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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Simple, Secure, Internet Delivery of MOOSE-based Applications

Application packaging and distribution are the final steps for delivering software to end-users; both are frequently neglected when creating scientific software. Commercial businesses rely on electronic distribution systems that have rendered disk drives obsolete. Still, national laboratories continue to rely heavily on removable media to distribute and limit access to controlled applications. With increasing concerns of unauthorized copying of sensitive applications, a modern distribution system that utilizes cryptographically secure communication and authentication protocols has been developed. This new distribution system will secure the chain of custody for nuclear software while simultaneously simplifying access to these tools. This report summarizes four primary advancements made toward the secure distribution of Nuclear Energy Advanced Modeling and Simulation (NEAMS)-developed, Multiphysics Object Oriented Simulation Environment (MOOSE)-based applications: application installation, package distribution, automated package building, and distribution of documentation. NEAMS is currently developing more than ten separate applications based on the open-source MOOSE Framework. Distribution of these applications has primarily been accomplished by distributing source code, with end-users compiling the applications themselves. This work created a mechanism where MOOSE applications can be installed in a similar way to any other software. This allows both administrators and end-users simplified access to runnable executables. With this new installation capability, it was then possible to rethink distribution. A new, secure capability for delivering MOOSE-based applications over the internet has been created. This system requires unique cryptographic tokens for authentication, greatly securing the custody chain for software. Once granted access, installation of any NEAMS code can be accomplished with these terminal commands: "conda install ncrc" "ncrc install ncrc-bison." After these two commands (and authenticating) the BISON application will be securely down- loaded from Idaho National Laboratory (INL)’s servers, installed, and ready to use. To enable this new distribution capability to be successful, the open-source Continuous Integration, Verification, Enhancement, and Testing (CIVET) Continuous Integration (CI) capability was augmented to add Continuous Delivery (CD). CD enables the automated building and packaging of MOOSE-based applications as they are modified by development teams, ensuring that our customers can obtain up-to-date versions of the software at any time. The need for instruction on how to use these applications was addressed through modifications to the MOOSE documentation system. The MooseDocs capability, which enables robust documentation of MOOSE-based applications, has been extended to allow both for the installation of documentation and the packaging of documentation with installed applications. Together, these enhancements form the core of a new, secure distribution mechanism for nuclear simulation tools. In concert with the Nuclear Computational Resource Center (NCRC), NEAMS- developed applications will now be straightforward to obtain securely.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Formal Specification and Parametric Verification of the ICAROUS Distributed Merging Protocol for Autonomous Aircraft Systems

ICAROUS is a software architecture that provides highly assured core software modules for building safety-centric autonomous unmanned aircraft applications. One of its core components is the ICAROUS distributed merging (IDM) protocol, which allows for decentralized merging of autonomous aircrafts through a designated intersection. This report presents initial results on formal specification and parametric verification of the IDM protocol. We present the development of a formal, discrete-time specification of the ICAROUS distributed merging protocol in TLA+. The developed TLA+ specification includes an abstracted model of the physical aircraft dynamics, the consensus machinery for leader election and coordination, and the computation of merging schedules. In addition, we present details on a command line tool we developed verimerge, that utilizes the TLC model checker for doing bounded, parametric verification and allows for plotting of these results in 2D parameter spaces. The tool also provides functionality for visualization of concrete protocol behaviors, to aid debugging and understanding. We present preliminary, bounded time verification results for a finite number of aircraft. Limitations of the current techniques and possible future extensions of this work are also discussed.

