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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 OSTI2026

Firmware Tampering Detection in Heavy-Duty Vehicles through J1939 CAN Analysis

Modern heavy-duty vehicles rely on complex networks of Electronic Control Units (ECUs) that communicate using the J1939 protocol. While this system makes it easier to update and configure vehicle components, it also opens the door to serious cybersecurity risks if not properly secured. This work investigates the potential for firmware tampering through the J1939 communication protocol, which enables ECU configuration and reprogramming over the Controller Area Network (CAN) bus. By monitoring CAN traffic during legitimate maintenance operations and reverse-engineering OEM diagnostic software, we identified common and proprietary J1939 message identifiers, authentication patterns, and vulnerabilities within Unified Diagnostic Services (UDS). These findings demonstrate that inadequate authentication mechanisms can allow malicious actors to alter ECU firmware or disable safety functions, posing severe operational and safety risks. Our analysis contributes to the development of vehicle intrusion detection systems capable of recognizing abnormal reprogramming activity and future firmware fingerprinting methods to verify software integrity across ECUs. This work highlights the importance of standardizing secure firmware authentication across manufacturers to strengthen cyber resilience in heavy-duty vehicle systems.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2002

XTE Observations of Intermediate Polars: RXTE TOO Observations of Supernovae

Two intermediate polar cataclysmic variables, PQ Gem and AO Psc, were observed jointly with the Rossi X-ray Timing Explorer (RXTE) and ground-based photometry. The analysis of intermediate polars (IPs) is complex because these objects exhibit light curves that behave differently as a function of energy and that behave differently when phased on the orbital or on the spin periods. The presence of two periods in one system is essentially equivalent to analyzing two different X-ray sources. A preliminary analysis of the PQ Gem data was carried out and presented at the Annapolis Workshop on Magnetic Cataclysmic Variables. The final analysis of the data were held up by problems with the background estimation. The RXTE PCA team has released a new version of the background estimator. The PQ Gem must be reanalyzed using the new background. We have also installed a spectral model that calculates the expected emission from an accretion column. That model is undergoing final testing before we apply it to the data.

Schlegel, E.↗
DOE OSTI2021

Mechanical coupling in the nitrogenase complex

The enzyme nitrogenase reduces dinitrogen to ammonia utilizing electrons, protons, and energy obtained from the hydrolysis of ATP. Mo-dependent nitrogenase is a symmetric dimer, with each half comprising an ATP-dependent reductase, termed the Fe Protein, and a catalytic protein, known as the MoFe protein, which hosts the electron transfer P-cluster and the active-site metal cofactor (FeMo-co). A series of synchronized events for the electron transfer have been characterized experimentally, in which electron delivery is coupled to nucleotide hydrolysis and regulated by an intricate allosteric network. We report a graph theory analysis of the mechanical coupling in the nitrogenase complex as a key step to understanding the dynamics of allosteric regulation of nitrogen reduction. This analysis shows that regions near the active sites undergo large-scale, large-amplitude correlated motions that enable communications within each half and between the two halves of the complex. Computational predictions of mechanically regions were validated against an analysis of the solution phase dynamics of the nitrogenase complex via hydrogen-deuterium exchange. These regions include the P-loops and the switch regions in the Fe proteins, the loop containing the residue β-188Ser adjacent to the P-cluster in the MoFe protein, and the residues near the protein-protein interface. In particular, it is found that: (i) within each Fe protein, the switch regions I and II are coupled to the [4Fe-4S] cluster; (ii) within each half of the complex, the switch regions I and II are coupled to the loop containing β-188Ser; (iii) between the two halves of the complex, the regions near the nucleotide binding pockets of the two Fe proteins (in particular the P-loops, located over 130 Å apart) are also mechanically coupled. Notably, we found that residues next to the P-cluster (in particular the loop containing β-188Ser) are important for communication between the two halves.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Joint linkage and association mapping of complex traits in shrub willow (Salix purpurea L.)

