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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
DOE OSTI2022

Charge-density based evaluation and prediction of stacking fault energies in Ni alloys from DFT and machine learning

A combination of high strength and high ductility has been observed in multi-principal element alloys due to twin formation attributed to low stacking fault energy (SFE). In the pursuit of low SFE alloys, a key bottleneck is the lack of understanding of the composition–SFE correlations that would guide tailoring SFE via alloy composition. Using density functional theory (DFT), we show that dopant radius, which have been postulated as a key descriptor for SFE in dilute alloys, does not fully explain SFE trends across different host metals. Instead, charge density is a much more central descriptor. It allows us to (1) explain contrasting SFE trends in Ni and Cu host metals due to various dopants in dilute concentrations, (2) explain the large SFE variations observed in the literature even within a given alloy composition due to the nearest neighbor environments in “model” concentrated alloys, and (3) develop a machine learning model that can be used to predict SFEs in multi-elemental alloys. Further, this model opens a possibility to use charge density as a descriptor for predicting SFE in alloys.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

The Future of Integrated Performance Modeling in the Crew Health and Performance – Probabilistic Risk Assessment Project

The NASA engineering community utilizes event-driven and fault-tree probabilistic techniques to classify risks in the space environment by taking advantage of the inherent knowledge of complex spaceflight system design and testing to quantify failure risk. In harmonizing the risk of human space flight, answering the question of ‘How do we balance health, performance and resource risks with other engineering risks on long duration space missions?’ remains a deeply challenging and largely qualitative practice. The Human Research Program’s Medical Extensible Dynamic Probabilistic Risk Assessment Tool (MEDPRAT) was a significant step forward in efforts to robustly quantify the risk to crew health for exploration missions. However, there remains a significant gap in the ability to comprehensively assess and characterize risk across the disparate functionalities and capabilities which comprise the Crew Health and Performance (CHP) system. The Crew Health and Performance – Probabilistic Risk Assessment (CHP-PRA) project seeks to characterize CHP risks by expanding beyond the foundation established by its PRA predecessors like IMM and MEDPRAT, that simulate medical risk metrics like loss of crew life and evacuations. One of the new risk measures in the CHP-PRA system is embodied in our Performance Risk Model (PRisM). PRisM provides a novel way of assessing crew performance on mission tasks, using a generalized framework which relates back to NASA-STD-3001. This approach allows PRisM to capture and integrate data from a variety of different domains into a single, unified, reproducible representation of astronaut performance. In this presentation, we discuss the motivation for the CHP-PRA work and give a high level overview of the goals of the project, outline the forward work for PRisM, and discuss collaboration opportunities for the community who might explore if their domain knowledge and data could be represented, integrated, and quantified with these tools, whose outcomes are metrics useful for supporting operational mission planning and decision making.

Lauren McIntyre↗
NASA NTRS2002

Software Construction and Analysis Tools for Future Space Missions

NASA and its international partners will increasingly depend on software-based systems to implement advanced functions for future space missions, such as Martian rovers that autonomously navigate long distances exploring geographic features formed by surface water early in the planet's history. The software-based functions for these missions will need to be robust and highly reliable, raising significant challenges in the context of recent Mars mission failures attributed to software faults. After reviewing these challenges, this paper describes tools that have been developed at NASA Ames that could contribute to meeting these challenges; 1) Program synthesis tools based on automated inference that generate documentation for manual review and annotations for automated certification. 2) Model-checking tools for concurrent object-oriented software that achieve memorability through synergy with program abstraction and static analysis tools.

Lowry, Michael R.↗
NASA NTRSDate not supplied

Model Based Approaches for Fault Detection, Prognostics, Decision Making in Complex Systems

The presentation discusses application of model based approaches to complex systems. The model is composed of physics-derived and empirical equations, integrated with connected networks that are strategically placed within the model to substitute equations that are subject to large uncertainty. Polynomial fit driven by heuristics or empirical observations can be substituted by more flexible networks that can minimize the error between model predictions and observations without being restricted to a predefined functional form. This modeling strategy allows training of networks deep inside the model and unknown parameters in a single learning stage.