ICAROUS↗
DOE OSTI2026

Energy-Screened Many-Body Expansion for Protein–Ligand Interactions: Examining Convergence for Metalloenzymes Through Seven–Body Interactions

Fragment-based quantum chemistry is a powerful strategy for calculating protein−ligand interaction energies using quantum chemistry methods. Rigorous convergence often requires hundreds of atoms in the protein binding-site model, especially if that model is constructed using distance-based criteria to select amino acid residues, while three- and four-body calculations exhibit instability related to combinatorial proliferation in the number of subsystem calculations. Here, we report an energy-based screening protocol for the many-body expansion applied to protein−ligand interactions, implemented in the open-source FRAGME∩T code. Using a combination of aggressive screening based on semiempirical quantum chemistry, with an improved graph-theoretical algorithm to eliminate unimportant subsystems, we are able to perform n-body calculations up to n = 7 using density functional theory in triple-ζ basis sets. Distance cutoffs further reduce the cost without compromising accuracy. Rapid and stable convergence of the many-body expansion is obtained by n = 4, for a pair of metalloenzymes in which a divalent ion coordinates directly to the ligand. As compared to previous results that relied solely on distance cutoffs, oscillations in the n-body corrections are reduced or eliminated, although residual errors remain in one case. This work demonstrates that benchmark-quality protein−ligand interaction energies can be systematically converged using a method with excellent parallel efficiency and scalability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Payload Hardware and Experimental Protocol for Testing the Effect of Space Microgravity on the Resistance to Gentamicin of Stationary-Phase Uropathogenic Escherichia Coli and Its Sigma (sup S)-Deficient Mutant

Human immune response is compromised and bacteria can become more antibiotic resistant in space microgravity (MG). We report that under low-shear modeled microgravity (LSMMG) stationary-phase uropathogenic Escherichia coli (UPEC) become more resistant to gentamicin (Gm). UPEC causes urinary tract infections (UTIs), reported to afflict astronauts; Gm is a standard treatment, so these findings could impact astronaut health. Because LSMMG has been shown to differ from MG, we report here preparations to examine UPEC's Gm sensitivity during spaceflight using the E. coli Anti-Microbial Satellite (EcAMSat) on a free flying nanosatellite in low Earth orbit. Within EcAMSats payload, a 48-microwell fluidic card contains and supports study of bacterial cultures at constant temperature; optical absorbance changes in cell suspensions are made at three wavelengths for each microwell and a fluid-delivery system provides growth medium and predefined Gm concentrations. Performance characterization is reported for spaceflight prototypes of this payload system. Using conventional microtiter plates, we show that Alamar Blue (AB) absorbance changes due to cellular metabolism accurately reflect E. coli viability changes: measuring AB absorbance onboard EcAMSat will enable telemetry of spaceflight data to Earth. Laboratory results using payload prototypes are consistent with wellplate and flask findings of differential sensitivity of UPEC and its delta rpoS strain to Gm. Space MG studies using EcAMSat should clarify inconsistencies from previous space experiments on bacterial antibiotic sensitivity. Further, if sigma (sup s) plays the same role in space MG as in LSMMG and Earth gravity, EcAMSat results would facilitate utilizing our previously developed terrestrial UTI countermeasures in astronauts.

Matin, A. C.↗
NASA NTRSDate not supplied

A Survey Protocol to Assess Meaningfulness and Usefulness of Automated Topic Finding in the NASA Aviation Safety Reporting System

Context: The NASA Aviation Safety Reporting System (ASRS) is a voluntary confidential aviation safety reporting system. The ASRS receives reports from pilots, air traffic controllers, flight attendants and other involved in aviation operations. The reports are de-identified and coded by ASRS expert safety analysts and a short descriptive synopsis is written to describe the safety issue. The de-identified reports are then disseminated to the aviation community in a number of ways including entry into an online database, Safety Alert Bulletins and For Your Information Notices, and the CALLBACK newsletter. Key to these publications are the timely processing (de-identification, coding and summarization) of new reports, which is currently done by ASRS expert safety analysts. Thus, we believe topic modelling could decrease effort in ASRS, if topics are comprehensible. Aim: We propose a methodology to evaluate whether automated topic finding using topic modelling provides meaningful and useful topics. Method: We extend the total error survey methodology to evaluate user topic comprehension of machine learning outputs. To accomplish this we performed a literature review to identify existing methods and define a construct for topic comprehension, utilizing existing ASRS synopsis writing practices to more precisely define meaningfulness and usefulness. Results: A survey protocol was created that addresses the limitations of other survey protocols found in the literature review, which we found lacking in rationale and clear protocol definition. Conclusion: The surveying of user understanding in machine learning outputs presents challenges due to the explosion of parameters to control for and the lack of systematic approach presented in the literature. More reproducible work and survey protocols are needed in the literature and our work is one step towards that direction.