Abstract Background and Aims Increasing energy demands and the necessity to reduce greenhouse gas emissions are key motivating factors driving the development of lignocellulosic crops as an alternative to non-renewable energy sources. The effects of global climate change will require a better understanding of the genetic basis of complex adaptive traits to breed more resilient bioenergy feedstocks, like willow (Salix spp.). Shrub willow is a sustainable and dedicated bioenergy crop, bred to be fast-growing and high-yielding on marginal land without competing with food crops. In a rapidly changing climate, genomic advances will be vital for the sustained improvement of willow and other non-model bioenergy crops. Here, joint genetic mapping was used to exploit genetic variation garnered from both recent and historical recombination events in S. purpurea. Methods A panel of North American naturalized S. purpurea accessions and full-sib F2S. purpurea population were genotyped and phenotyped for a suite of morphological, physiological, pest and disease resistance, and wood chemical composition traits, collected from multi-environment and multi-year replicated field trials. Controlling for population stratification and kinship in the association panel and spatial variation in the F2, a comprehensive mixed model analysis was used to dissect the complex genetic architecture and plasticity of these important traits. Key Results Individually, genome-wide association (GWAS) models differed in terms of power, but the combined approach, which corrects for yearly and environmental co-factors across datasets, improved the overall detection and resolution of associated loci. Although there were few significant GWAS hits located within support intervals of QTL for corresponding traits in the F2, many large-effect QTL were identified, as well as QTL hotspots. Conclusions This study provides the first comparison of linkage analysis and linkage disequilibrium mapping approaches in Salix, and highlights the complementarity and limits of these two methods for elucidating the genetic architecture of complex bioenergy-related traits of a woody perennial breeding programme.

Plant Sciences↗
NASA NTRS2013

Applications of Automation Methods for Nonlinear Fracture Test Analysis

Using automated and standardized computer tools to calculate the pertinent test result values has several advantages such as: 1. allowing high-fidelity solutions to complex nonlinear phenomena that would be impractical to express in written equation form, 2. eliminating errors associated with the interpretation and programing of analysis procedures from the text of test standards, 3. lessening the need for expertise in the areas of solid mechanics, fracture mechanics, numerical methods, and/or finite element modeling, to achieve sound results, 4. and providing one computer tool and/or one set of solutions for all users for a more "standardized" answer. In summary, this approach allows a non-expert with rudimentary training to get the best practical solution based on the latest understanding with minimum difficulty.Other existing ASTM standards that cover complicated phenomena use standard computer programs: 1. ASTM C1340/C1340M-10- Standard Practice for Estimation of Heat Gain or Loss Through Ceilings Under Attics Containing Radiant Barriers by Use of a Computer Program 2. ASTM F 2815 - Standard Practice for Chemical Permeation through Protective Clothing Materials: Testing Data Analysis by Use of a Computer Program 3. ASTM E2807 - Standard Specification for 3D Imaging Data Exchange, Version 1.0 The verification, validation, and round-robin processes required of a computer tool closely parallel the methods that are used to ensure the solution validity for equations included in test standard. The use of automated analysis tools allows the creation and practical implementation of advanced fracture mechanics test standards that capture the physics of a nonlinear fracture mechanics problem without adding undue burden or expense to the user. The presented approach forms a bridge between the equation-based fracture testing standards of today and the next generation of standards solving complex problems through analysis automation.

Allen, Phillip A.↗
DOE OSTI2021

Visual Modeling for Complex System Valuation: Implementation Guidance

Within the Transactive Systems Program (TSP) at Pacific Northwest National Laboratory (PNNL) the need to incorporate a valuation analysis design early within the research process of transactive energy systems led to development of a valuation methodology. This methodology allows the modeling of economic exchanges within a complex system and supports the evaluation of individual stakeholder economic outcomes in addition to systemwide costs and benefits. The use of visual modeling practices enables the research team to reach common understanding and agreement on the analysis design within the complex system. While this methodology was developed for the valuation of transactive energy systems, it can be applied to any complex system where a granular economic analysis is desired. It allows for the inclusion of equity analyses and ties individual activities and microeconomic outcomes with the systemwide macroeconomic impacts. This document serves as implementation guidance for analysts planning to deploy the methodology within a research study. The appendixes provide specific guidance on how this methodology is deployed within the TSP at PNNL for analysts seeking guidance for deployment within that context.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Two-Coordinate Coinage Metal Complexes as Solar Photosensitizers

