering models, and relies on both the validity of the models and on the physical equivalence of the used lidar and SAR parameters. The second one is a structure-based framework based on the ability of lidar and SAR measurements to express physical forest structure by means of appropriate indices. These indices can then be used to establish a link between the two kind of measurements. The review is supported by experimental results achieved using space- and airborne data acquired in recent relevant mission and campaigns.

Matteo Pardini↗

DOE OSTI2022

Dual-scale folding in cutting of commercially pure aluminum alloys

We examine a, hitherto, little-studied and curious machining chip morphology, with tell-tale signs of folding at two different length scales, that is common in cutting of certain ductile and highly strain-hardening metals like soft aluminum alloys, tantalum and niobium. This chip morphology does not appear in the usual catalogues of common chip types. The mechanics of formation of the “dual-scale folded chip” is studied in model material systems of commercially pure aluminum alloys (AA 1100 and AA 8040), that prominently exhibit this chip morphology. The flow, folding and associated plastic instabilities are investigated using micro/macro structure observations of the chip in a plane-strain cutting framework, with high-speed in situ imaging and image analysis of material flow; and force measurements. The smaller-scale folding is shown to develop in the primary deformation zone while the larger-scale folding occurs as the chip traverses the rake face of the tool. The resulting chip is composed of irregularly-spaced large folds, superimposed onto which are the quasi periodic small folds. The representative wavelengths of the two folds differ on average by an order of magnitude, 0.1 mm vs. 2 mm. The observations reveal a direct coupling between the material flow and chip morphology, and how specific attributes of the dual-scale folded chip arise from the flow mechanism. Plastic buckling is found to play a key role in the folding at both length scales. The small-scale folds are characteristic of a sinuous plastic flow mode, while the large-scale folding is characterized by buckling and stick-slip along the tool rake face, triggered by adhesive pinning of the chip to the tool. Important consequences of the dualscale folding are very large cutting forces, and force oscillations of large amplitude, despite the alloys being very soft, only ~ 25 HV. Here, the dual-scale folding is why many of these alloys are classified as “gummy” to machine. Since the dual-scale folded chip is associated with large cutting forces and poor surface quality, there is much to be gained by disrupting this flow type in practical machining applications. Methods for controlling the folding to improve machining performance with the gummy alloys are briefly discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Energy Prediction under Changed Demand Conditions: Robust Machine Learning Models and Input Feature Combinations

Deciding on a suitable algorithm for energy demand prediction in a building is non-trivial and depends on the availability of data. In this paper we compare four machine learning models, commonly found in the literature, in terms of their generalization performance and in terms of how using different sets of input features affects accuracy. This is tested on a data set where consumption patterns differ significantly between training and evaluation because of the Covid-19 pandemic. We provide a hands-on guide and supply a Python framework for building operators to adapt and use in their applications.

Schranz, Thomas↗

NASA NTRS2011

Data Service Provider Cost Estimation Tool

The Data Service Provider Cost Estimation Tool (CET) and Comparables Database (CDB) package provides to NASA s Earth Science Enterprise (ESE) the ability to estimate the full range of year-by-year lifecycle cost estimates for the implementation and operation of data service providers required by ESE to support its science and applications programs. The CET can make estimates dealing with staffing costs, supplies, facility costs, network services, hardware and maintenance, commercial off-the-shelf (COTS) software licenses, software development and sustaining engineering, and the changes in costs that result from changes in workload. Data Service Providers may be stand-alone or embedded in flight projects, field campaigns, research or applications projects, or other activities. The CET and CDB package employs a cost-estimation-by-analogy approach. It is based on a new, general data service provider reference model that provides a framework for construction of a database by describing existing data service providers that are analogs (or comparables) to planned, new ESE data service providers. The CET implements the staff effort and cost estimation algorithms that access the CDB and generates the lifecycle cost estimate for a new data services provider. This data creates a common basis for an ESE proposal evaluator for considering projected data service provider costs.

Fontaine, Kathy↗

NASA NTRSDate not supplied

Combinatorial Auction-Based Strategic Deconfliction of Federated UTM Airspace

Unmanned Aerial Vehicles (UAVs) have become commonly used to perform a wide range of commercial activities such as cinematography and medical supply delivery. Consequently, regulators have become interested in designing UAV Traffic Management systems (UTMs) to coordinate UAV traffic among a collection of UAV operators. One framework which has been recently proposed for a UTM system is a combinatorial auction. In this framework, airspace is modelled as a 4D grid of space-time cells. UAV operators bid on cells which collectively form paths for their UAVs. Ideally, an airspace auction should reveal information about the current price of flight paths to bidders, allowing bidders to identify and bid on a select number of paths instead of placing as many bids as possible in the hopes of stumbling on a cheap path. Revealing too much information, however, can allow bad actors to place bids which are intended not to win but to raise the price that a rival bidder must pay. We address these twin challenges with a new information revelation framework which provides bidders with wide-ranging pricing information while suppressing bad actors. We evaluate our framework on scenarios based on a Japan Aerospace Exploration Agency (JAXA) case study and find that it can scale to thousands of bids.