Physics Informed↗
NASA NTRS1991

Model-based diagnostics for Space Station Freedom

An innovative approach to fault management was recently demonstrated for the NASA LeRC Space Station Freedom (SSF) power system testbed. This project capitalized on research in model-based reasoning, which uses knowledge of a system's behavior to monitor its health. The fault management system (FMS) can isolate failures online, or in a post analysis mode, and requires no knowledge of failure symptoms to perform its diagnostics. An in-house tool called MARPLE was used to develop and run the FMS. MARPLE's capabilities are similar to those available from commercial expert system shells, although MARPLE is designed to build model-based as opposed to rule-based systems. These capabilities include functions for capturing behavioral knowledge, a reasoning engine that implements a model-based technique known as constraint suspension, and a tool for quickly generating new user interfaces. The prototype produced by applying MARPLE to SSF not only demonstrated that model-based reasoning is a valuable diagnostic approach, but it also suggested several new applications of MARPLE, including an integration and testing aid, and a complement to state estimation.

Fesq, Lorraine M.↗
DOE OSTI2025

Inferring fracture dilation and shear slip from surface deformation utilising trained surrogate models

An important task in energy and CO 2 storage (sequestration) in the subsurface is to verify that the surrounding fractures and faults are not activated, acting as leakage pathways. This is achievable through effective and efficient Measurement, Monitoring and Verification (MMV) plans. In this work, two surrogate models are trained to captures dilation (opening) and shear deformation of fractures, and the associated surface deformation. The trained surrogate model, based on conditional Generative-Adversarial Networks (cGAN) receives fracture apertures from dilational fractures together with fracture slips from shear fractures and predicts the combined surface deformation. An inversion algorithm based on Bayesian framework is proposed to identify the geometry of both types of fractures, as well as volume of dilational fractures and deformation moment induced by shear fractures, all from the measured surface deformation data. The inversion algorithm utilises the Differential Evolution (DE) optimisation technique that has the superior performance in finding the global minimum of cost function. The proposed surrogate-assisted inversion successfully inferred the unknown dip, dip direction and the volume of the dilational fractures as well as the induced deformation moment in shear fractures. The model was further tested for the inversion of a field hydraulic fracturing tilt dataset applying different scenarios with varying unknowns to show the model's performance, as well as incorporating shear deformation for better match with the observed data.

Dilation and shear↗
NASA NTRS2016

Modeling in the State Flow Environment to Support Launch Vehicle Verification Testing for Mission and Fault Management Algorithms in the NASA Space Launch System

