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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space and separate downstream parts map the latent space to predictions of basin class labels and potential energies. Here, the resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Müller Brown model, a 5D three-well model, the alanine dipeptide in vacuum, and an Au(110) surface reconstruction unit reaction. It enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified and data-efficient framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Advanced manned launch system comparisons

Studies of Advanced Manned Launch Systems (AMLS) at the NASA Langley Research Center are examining all-rocket and air-breathing/rocket options for the next-generation U.S. manned space transportation system. Under review are vehicle concepts that have a goal of reliable, safe, cost-effective manned access to space beyond the year 2000. Technology levels, system complexities, and operations approaches are shown to be factors which significantly affect comparisons of the various concepts. Low life-cycle cost and low cost per flight are considered to be major discriminators in selecting a launch system to satisfy future needs.

Piland, William M.↗
NASA NTRS1994

Molecular Spectroscopy by Ab Initio Methods

Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point where these methods can be used to provide accurate spectroscopic constants for small molecules; this will be illustrated with several examples. We will show how ab initio calculations where used to identify the Hermann infrared system in N2 and two band systems in CO. The identification of all three of these band systems relied on very accurate calculations of quintet states. The analysis of the infrared spectra of cool stars requires knowledge of the intensity of vibrational transitions in SiO for high nu and J levels. While experiment can supply very accurate dipole moments for nu = 0 to 3, this is insufficient to construct a global dipole moment function. We show how theory, combined by the experiment, can be used to generate the line intensities up to nu = 40 and J = 250. The spectroscopy of transition metal containing systems is very difficult for both theory and experiment. We will discuss the identification of the ground state of Ti2 and the spectroscopy of AlCu as examples of how theory can contribute to the understanding of these complex systems.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2004

Optimal Sensor Allocation for Fault Detection and Isolation

Automatic fault diagnostic schemes rely on various types of sensors (e.g., temperature, pressure, vibration, etc) to measure the system parameters. Efficacy of a diagnostic scheme is largely dependent on the amount and quality of information available from these sensors. The reliability of sensors, as well as the weight, volume, power, and cost constraints, often makes it impractical to monitor a large number of system parameters. An optimized sensor allocation that maximizes the fault diagnosibility, subject to specified weight, volume, power, and cost constraints is required. Use of optimal sensor allocation strategies during the design phase can ensure better diagnostics at a reduced cost for a system incorporating a high degree of built-in testing. In this paper, we propose an approach that employs multiple fault diagnosis (MFD) and optimization techniques for optimal sensor placement for fault detection and isolation (FDI) in complex systems. Keywords: sensor allocation, multiple fault diagnosis, Lagrangian relaxation, approximate belief revision, multidimensional knapsack problem.

Azam, Mohammad↗
NASA NTRS2009

Data Mining and Complex Problems: Case Study in Composite Materials

Data mining is defined as the discovery of useful, possibly unexpected, patterns and relationships in data using statistical and non-statistical techniques in order to develop schemes for decision and policy making. Data mining can be used to discover the sources and causes of problems in complex systems. In addition, data mining can support simulation strategies by finding the different constants and parameters to be used in the development of simulation models. This paper introduces a framework for data mining and its application to complex problems. To further explain some of the concepts outlined in this paper, the potential application to the NASA Shuttle Reinforced Carbon-Carbon structures and genetic programming is used as an illustration.

Rabelo, Luis↗
NASA NTRS2015

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The development of the Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large complex systems engineering challenge being addressed in part by focusing on the specific subsystems handling of off-nominal mission and fault tolerance. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML), the Mission and Fault Management (M&FM) algorithms are crafted and vetted in specialized Integrated Development Teams composed of multiple development disciplines. NASA also has formed an M&FM team for addressing fault management early in the development lifecycle. This team has developed a dedicated Vehicle Management End-to-End Testbed (VMET) that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. The flexibility of VMET enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the algorithms utilizing actual subsystem models. The intent is to validate the algorithms and substantiate them with performance baselines for each of the vehicle subsystems in an independent platform exterior to flight software test processes. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test processes. Risk reduction is addressed by working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and detection and responses that can be tested in VMET and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM. The plan for VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗
NASA NTRS2017

Digital Model-Based Engineering: Expectations, Prerequisites, and Challenges of Infusion