topic finding↗
DOE OSTI2023

Polyhexatic and polycrystalline states of skyrmion lattices

We report Monte Carlo studies of lattices of up to 10 5 skyrmions treated as particles with negative core energy and repulsive interaction obtained from a microscopic spin model. Temperature dependence of translational and orientational correlations has been investigated for different experimental protocols and initial conditions. Cooling the skyrmion liquid from a fully disordered high-temperature state results in the formation of a skyrmion polycrystal. A perfect skyrmion lattice prepared at T = 0, on raising temperature undergoes a first-order melting transition into a polyhexatic state that consists of large orientationally ordered domains of fluctuating shape. On the further increasing temperature, these domains decrease in size, leading to a fully disordered liquid of skyrmions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data Structure Alchemy

In an increasingly more data-driven world, the project set out to uncover the first principles of data-structure design, chart the immense design space they form, and build automation that can synthesize an optimal structure, or even a whole storage engine, for any given workload, hardware platform, and cost target. Data structures are at the center of every computational system and are directly responsible for its performance. Two core technical thrusts were defined: 1) Mapping design spaces for key data-centric abstractions (filters, hash functions, storage-engine layouts, neural-network topologies, blockchain protocols, image layouts, etc.). 2) Developing search & synthesis algorithms, initially analytical cost models, later neural-guided bi-level optimisers that navigate sextillions of candidate designs in seconds and materialise the best one as ready‐to-run code. This report distills the key insights, accomplishments, and impact.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Towards Quantum Gravity in the Lab on Quantum Processors

The holographic principle and its realization in the AdS/CFT correspondence led to unexpected connections between general relativity and quantum information. This set the stage for studying aspects of quantum gravity models, which are otherwise difficult to access, in table-top quantum-computational experiments. Recent works have designed a special teleportation protocol that realizes a surprising communication phenomenon most naturally explained by the physics of a traversable wormhole. In this work, we have carried out quantum experiments based on this protocol on state-of-the-art quantum computers. The target quantum processing units (QPUs) included the Quantinuum's trapped-ion System Model H1-1 and five IBM superconducting QPUs of various architectures, with public and premium user access. We report the observed teleportation signals from these QPUs with the best one reaching 80% of theoretical predictions. We outline the experimental challenges we have faced in the course of implementation, as well as the new theoretical insights into quantum dynamics the work has led to. We also developed QGLab – an open-source end-to-end software solution that facilitates conducting the wormhole-inspired teleportation experiments on state-of-the-art and emergent generations of QPUs supported by the Q i s k i t and t k e t SDKs. We consider our study and deliverables as an early practical step towards the realization of more complex experiments for the indirect probing of quantum gravity in the lab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Modeling of the ground-to-SSFMB link networking features using SPW

This report describes the modeling and simulation of the networking features of the ground-to-Space Station Freedom manned base (SSFMB) link using COMDISCO signal processing work-system (SPW). The networking features modeled include the implementation of Consultative Committee for Space Data Systems (CCSDS) protocols in the multiplexing of digitized audio and core data into virtual channel data units (VCDU's) in the control center complex and the demultiplexing of VCDU's in the onboard baseband signal processor. The emphasis of this work has been placed on techniques for modeling the CCSDS networking features using SPW. The objectives for developing the SPW models are to test the suitability of SPW for modeling networking features and to develop SPW simulation models of the control center complex and space station baseband signal processor for use in end-to-end testing of the ground-to-SSFMB S-band single access forward (SSAF) link.