Generating a sustainable fuel from sunlight plays an important role in meeting the energy demands of the modern age. Herein we report two-coordinate carbene-metal-amide (cMa, M = Cu(I) and Au(I)) complexes can be used as sensitizers to promote the light driven reduction of water to hydrogen. The cMa complexes studied here absorb visible photons (ε vis > 10 3 M -1 cm -1 ), maintain long excited state lifetimes (τ ~ 0.2-1 μs) and perform stable photo-induced charge transfer to a target substrate with high photoreducing potential (E +/* up to 2.33 V vs. Fc +/o based on a Rehm-Weller analysis). We pair these coinage metal complexes with a cobalt-glyoxime electrocatalyst to photocatalytically generate hydrogen and compare the performance of the copper- and gold-based cMa complexes. We also find that these two-coordinate complexes presented can perform photo-driven hydrogen production from water without the addition of the cobalt-glyoxime electrocatalyst. In this “catalyst free” system the cMa sensitizer partially decomposes to give metal nanoparticles that catalyze water reduction. Furthermore, this work identifies two-coordinate coinage metal complexes as promising abundant metal, solar fuels photosensitizers that offer exceptional tunability and photoredox properties.

14 SOLAR ENERGY↗
DOE OSTI2021

DeepComplex: A Web Server of Predicting Protein Complex Structures by Deep Learning Inter-chain Contact Prediction and Distance-Based Modelling

Proteins interact to form complexes. Predicting the quaternary structure of protein complexes is useful for protein function analysis, protein engineering, and drug design. However, few user-friendly tools leveraging the latest deep learning technology for inter-chain contact prediction and the distance-based modelling to predict protein quaternary structures are available. To address this gap, we develop DeepComplex, a web server for predicting structures of dimeric protein complexes. It uses deep learning to predict inter-chain contacts in a homodimer or heterodimer. The predicted contacts are then used to construct a quaternary structure of the dimer by the distance-based modelling, which can be interactively viewed and analysed. The web server is freely accessible and requires no registration. It can be easily used by providing a job name and an email address along with the tertiary structure for one chain of a homodimer or two chains of a heterodimer. The output webpage provides the multiple sequence alignment, predicted inter-chain residue-residue contact map, and predicted quaternary structure of the dimer.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1998

Formal Aspects of Human-Automation Interaction

While new versions of automated control systems such as flight guidance systems are introduced at a rapid pace, it is widely recognized that user interaction with these machines is increasingly problematic. One cause for this difficulty that is commonly cited in the literature, is the discrepancy between the machine's behavior and the operator's (e.g., pilot) expectations. This paper discusses a formal approach to the analysis of operator's interaction with complex automated control systems. We focus attention on the issue of interface correctness; that is, on the question whether the display provides adequate information about the machine's configurations (states, modes, and associated parameters) and transitions, so as to enable the operator to successfully perform the specified set of tasks. To perform the analysis several assumptions are made: (1) A complete formal model of the machine's behavior is available (e.g., as a state transition system, or as a hybrid-machine); (2) A specification of operator's tasks is available and can be formally described (e.g., the reliable and predictable transition between activities involved in executing a climb to a new altitude); (3) The pilot is well trained and has a correct 'mental' model of the machine's response-map. By 'comparing' the machine's model with the set of operator's tasks we formally (i.e., mathematically) evaluate two questions: 1) does the machine's output interface (display) enable the operator to determine, unambiguously, what the current configuration (e.g., mode) of the machine is, and 2) does the display enable the operator to determine, unambiguously, what the next configuration of the machine will be, in response to a specified interaction by the operator (e.g., engaging a mode or changing a parameter such as a speed or target altitude). This paper describes a methodology for conducting such an evaluation using examples from automated flight control systems of modem 'glass cockpit' jetliners. Taxonomy of the different types of discrepancies that lead to pilot inability to resolve the current and next configuration of the machine is suggested. Data from incident reports involving 'mode confusion' is used to corroborate these discrepancies. Finally, means for compensating, either by augmenting the display and/or the operator's 'mental model' are briefly mentioned.