Digital model-based engineering (DMbE) is the use of digital artifacts, digital environments, and digital tools in the performance of engineering functions. DMbE is intended to allow an organization to progress from documentation-based engineering methods to digital methods that may provide greater flexibility, agility, and efficiency. The term 'DMbE' was developed as part of an effort by the Model-Based Systems Engineering (MBSE) Infusion Task team to identify what government organizations might expect in the course of moving to or infusing MBSE into their organizations. The Task team was established by the Interagency Working Group on Engineering Complex Systems, an informal collaboration among government systems engineering organizations. This Technical Memorandum (TM) discusses the work of the MBSE Infusion Task team to date. The Task team identified prerequisites, expectations, initial challenges, and recommendations for areas of study to pursue, as well as examples of efforts already in progress. The team identified the following five expectations associated with DMbE infusion, discussed further in this TM: (1) Informed decision making through increased transparency, and greater insight. (2) Enhanced communication. (3) Increased understanding for greater flexibility/adaptability in design. (4) Increased confidence that the capability will perform as expected. (5) Increased efficiency. The team identified the following seven challenges an organization might encounter when looking to infuse DMbE: (1) Assessing value added to the organization. Not all DMbE practices will be applicable to every situation in every organization, and not all implementations will have positive results. (2) Overcoming organizational and cultural hurdles. (3) Adopting contractual practices and technical data management. (4) Redefining configuration management. The DMbE environment changes the range of configuration information to be managed to include performance and design models, database objects, as well as more traditional book-form objects and formats. (5) Developing information technology (IT) infrastructure. Approaches to implementing critical, enabling IT infrastructure capabilities must be flexible, reconfigurable, and updatable. (6) Ensuring security of the single source of truth (7) Potential overreliance on quantitative data over qualitative data. Executable/ computational models and simulations generally incorporate and generate quantitative vice qualitative data. The Task team also developed several recommendations for government, academia, and industry, as discussed in this TM. The Task team recommends continuing beyond this initial work to further develop the means of implementing DMbE and to look for opportunities to collaborate and share best practices.

Hale, J. P.↗
DOE OSTI2021

CCE and Resilience Strategies

Consequence-driven Cyber-informed Engineering (CCE) is a methodology focused on securing the nation’s critical infrastructure systems. Developed at Idaho National Laboratory, CCE starts with the assumption that if a critical infrastructure system is targeted by a skilled and determined adversary, the targeted network can and will be penetrated. This think like the adversary approach provides critical infrastructure owners, operators, vendors and manufacturers with a disciplined methodology to: evaluate complex systems; determine what must be fully safeguarded; and apply proven engineering strategies to isolate and protect an industry’s most critical assets.

42 ENGINEERING↗
DOE OSTI2025

A multidimensional approach to quantum state tomography of photoelectron wavepackets

There is a growing interest in reconstructing the density matrix of photoelectron wavepackets, in particular in complex systems where decoherence can be introduced either by a partial measurement of the system or through coupling with a stochastic environment. To this end, several methods to reconstruct the density matrix, quantum state tomography protocols, have been developed and tested on photoelectrons ejected from noble gases following absorption of extreme ultraviolet (XUV) photons from attosecond pulses. It remains a challenge to obtain model-free, single scan protocols that can reconstruct the density matrix with high fidelities. Current methods require extensive measurements or involve complex fitting of the signal. Efficient single-scan reconstructions would be of great help to increase the number of systems that can be studied. We propose a new and more efficient protocol that is able to reconstruct the continuous variable density matrix of a photoelectron in a single time delay scan. It is based on measuring the coherences of a photoelectron created by absorption of an XUV pulse using a broadband infrared (IR) probe that is scanned in time and a narrowband IR reference that is temporally fixed to the XUV pulse. We illustrate its performance for a Fano resonance in He as well as mixed states in Ar arising from spin-orbit splitting. We show that the protocol results in excellent fidelities and near-perfect estimation of the purity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2024

Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry

Many important chemical processes involve reactivity and dynamics in complex solutions. Gaining a fundamental understanding of these reaction mechanisms is a challenging goal that requires advanced computational and experimental approaches. However, important techniques such as molecular simulation have limitations in terms of scales of time, length, and system complexity. Furthermore, among the currently available solvation models, there are very few designed to describe the interaction between the molecular scale and the mesoscale. To help address this challenge, here, we establish a novel hybrid approach that couples first-principles plane-wave density functional theory with classical density functional theory (cDFT). In this approach, a region of interest described by ab initio molecular dynamics (AIMD) interacts with the surrounding medium described using cDFT to arrive at a self-consistent ground state. cDFT is a robust but efficient mesoscopic approach to accurate thermodynamics of bulk electrolyte solutions over a wide concentration range (up to 2M concentrations). Benchmarking against commonly used continuum models of solvation, such as SMD, as well as experiments, demonstrates that our hybrid AIMD–cDFT method is able to produce reasonable solvation energies for a variety of molecules and ions. With this model, we also examined the solvent effects on a prototype S N 2 reaction of the nucleophilic attack of a chloride ion on methyl chloride in the solution. The resulting reaction pathway profile and the solution phase barrier agree well with experiment, showing that our AIMD/cDFT hybrid approach can provide insight into the specific role of the solvent on the reaction coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Natural frequencies of an orbiting space station

The technique of modal synthesis is applied to find the natural frequencies of space stations. The station is modeled as an assemblage of rigid modules, joined by massless elastic constraints, and flexible modules characterized by deformation functions. The equations of motion are derived and system mass and stiffness matrices derived. The method is applied to the Skylab orbiting space station. The frequencies of the lowest 65 modes are given and selected mode shapes illustrated. The technique is feasible for analysis of a complex system and suitable for response studies including damping and attitude control system effects.