Watson, John C.↗
NASA NTRS2016

A Global Repository for Planet-Sized Experiments and Observations

Working across U.S. federal agencies, international agencies, and multiple worldwide data centers, and spanning seven international network organizations, the Earth System Grid Federation (ESGF) allows users to access, analyze, and visualize data using a globally federated collection of networks, computers, and software. Its architecture employs a system of geographically distributed peer nodes that are independently administered yet united by common federation protocols and application programming interfaces (APIs). The full ESGF infrastructure has now been adopted by multiple Earth science projects and allows access to petabytes of geophysical data, including the Coupled Model Intercomparison Project (CMIP) output used by the Intergovernmental Panel on Climate Change assessment reports. Data served by ESGF not only include model output (i.e., CMIP simulation runs) but also include observational data from satellites and instruments, reanalyses, and generated images. Metadata summarize basic information about the data for fast and easy data discovery.

Earth Systems Grid Federation (ESGFC)↗
DOE OSTI2022

A chemical approach for the specific generation of cysteine sulfinylation

Oxidative modifications of protein cysteines play a crucial role in regulating redox homeostasis, redox signaling, and protein function. One of the modifications involves the oxidation of a cysteine thiol to a sulfinic acid (R-SO 2 H) which has been considered a marker for oxidative stress and an important activator for certain proteins. Here, in this study, we report a protocol for the selective formation of sulfinic acids on cysteine residues in a simple 3-step operation under mild conditions: thiol-blocking, oxidation, and reduction. The specificity and efficiency of the method were demonstrated by using both small molecule substrates and a protein model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Statechart Analysis with Symbolic PathFinder

We report here on our on-going work that addresses the automated analysis and test case generation for software systems modeled using multiple Statechart formalisms. The work is motivated by large programs such as NASA Exploration, that involve multiple systems that interact via safety-critical protocols and are designed with different Statechart variants. To verify these safety-critical systems, we have developed Polyglot, a framework for modeling and analysis of model-based software written using different Statechart formalisms. Polyglot uses a common intermediate representation with customizable Statechart semantics and leverages the analysis and test generation capabilities of the Symbolic PathFinder tool. Polyglot is used as follows: First, the structure of the Statechart model (expressed in Matlab Stateflow or Rational Rhapsody) is translated into a common intermediate representation (IR). The IR is then translated into Java code that represents the structure of the model. The semantics are provided as "pluggable" modules.

Pasareanu, Corina S.↗
DOE OSTI2020

Charged Wellbore Casing Controlled Source Electromagnetics (CWC-CSEM) for Reservoir Imaging and Monitoring (Final report)

This project addresses the needs of the U.S. Department of Energy (DOE) to develop advanced monitoring technologies and protocols to track the fate of subsurface carbon dioxide (CO2) plumes for carbon storage. Specifically, the project seeks to develop and test a unique and novel system of technologies consisting of electromagnetic data acquisition, coupled multiphysics imaging, and reservoir model enhancement to understand the migration and long-term distribution of CO2 in the subsurface. The overarching objective is to develop an integrated approach for long term monitoring of carbon storage. The two main components of the project include the methodology development and the test of the method at a field site. The methodology component consists of 1) developing the field procedure and protocol for collecting time-lapse controlled-source electromagnetic (CSEM) data with source electric current injected into the subsurface through wellbore casings; 2) building of background 3D electrical conductivity utilizing multiple sources of data such as supplemental surface transient EM (TEM) surveys, well-logs, and seismic structural information, for enhancing CSEM signal from reservoir depths; and 3) coupled multiphysics simulations and inversion of CSEM data constrained by production data and by structural information from seismic imaging of the reservoir and overlying formations. The testing component used the field site of Bell Creek Oil Field, which served both as a field laboratory for the method development as well as a test site to evaluate the CSEM signal strengths and the methodology developed in this research project. We have accomplished all the proposed tasks and developed the methodology as planned. These include the procedure for time-lapse CSEM data acquisition, data processing techniques, integration with 3D conductivity model building, fast reservoir simulation for history matching using machine learning, and interpreting CSEM data with coupling to the reservoir modeling. Collectively, the outcome of these tasks form a coherent workflow that can be applied to monitor dedicated carbon storage in saline reservoirs. The testing component evaluated the applicability and limitations of the method, and concluded that the method would be ideal for monitoring dedicated carbon storage sites utilizing saline reservoirs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A novel framework for increasing research transparency: Exploring the connection between diversity and innovation