Analysis methods and testing processes are essential activities in the engineering development and verification of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS). Central to mission success is reliable verification of the Mission and Fault Management (M&FM) algorithms for the SLS launch vehicle (LV) flight software. This is particularly difficult because M&FM algorithms integrate and operate LV subsystems, which consist of diverse forms of hardware and software themselves, with equally diverse integration from the engineering disciplines of LV subsystems. M&FM operation of SLS requires a changing mix of LV automation. During pre-launch the LV is primarily operated by the Kennedy Space Center (KSC) Ground Systems Development and Operations (GSDO) organization with some LV automation of time-critical functions, and much more autonomous LV operations during ascent that have crucial interactions with the Orion crew capsule, its astronauts, and with mission controllers at the Johnson Space Center. M&FM algorithms must perform all nominal mission commanding via the flight computer to control LV states from pre-launch through disposal and also address failure conditions by initiating autonomous or commanded aborts (crew capsule escape from the failing LV), redundancy management of failing subsystems and components, and safing actions to reduce or prevent threats to ground systems and crew. To address the criticality of the verification testing of these algorithms, the NASA M&FM team has utilized the State Flow environment6 (SFE) with its existing Vehicle Management End-to-End Testbed (VMET) platform which also hosts vendor-supplied physics-based LV subsystem models. The human-derived M&FM algorithms are designed and vetted in Integrated Development Teams composed of design and development disciplines such as Systems Engineering, Flight Software (FSW), Safety and Mission Assurance (S&MA) and major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GN&C), Thrust Vector Control (TVC), liquid engines, and the astronaut crew office. Since the algorithms are realized using model-based engineering (MBE) methods from a hybrid of the Unified Modeling Language (UML) and Systems Modeling Language (SysML), SFE methods are a natural fit to provide an in depth analysis of the interactive behavior of these algorithms with the SLS LV subsystem models. For this, the M&FM algorithms and the SLS LV subsystem models are modeled using constructs provided by Matlab which also enables modeling of the accompanying interfaces providing greater flexibility for integrated testing and analysis, which helps forecast expected behavior in forward VMET integrated testing activities. In VMET, the M&FM algorithms are prototyped and implemented using the same C++ programming language and similar state machine architectural concepts used by the FSW group. Due to the interactive complexity of the algorithms, VMET testing thus far has verified all the individual M&FM subsystem algorithms with select subsystem vendor models but is steadily progressing to assessing the interactive behavior of these algorithms with LV subsystems, as represented by subsystem models. The novel SFE applications has proven to be useful for quick look analysis into early integrated system behavior and assessment of the M&FM algorithms with the modeled LV subsystems. This early MBE analysis generates vital insight into the integrated system behaviors, algorithm sensitivities, design issues, and has aided in the debugging of the M&FM algorithms well before full testing can begin in more expensive, higher fidelity but more arduous environments such as VMET, FSW testing, and the Systems Integration Lab7 (SIL). SFE has exhibited both expected and unexpected behaviors in nominal and off nominal test cases prior to full VMET testing. In many findings, these behavioral characteristics were used to correct the M&FM algorithms, enable better test coverage, and develop more effective test cases for each of the LV subsystems. This has improved the fidelity of testing and planning for the next generation of M&FM algorithms as the SLS program evolves from non-crewed to crewed flight, impacting subsystem configurations and the M&FM algorithms that control them. SFE analysis has improved robustness and reliability of the M&FM algorithms by revealing implementation errors and documentation inconsistencies. It is also improving planning efficiency for future VMET testing of the M&FM algorithms hosted in the LV flight computers, further reducing risk for the SLS launch infrastructure, the SLS LV, and most importantly the crew.

Trevino, Luis↗
NASA NTRS1985

Evaluation of a fault tolerant system for an integrated avionics sensor configuration with TSRV flight data

The performance analysis results of a fault inferring nonlinear detection system (FINDS) using sensor flight data for the NASA ATOPS B-737 aircraft in a Microwave Landing System (MLS) environment is presented. First, a statistical analysis of the flight recorded sensor data was made in order to determine the characteristics of sensor inaccuracies. Next, modifications were made to the detection and decision functions in the FINDS algorithm in order to improve false alarm and failure detection performance under real modelling errors present in the flight data. Finally, the failure detection and false alarm performance of the FINDS algorithm were analyzed by injecting bias failures into fourteen sensor outputs over six repetitive runs of the five minute flight data. In general, the detection speed, failure level estimation, and false alarm performance showed a marked improvement over the previously reported simulation runs. In agreement with earlier results, detection speed was faster for filter measurement sensors soon as MLS than for filter input sensors such as flight control accelerometers.