Degani, Asaf↗
DOE OSTI2026

Frontiers in divalent $f$-block chemistry

Divalent f-block chemistry has undergone rapid expansion in recent years, driven by advances in the stabilization of low-valent lanthanide and actinide complexes. Although f-elements were historically accessed in the +3 or higher oxidation states, the isolation of +2 species has revealed unusual spectroscopic signatures, distinct bonding motifs, and multiple accessible electronic configurations that influence their chemical and physical properties. These developments have generated opportunities in areas including quantum information science, molecular magnetism, catalysis, and luminescence. Computational chemistry has played a pivotal role in interpreting the electronic structure and reactivity of these systems. However, accurately modeling divalent f-block complexes remains challenging because of strong electronic correlation, multiconfigurational character, and the presence of close-in-energy competing electronic states. As experimental capabilities and theoretical methodologies continue to advance, a comprehensive assessment of divalent chemistry is both timely and needed. In this Review, we integrate experimental and theoretical perspectives to provide a systematic analysis of divalent lanthanide and actinide complexes across the f-block series. We critically assess the role of ligands in determining competing ground-state configurations (f n d 1 vs. f n+1 ) resulting in their distinct spectroscopic, magnetic, and bonding properties. Finally, we discuss emerging strategies for predictive modeling and rational design of low-valent f-block molecular systems, with potential applications ranging from dinitrogen reduction to quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Conformational communication mediates the reset step in t6A biosynthesis

Abstract The universally conserved N6-threonylcarbamoyladenosine (t6A) modification of tRNA is essential for translational fidelity. In bacteria, t6A biosynthesis starts with the TsaC/TsaC2-catalyzed synthesis of the intermediate threonylcarbamoyl adenylate (TC–AMP), followed by transfer of the threonylcarbamoyl (TC) moiety to adenine-37 of tRNA by the TC-transfer complex comprised of TsaB, TsaD and TsaE subunits and possessing an ATPase activity required for multi-turnover of the t6A cycle. We report a 2.5-Å crystal structure of the T. maritima TC-transfer complex (TmTsaB2D2E2) bound to Mg2+-ATP in the ATPase site, and substrate analog carboxy-AMP in the TC-transfer site. Site directed mutagenesis results show that residues in the conserved Switch I and Switch II motifs of TsaE mediate the ATP hydrolysis-driven reactivation/reset step of the t6A cycle. Further, SAXS analysis of the TmTsaB2D2-tRNA complex in solution reveals bound tRNA lodged in the TsaE binding cavity, confirming our previous biochemical data. Based on the crystal structure and molecular docking of TC–AMP and adenine-37 in the TC-transfer site, we propose a model for the mechanism of TC transfer by this universal biosynthetic system.

Luthra, Amit↗
DOE OSTI2023

Machine-learning-assisted automation of single-crystal neutron diffraction

Neutron scattering is a powerful but expensive technique to study materials and discover new matter. Advanced detector technology has significantly improved the efficiency of neutron experiments, increasing the complexity of neutron data reduction and analysis. Machine learning (ML) brings new directions for neutron diffraction data reduction and experiment operation. Here, this work presents an ML-assisted data reduction and analysis method for precise recognition of Bragg peaks and the corresponding regions of interest; it can then automatically screen and align a measured crystal using the recognized peaks, and subsequently plan and optimize the data collection with user-provided information and uncertainty quantification values of detected peaks. This method shows robust performance in different complex sample environments and enables automated single-crystal neutron diffraction.

47 OTHER INSTRUMENTATION↗
NASA NTRS2002

Human performance cognitive-behavioral modeling: a benefit for occupational safety

Human Performance Modeling (HPM) is a computer-aided job analysis software methodology used to generate predictions of complex human-automation integration and system flow patterns with the goal of improving operator and system safety. The use of HPM tools has recently been increasing due to reductions in computational cost, augmentations in the tools' fidelity, and usefulness in the generated output. An examination of an Air Man-machine Integration Design and Analysis System (Air MIDAS) model evaluating complex human-automation integration currently underway at NASA Ames Research Center will highlight the importance to occupational safety of considering both cognitive and physical aspects of performance when researching human error.

Occupational Health↗
DOE OSTI2021

Understanding Complex Magnetic Spin Textures with Simulation-Assisted Lorentz Transmission Electron Microscopy

There is an increased interest in topologically nontrivial magnetic spin textures such as skyrmions and chiral domain-wall solitons, both from a point of fundamental physics understanding as well as potential technological interest in low-power memory applications. In order to control their behavior, it is necessary to understand their complex spin texture at the nanoscale. Lorentz transmission electron microscopy (LTEM) is a suitable technique for studying these systems due to its high spatial resolution and capability to simultaneously characterize magnetic texture and microstructure. In this work, we present the application of PyLorentz, an open-source software suite that we have developed, for quantitative image analysis of Neel-type skyrmions in thin-film heterostructures. PyLorentz enhances LTEM capabilities by enabling reconstruction of magnetic induction maps from experimental images, as well as simulating LTEM images using micromagnetic simulation data. We demonstrate this for simulated Neel skyrmions as well as experimental data from [Pt/Co/W] multilayer heterostructures. Finally, we also show how simulation-assisted LTEM analysis is crucial for understanding these complex magnetic spin textures, in which the reconstructed magnetic induction map (seen in the LTEM images) differs significantly from the magnetization configuration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