A split sample/dual method research protocol is demonstrated to increase transparency while reducing the probability of false discovery. We apply the protocol to examine whether diversity in ownership teams increases or decreases the likelihood of a firm reporting a novel innovation using data from the 2018 United States Census Bureau’s Annual Business Survey. Transparency is increased in three ways: 1) all specification testing and identifying potentially productive models is done in an exploratory subsample that 2) preserves the validity of hypothesis test statistics fromde novoestimation in the holdout confirmatory sample with 3) all findings publicly documented in an earlier registered report and in this journal publication. Bayesian estimation procedures that leverage information from the exploratory stage included in the confirmatory stage estimation replace traditional frequentist null hypothesis significance testing. In addition to increasing statistical power by using information from the full sample, Bayesian methods directly estimate a probability distribution for the magnitude of an effect, allowing much richer inference. Estimated magnitudes of diversity along academic discipline, race, ethnicity, and foreign-born status dimensions are positively associated with innovation. A maximally diverse ownership team on these dimensions would be roughly six times more likely to report new-to-market innovation than a homophilic team.

Science & Technology - Other Topics↗
NASA NTRS2009

A Self-Stabilizing Byzantine-Fault-Tolerant Clock Synchronization Protocol

This report presents a rapid Byzantine-fault-tolerant self-stabilizing clock synchronization protocol that is independent of application-specific requirements. It is focused on clock synchronization of a system in the presence of Byzantine faults after the cause of any transient faults has dissipated. A model of this protocol is mechanically verified using the Symbolic Model Verifier (SMV) [SMV] where the entire state space is examined and proven to self-stabilize in the presence of one arbitrary faulty node. Instances of the protocol are proven to tolerate bursts of transient failures and deterministically converge with a linear convergence time with respect to the synchronization period. This protocol does not rely on assumptions about the initial state of the system other than the presence of sufficient number of good nodes. All timing measures of variables are based on the node s local clock, and no central clock or externally generated pulse is used. The Byzantine faulty behavior modeled here is a node with arbitrarily malicious behavior that is allowed to influence other nodes at every clock tick. The only constraint is that the interactions are restricted to defined interfaces.

Malekpour, Mahyar R.↗
DOE OSTI2025

AI Model Benchmarking for Nonproliferation Applications: Steel Thread Benchmarking Task Force Technical Report (Rev. 2)