Caglayan, A. K.↗
NASA NTRSDate not supplied

Trustworthy Autonomy for Gateway Vehicle System Manager

The Vehicle System Manager (VSM) is the highest-level software control system in the Gateway hierarchical Autonomous System Management Architecture. The VSM provides four function categories: Mission Management and Timeline Execution, Resource Management, Fault Management, Vehicle Control and Operation. VSM provides various levels of automation ranging from fully autonomous operations with no flight crew and minimal ground monitoring to advisory automation when Gateway is crewed and has full ground monitoring. Trustworthiness is achieved via verified specification, comprehensive development verification, and real-time verification using assume-guarantee contracts. Development verification includes semantic verification of the data model via peer review and testing and assume-guarantee contracts implemented using the PlusCal/TLA+ environment. VSM also uses runtime assume-guarantee contracts, implemented in R2U2 via a runtime monitor that feeds the necessary telemetry data to R2U2 and which receives and responds to the R2U2 verdict stream. The full lifecycle verification approach and use of assume-guarantee contracts provides increased trustworthiness to VSM. Preliminary results provide encouragement that VSM can be both autonomous and trustworthy.

Assume-guarantee contracts↗
DOE OSTI2020

Semantic Interoperability to Enable Smart, Grid-Interactive Efficient Buildings

Achieving a widespread transition to grid-interactive, efficient buildings (GEBs) depends critically on there being sufficient interoperability among connected building systems. While many critical elements already exist at the technical interoperability level (TCP/IP, BACnet, etc.), a lack of interoperability in the semantic level hinders streamlined integration of interdependent applications. Semantics refers to expressing information about “things” in a way that can be consistently understood by applications. Key components of formalized semantics include identifying what a “thing” is (its “type”), defining general information about that “thing” (its characteristics or properties), and defining the appropriate relationships of that “thing” to other “things” (its function or role in a larger system). Although this might seem initially trivial, the success of smart building applications is highly dependent on maintaining consistent notions of the “things” being self-descriptive. Without semantic interoperability, it is technically difficult, labor-intensive, and cost-prohibitive to enable three key objectives of GEBs: optimizing performance, identifying faults, and delivering grid services. Industry, academia, and standards bodies have invested effort in developing information models to facilitate semantic interoperability, however, they have not been widely adopted across the U.S. commercial building portfolio. This paper will present a pathway to drive semantic interoperability through a three-pronged approach to be led by the DOE Building Technologies Office in partnership with NIST and multiple national laboratories comprising: 1) industry engagement and coordination across existing efforts; 2) a semantic interoperability standard that empowers building owners to identify and require interoperable attributes when procuring equipment and applications; 3) tools to assist in implementation and a test framework that can verify compliance of products with semantic interoperability specifications. This strategic approach is designed to accelerate the timeline for adoption of semantic interoperability standards. The intent is to reduce soft costs associated with implementing advanced controls, fault detection and diagnostics, and other smart building technologies as a necessary step in achieving an energy efficient smart grid future.

semantic interoperability, Semantic modeling, inte↗
DOE OSTI2025

Redefining Design for Remanufacturing: A Practical Methodology for Prioritizing Remanufacturing Design Rules

Products are often discarded when they fail or no longer meet user needs. These outcomes are frequently shaped by early design decisions. While remanufacturing offers a sustainable alternative by restoring products to like‐new condition, its potential is often limited by designs that do not consider remanufacturing from the outset. This research addresses that challenge by introducing a structured Design for Remanufacturing (DfRem) methodology and a CAD‐integrated tool to support real‐time design decisions. The DfRem framework introduces a new primary design function focused on preserving product functionality across its life cycle. It is supported by a fault tree that identifies failure modes that limit remanufacturing potential and a hierarchy of design principles including Prevent, Minimize, Relocate, Restore, and others. Each principle is linked to actionable design rules that help engineers reduce the need for remanufacturing or improve its efficiency when necessary. To operationalize this framework, we developed CAD plugins for Autodesk Inventor and PTC Creo. These tools use a state machine model to present prioritized design rules based on selected failure modes and user input. By embedding DfRem logic directly into widely used CAD environments, the tool enables engineers to make sustainability‐informed decisions without disrupting existing workflows. Furthermore, this approach highlights the critical role of design in enabling circular and resource‐efficient product development, making remanufacturing a more practical and accessible strategy during the early stages of product design.