BlueCRAB Domain Overlapping Coupling: Theory & Verification

Coupling low- and high-fidelity codes is a useful way to model complex engineering systems. Thanks to the high-fidelity code, complex phenomena can be resolved in areas of the system where this is required, yet the efficiency of the lower-fidelity code is still retained in modeling the rest of the system. This document details the theory and implementation of coupling two different thermal-hydraulic codes: the system thermal-hydraulics (STH) code System Analysis Module (SAM) and the coarse-mesh computational fluid dynamics (CFD) code Pronghorn. Both applications are included in the Comprehensive Reactor Analysis Bundle (BlueCRAB) code suite and are based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. The domain overlapping (DO) coupling approach was adopted, as it offers proven advantages over more conventional domain decomposition methods. In the DO coupling, SAM provides Pronghorn with boundary conditions that depend on the system-level simulation of the entire plant. In return, the overlapping coupled SAM components–termed “surrogate components”–receive friction factors and source terms computed online based on the Pronghorn simulation. The framework is designed to be generic and enable coupling regardless of geometry and the number of inlet/outlet boundaries in the DO coupled domain. The developed method leads to consistent pressure drops, enthalpies, and scalar concentrations when comparing the coupled SAM and Pronghorn simulations. This document presents the DO coupling approach, along with two verification and two demonstration cases. The proposed problems explore different physical aspects relevant to nuclear reactor analysis, including buoyancy-driven flows, complex flow patterns, and multiple inlets and outlets. Periodically, new versions of this “BlueCRAB Domain Overlapping Coupling: Theory & Verification” report will be issued to reflect future developments and verification tests.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Understanding nanoscale structural distortions in Pb(Zr 0.2 Ti 0.8 )O 3 by utilizing X-ray nanodiffraction and clustering algorithm analysis

Hard X-ray nanodiffraction provides a unique nondestructive technique to quantify local strain and structural inhomogeneities at nanometer length scales. However, sample mosaicity and phase separation can result in a complex diffraction pattern that can make it challenging to quantify nanoscale structural distortions. In this work, a k-means clustering algorithm was utilized to identify local maxima of intensity by partitioning diffraction data in a three-dimensional feature space of detector coordinates and intensity. This technique has been applied to X-ray nanodiffraction measurements of a patterned ferroelectric PbZr 0.2 Ti 0.8 O 3 sample. The analysis reveals the presence of two phases in the sample with different lattice parameters. A highly heterogeneous distribution of lattice parameters with a variation of 0.02 Å was also observed within one ferroelectric domain. This approach provides a nanoscale survey of subtle structural distortions as well as phase separation in ferroelectric domains in a patterned sample.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Effect of including variable gas properties and entrained particles in the flow analysis of the ASRM nozzle

The objective of this study is to determine the effect of using constant gas properties for the analysis of the Advanced Solid Rocket Motor (ASRM) nozzle and to gain more understanding concerning those types of analysis which might require this additional complexity. Kinetics data for viscosity, thermal conductivity, specific heat, and specific heat ratio are extracted from the Solid Propellant Rocket Motor Performance Prediction Computer Program (SPP) and tabulated as a function of temperature. These tables are added to the Aerovisc computational fluid dynamics (CFD) code in place of the constant gas property values. The results of a CFD analysis of the ASRM 48 inch motor with constant gas properties will be compared with an analysis which uses variable gas properties. Mach number, surface pressure, and torque plots are presented. A full scale ASRM analysis using SPP with and without particle flow is presented.

Clayton, Curtis D.↗
NASA NTRS1997

The ASSIST: Bringing Information and Software Together for Scientists

The ASSIST was developed as a step toward overcoming the problems faced by researchers when trying to utilize complex and often conflicting astronomical data analysis systems. It implements a uniform graphical interface to analysis systems, documentation, data, and organizational memory. It is layered on top of the Answer Garden Substrate (AGS), a system specially designed to facilitate the collection and dissemination of organizational memory. Under the AISRP program, we further developed the ASSIST to make it even easier for researchers to overcome the difficulties of accessing software and information in a complex computer environment.

Mandel, Eric↗