Steel Thread is a NA-22 venture that seeks to build trustworthy, reliable AI models that can be used in a wide variety of nonproliferation tasks. A key aspect of building these models is developing appropriate benchmarks and evaluation methods, which will enable the venture to identify and adapt models to provide the most value in the nonproliferation domain. Benchmarks must be relevant to key tasks in this domain, such as question answering, information retrieval, document summarization and classification, consensus analysis, and image and data analysis. This report 1) provides an overview of benchmark design, evaluation, and challenges; 2) reviews a variety of open benchmarks, with a focus on language models and tasks; and 3) identifies benchmarks that are most relevant to Steel Thread. This report is intended to serve as a basis for further efforts to classify and evaluate benchmarks and their correlation with success on nonproliferation-specific tasks. The Steel Thread venture has defined benchmarks to be a particular combination of a dataset (or datasets) and a metric (or metrics) conceptualized as representing one or more specific tasks or sets of abilities for a specific modality. It is adopted by a research community as a shared framework for comparing methods.1 It includes 1) Data: Labeled (a designated subset not used for training, which could be all the data), 2) Metric: A way to quantify performance, 3) Task/Ability: What the benchmark is testing, 4) Protocol: A structured and repeatable evaluation process, 5) Baseline/Reference Model: For comparison; could be statistical, rule-based, SME-derived, or another model, and 6) Maintenance Plan: to update with new information over time; important for long-term utility. For further clarity, the definition includes what a benchmark, in this context, is not. It is not a corpus of training data, specific to a model (it is intended to apply to a range of models), a universal evaluation of performance, a guarantee that the ‘top’ model on the leaderboard will be the best fit for every specific use case, an all-encompassing proof of a model’s universal quality, nor is it a one-size-fits-all measure of success. It does not cover every real-world constraint (like operational, ethical, or cost considerations), a systems integration test, or a unit test. This definition was inspired by and resulted from discussions within the Steel Thread Benchmarking Task Force. This group was formed to define what we would mean as a benchmark within Steel Thread but persisted as the need to develop a thorough understanding of the large and expanding existing benchmarking space. This technical report is a result of the group’s divide and conquer approach to exploring this space. The release of benchmarks might not be progressing as quickly as model development, but it is moving very fast, as many benchmarks quickly become saturated, when state-of-the-art models score so close to the benchmark’s ceiling that their results are virtually indistinguishable. At that point, the test no longer differentiates between new systems, so researchers usually stop reporting scores as the benchmark no longer informs about improvements from the next generation of models. In the OpenAI announcement of GPT-5, they reported results on six flagship public benchmarks (AIME 2025, SWE-bench Verified, Aider Polyglot, MMMU, HealthBench Hard, GPQA) but the full system-card covers roughly thirty-five separate evaluations, comprising hundreds of test task items in total. There have been some efforts to summarize benchmarks in specific fields, like for text-to-image generation, but these surveys have had a narrow methodology scope. Therefore, a comprehensive survey of all benchmarks or even all benchmarks that could be relevant to Steel Thread is outside of the scope of this report. We chose some specific benchmarks to investigate in detail.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2012

Moon and Mars Analog Mission Activities for Mauna Kea 2012

Rover-based 2012 Moon and Mars Analog Mission Activities (MMAMA) scientific investigations were recently completed at Mauna Kea, Hawaii. Scientific investigations, scientific input, and science operations constraints were tested in the context of an existing project and protocols for the field activities designed to help NASA achieve the Vision for Space Exploration. Initial science operations were planned based on a model similar to the operations control of the Mars Exploration Rovers (MER). However, evolution of the operations process occurred as the analog mission progressed. We report here on the preliminary sensor data results, an applicable methodology for developing an optimum science input based on productive engineering and science trades discussions and the science operations approach for an investigation into the valley on the upper slopes of Mauna Kea identified as "Apollo Valley".

Graham, Lee D.↗
DOE OSTI2023

Deep learning of electrochemical CO 2 conversion literature reveals research trends and directions

Large-scale and openly available material science databases are mainly composed of computer simulation results rather than experimental data. Some examples include the Materials Project, Open Quantum Materials Database, and Open Catalyst 2022. Unfortunately, building large-scale experimental databases remains challenging due to the difficulties in consolidating locally distributed datasets. In this work, focusing on the catalysis literature of CO 2 reduction reactions (CO 2 RRs), we present a machine learning (ML)-based protocol for selecting highly relevant papers and extracting important experimental data. First, we report a document embedding method (Doc2Vec) for collecting papers of greatest relevance to the specific target domain, which yielded 3154 CO 2 RR-related papers from six publishers. Next, we developed named entity recognition (NER) models to extract twelve entities related to material names (catalyst, electrolyte, etc.) and catalytic performance (Faradaic efficiency, current density, etc.). Further, among several tested models, the MatBERT-based approach achieved the highest accuracy, with an average F1-score of 90.4% and an F1-score of 95.2% in a boundary relaxation evaluation scheme. The accurate and accelerated NER-based data extraction from a large volume of catalysis literature enables temporal trend analyses of the CO 2 RR catalysts, products, and performances, revealing the potentially effective material space in CO 2 RRs. While this work demonstrates the effectiveness of our ML-based text mining methods for specifically CO 2 RR literature, the methods and approach are applicable to and may be used to accelerate the development of other catalytic chemical reactions.

36 MATERIALS SCIENCE↗