CAD↗
DOE OSTI2020

Semantic Interoperability to Enable Smart, Grid-Interactive Efficient Buildings

Achieving a widespread transition to grid-interactive, efficient buildings (GEBs) depends critically on there being sufficient interoperability among connected building systems. While many critical elements already exist at the technical interoperability level (TCP/IP, BACnet, etc.), a lack of interoperability in the semantic level hinders streamlined integration of interdependent applications. Semantics refers to expressing information about “things” in a way that can be consistently understood by applications. Key components of formalized semantics include identifying what a “thing” is (its “type”), defining general information about that “thing” (its characteristics or properties), and defining the appropriate relationships of that “thing” to other “things” (its function or role in a larger system). Although this might seem initially trivial, the success of smart building applications is highly dependent on maintaining consistent self-descriptive notions of the “things”. Without semantic interoperability, it is technically difficult, labor-intensive, and cost-prohibitive to enable three key objectives of GEBs: optimizing performance, automatically identifying and diagnosing faults, and delivering grid services. Industry, academia, and standards bodies have invested effort in developing information models to facilitate semantic interoperability, however, they have not been widely adopted across the U.S. commercial building portfolio. This paper will present a pathway to drive semantic interoperability through a three-pronged approach to be led by the DOE Building Technologies Office in partnership with NIST and multiple national laboratories comprising: 1) industry engagement and coordination across existing efforts; 2) a semantic interoperability standard that empowers building owners to identify and require interoperable attributes when procuring equipment and applications; 3) tools to assist in implementation and a test framework to verify compliance of products with semantic interoperability specifications. This approach is designed to accelerate the timeline for adoption of semantic interoperability specifications. The intent is to reduce soft costs associated with implementing advanced controls, fault detection and diagnostics, and other smart building technologies and use cases as a necessary step in achieving an energy efficient smart grid future.

Bergmann, Harry↗
NASA NTRS1998

Algorithms and Libraries

This exploratory study initiated our inquiry into algorithms and applications that would benefit by latency tolerant approach to algorithm building, including the construction of new algorithms where appropriate. In a multithreaded execution, when a processor reaches a point where remote memory access is necessary, the request is sent out on the network and a context--switch occurs to a new thread of computation. This effectively masks a long and unpredictable latency due to remote loads, thereby providing tolerance to remote access latency. We began to develop standards to profile various algorithm and application parameters, such as the degree of parallelism, granularity, precision, instruction set mix, interprocessor communication, latency etc. These tools will continue to develop and evolve as the Information Power Grid environment matures. To provide a richer context for this research, the project also focused on issues of fault-tolerance and computation migration of numerical algorithms and software. During the initial phase we tried to increase our understanding of the bottlenecks in single processor performance. Our work began by developing an approach for the automatic generation and optimization of numerical software for processors with deep memory hierarchies and pipelined functional units. Based on the results we achieved in this study we are planning to study other architectures of interest, including development of cost models, and developing code generators appropriate to these architectures.