Bernstein, E. L.↗
NASA NTRS1973

Conical scan impact study. Volume 1: General central data processing facility

The impact of a conical scan versus a linear scan multispectral scanner (MSS) instrument was studied in terms of: (1) design modifications required in framing and continuous image recording devices; and (2) changes in configurations of an all-digital precision image processor. A baseline system was defined to provide the framework for comparison, and included pertinent spacecraft parameters, a conical MSS, a linear MSS, an image recording system, and an all-digital precision processor. Lateral offset pointing of the sensors over a range of plus or minus 20 deg was considered. The study addressed the conical scan impact on geometric, radiometric, and aperture correction of MSS data in terms of hardware and software considerations, system complexity, quality of corrections, throughput, and cost of implementation. It was concluded that: (1) if the MSS data are to be only film recorded, then there is only a nomial concial scan impact on the ground data processing system; and (2) if digital data are to be provided to users on computer compatible tapes in rectilinear format, then there is a significant conical scan impact on the ground data processing system.

Ebert, D. H.↗
NASA NTRS2004

Coordination in Large Collectives

Finding the subset of a set of imperfect devices (e.g., nano or micro devices) that results in the best aggregate device is a challenging problem. It is an abstraction of what will likely be a major difficulty in designing and controlling systems of nano or micro-scale components, particularly when a large fraction of those components may be unreliable. Rather than approaching this as a passive search problem, we transform the problem into one of coordination in a complex system by imbuing each device with simple decision making ability. In doing so we face the challenge of determining what each component should attempt to do so that the collective behavior solves the overall problem. Furthermore, in this padicular instance, we face problems of scaling (number of components in the thousands to tens of thousands), observability (components have limited sensing capabilities), and reliability (the components are faulty). We present an approach based on deriving component goals that are aligned with the overall system goal (e.g., forming best aggregate device), and can be computed using information readily (e.g., locally) available to the components. Then, each component in such a collective uses a simple reinforcement learning algorithm to selfishly pursue its own goals. Because those goals are derived in a principled manner, there is no need to use external mechanisms to force collaboration or coordination among the components to ensure that the system reaches a globally desirable solution. The results show that not only this approach provides improvements of over an order of magnitude over both traditional search methods and traditional multi-agent methods, but that the gains increase with the size of the system. This latter result makes this method ideal for domains where the number of components is currently in the thousands and will reach millions in the near future.

Tumer, Kagan↗
NASA NTRS2015

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The engineering development of the new Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these spacecraft systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex system engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in specialized Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model based algorithms and their development lifecycle from inception through Flight Software certification are an important focus of this development effort to further insure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. NASA formed a dedicated M&FM team for addressing fault management early in the development lifecycle for the SLS initiative. As part of the development of the M&FM capabilities, this team has developed a dedicated testbed that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. Additionally, the team has developed processes for implementing and validating these algorithms for concept validation and risk reduction for the SLS program. The flexibility of the Vehicle Management End-to-end Testbed (VMET) enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS. The intent of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software development infrastructure and its related testing entities. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test cases into flight software compounded with potential human errors throughout the development lifecycle. Risk reduction is addressed by the M&FM analysis group working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses that can be tested in VMET to ensure that failures can be detected, and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes.

Trevino, Luis↗
NASA NTRS1999

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

Bozzolo, Guillermo↗
DOE OSTI2021

Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may lead to physically unreasonable potential energy surfaces. On the other hand, lifting these constraints leads to the so-called broken symmetry solutions that usually provide better energetics, at the cost of losing information about good quantum numbers that describe the state of the system. This behavior has previously been extensively studied in the context of bond dissociation. Here, this paper studies the behavior of different classes of HF spin polarized solutions (restricted, unrestricted, and generalized) in the context of ionization by strong static electric fields. We find that, for simple two electron systems, unrestricted Hartree-Fock (UHF) is able to provide a qualitatively good description of states involved during the ionization process (neutral, singly ionized, and doubly ionized states), whereas RHF fails to describe the singly ionized state. For more complex systems, even though UHF is able to capture some of the expected characteristics of the ionized states, it is constrained to a single M s (diabatic) manifold in the energy surface as a function of field intensity. In this case, a better qualitative picture can be painted by using generalized Hartree-Fock as it is able to explore different spin manifolds and follow the lowest solution due to lack of collinearity constraints on the spin quantization axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