Christopher J C Leet↗

DOE OSTI2026

Hydrogen Production System Scaling Using a High-Fidelity Simulation-Optimization Framework

Proton exchange membrane (PEM) electrolyzers are widely used for hydrogen production, yet few validated, high-fidelity tools can reliably guide scale-up. Using measured performance from a 50-hour hardware-in-the-loop pilot test, a physics-based, plant-level model of a 1.25 MW PEM electrolyzer and its balance-of-plant (BoP) subsystems is developed and validated. The model couples electrochemistry and thermal/flow submodels and is calibrated against pilot test data via a genetic algorithm (GA) workflow. Validation yields a mean absolute percentage error (APE) of 0.43% for cell voltage and stack power. Two scale-out strategies are then benchmarked under a common 7-day wind-and-photovoltaic (PV) profile: (i) linear duplication of 1.25 MW blocks and (ii) shared-BoP architectures. Sharing BoP between stacks reduces BoP energy by 27% at 10 MW and 34% at 100 MW (vs. linear duplication) and improves system specific energy consumption (SEC) to 52.9 and 52.6 kWh/kg, respectively (from 54.0 kWh/kg with linear duplication). Partial-load studies (25-100% set-point) show that cumulative hydrogen production remains nearly constant down to 50% load because all cases use the same weekly renewable-energy input. Below 50%, the power cap limits how much energy can be used within 168 h, which reduces hydrogen output. The model further indicates that the practical operating optimum lies between 50% and 85% load, where efficiency gains begin to appear without significant loss in hydrogen output. Moreover, the efficiency gains at lower loads are offset by reduced production. The validated framework supports scenario-based engineering trade-off studies for large configurations (10-100 MW) and for operating policies under variable renewables.

08 HYDROGEN↗

NASA NTRS1988

Stability analysis of multiple rigid robot manipulators holding a common rigid object

The authors consider several possible control structures for multiple-arm systems by regarding either joint torques, tip force, or a generalized acceleration of the control input. They emphasize the first case, since a class of relatively model-independent control laws can be generated for both motion and internal force control. The recently developed move/squeeze orthogonal subspace decomposition coupled with the energy Lyapunov function formulation provides a basic analytical framework within which motion and force control are considered as independent problems. Simulation results of two three-link planar arms are included to demonstrate good transient performance for both motion and force that can be attained with the full dynamics control paradigm.

Wen, John T.↗

NASA NTRS2017

Statistical Analysis of CFD Solutions from the 6th AIAA CFD Drag Prediction Workshop

A graphical framework is used for statistical analysis of the results from an extensive N-version test of a collection of Reynolds-averaged Navier-Stokes computational fluid dynamics codes. The solutions were obtained by code developers and users from North America, Europe, Asia, and South America using both common and custom grid sequences as well as multiple turbulence models for the June 2016 6th AIAA CFD Drag Prediction Workshop sponsored by the AIAA Applied Aerodynamics Technical Committee. The aerodynamic configuration for this workshop was the Common Research Model subsonic transport wing-body previously used for both the 4th and 5th Drag Prediction Workshops. This work continues the statistical analysis begun in the earlier workshops and compares the results from the grid convergence study of the most recent workshop with previous workshops.

Statistical analysis↗

NASA NTRS2024

Survey of Methods for Assessing Safety Compliance of sUAS BVLOS Operations

To ensure the safety of small Unmanned Aircraft System (sUAS) Beyond Line of Sight (BVLOS) operations in the National Airspace System (NAS), the FAA offers a guideline on how sUAS operators can demonstrate compliance with FAA rules, including regulations, advisory circulars, policy statements, and acceptable means of compliance (AMOC), using a formal and top-down approach. According to FAA Advisory Circular 23.2010-1, the AMOC refers to “one method, but not the only method, to show compliance with a regulatory requirement.” It is common for regulations to include a performance and safety standard rather than a detailed design or operation requirement, which allows for flexibility in fulfilling the regulatory requirements while still achieving a predetermined level of safety. This technical report explores existing frameworks for sUAS BVLOS safety analysis. It begins by discussing how sUAS BVLOS operations can be strategically deconflicted and then discusses their hazards. The next step is to establish safety assessment methods commonly used by the aviation industry and the FAA, illustrate how these methods can be applied to several safety-critical air traffic systems, and list collision models that the FAA and industry use. This investigation documents the processes for assessing safety risks in sUAS BVLOS operations and will allow sUAS BVLOS operations to be assessed for safety compliance more efficiently.

sUAS BVLOS Operations↗