Dongarra, Jack↗
DOE OSTI2020

Semantic Interoperability to Enable Smart, Grid-Interactive Efficient Buildings

Achieving a widespread transition to grid-interactive, efficient buildings (GEBs) depends critically on there being sufficient interoperability among connected building systems. While many critical elements already exist at the technical interoperability level (TCP/IP, BACnet, etc.), a lack of interoperability in the semantic level hinders streamlined integration of interdependent applications. Semantics refers to expressing information about “things” in a way that can be consistently understood by applications. Key components of formalized semantics include identifying what a “thing” is (its “type”), defining general information about that “thing” (its characteristics or properties), and defining the appropriate relationships of that “thing” to other “things” (its function or role in a larger system). Although this might seem initially trivial, the success of smart building applications is highly dependent on maintaining consistent self-descriptive notions of the “things”. Without semantic interoperability, it is technically difficult, labor-intensive, and cost-prohibitive to enable three key objectives of GEBs: optimizing performance, automatically identifying and diagnosing faults, and delivering grid services. Industry, academia, and standards bodies have invested effort in developing information models to facilitate semantic interoperability, however, they have not been widely adopted across the U.S. commercial building portfolio. This paper will present a pathway to drive semantic interoperability through a three-pronged approach to be led by the DOE Building Technologies Office in partnership with NIST and multiple national laboratories comprising: 1) industry engagement and coordination across existing efforts; 2) a semantic interoperability standard that empowers building owners to identify and require interoperable attributes when procuring equipment and applications; 3) tools to assist in implementation and a test framework to verify compliance of products with semantic interoperability specifications. This approach is designed to accelerate the timeline for adoption of semantic interoperability specifications. The intent is to reduce soft costs associated with implementing advanced controls, fault detection and diagnostics, and other smart building technologies and use cases as a necessary step in achieving an energy efficient smart grid future.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance

A recent quantum simulation of observables of the kicked Ising model on 127 qubits implemented circuits that exceed the capabilities of exact classical simulation. We show that several approximate classical methods, based on sparse Pauli dynamics and tensor network algorithms, can simulate these observables orders of magnitude faster than the quantum experiment and can also be systematically converged beyond the experimental accuracy. Our most accurate technique combines a mixed Schrödinger and Heisenberg tensor network representation with the Bethe free entropy relation of belief propagation to compute expectation values with an effective wave function–operator sandwich bond dimension >16,000,000, achieving an absolute accuracy, without extrapolation, in the observables of <0.01, which is converged for many practical purposes. We thereby identify inaccuracies in the experimental extrapolations and suggest how future experiments can be implemented to increase the classical hardness.

Science & Technology - Other Topics↗
NASA NTRS1991

Markov reward processes

Numerous applications in the area of computer system analysis can be effectively studied with Markov reward models. These models describe the behavior of the system with a continuous-time Markov chain, where a reward rate is associated with each state. In a reliability/availability model, upstates may have reward rate 1 and down states may have reward rate zero associated with them. In a queueing model, the number of jobs of certain type in a given state may be the reward rate attached to that state. In a combined model of performance and reliability, the reward rate of a state may be the computational capacity, or a related performance measure. Expected steady-state reward rate and expected instantaneous reward rate are clearly useful measures of the Markov reward model. More generally, the distribution of accumulated reward or time-averaged reward over a finite time interval may be determined from the solution of the Markov reward model. This information is of great practical significance in situations where the workload can be well characterized (deterministically, or by continuous functions e.g., distributions). The design process in the development of a computer system is an expensive and long term endeavor. For aerospace applications the reliability of the computer system is essential, as is the ability to complete critical workloads in a well defined real time interval. Consequently, effective modeling of such systems must take into account both performance and reliability. This fact motivates our use of Markov reward models to aid in the development and evaluation of fault tolerant computer systems.

Smith, R. M.↗
NASA NTRS2007

Robustness Analysis of Integrated LPV-FDI Filters and LTI-FTC System for a Transport Aircraft

This paper proposes an analysis framework for robustness analysis of a nonlinear dynamics system that can be represented by a polynomial linear parameter varying (PLPV) system with constant bounded uncertainty. The proposed analysis framework contains three key tools: 1) a function substitution method which can convert a nonlinear system in polynomial form into a PLPV system, 2) a matrix-based linear fractional transformation (LFT) modeling approach, which can convert a PLPV system into an LFT system with the delta block that includes key uncertainty and scheduling parameters, 3) micro-analysis, which is a well known robust analysis tool for linear systems. The proposed analysis framework is applied to evaluating the performance of the LPV-fault detection and isolation (FDI) filters of the closed-loop system of a transport aircraft in the presence of unmodeled actuator dynamics and sensor gain uncertainty. The robustness analysis results are compared with nonlinear time simulations.

Khong, Thuan H.↗