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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Molecular dynamics of the early stages of high-temperature corrosion

In this work, we performed molecular dynamics simulations of the high-temperature oxidation of metal alloys composed of Al, Cr, and Fe and compared their behavior with that of pure Fe. The metal alloy elements (Al and Cr) segregated to the surface during oxidation, producing a lower stress gradient at the metal/environment interface compared to pure Fe. We have found that the lowered stress gradients produced in the alloy material appear to play a key role in the development of corrosion. Interfaces with lower stress gradients have reduced rates of H 2 O adsorption, especially for the ferritic (bcc) alloys. The diffusivity of oxygen and hydrogen drops more rapidly for the interfaces with reduced stress gradients. The stress gradient is also diminished when the gas pressure is increased, indicating that the Fe-Cr-Al alloy system is more resistant to oxidation than pure Fe at higher pressures. Therefore, we conclude that the lower stress gradients at the alloy/environment interface reduce the stress concentration and can slow down the rate of the initial oxide scale growth. We also compared bcc and fcc alloys with pure Fe based on our three evaluation criteria (peak stress, stress gradient, and summation of stress in the oxide scale). We found that the alloys have lower values under the three criteria compared to pure Fe. The bcc alloy has the best score under a water rich environment and the fcc alloy is proven to be better for peak stress and summation of stress in the oxide scale under an oxygen rich environment. For surface segregation to occur, we find that a minimum content of Al or Cr in the near-surface region must be achieved. We also learned that the role of Al is more important than that of Cr in terms of corrosion resistant behavior at relatively higher temperatures for the Fe-Cr-Al ternary alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Acquisition and production of skilled behavior in dynamic decision-making tasks

Ongoing research investigating perceptual and contextual influences on skilled human performance in dynamic decision making environments is discussed. The research is motivated by two general classes of findings in recent decision making research. First, many studies suggest that the concrete context in which a task is presented has strong influences on the psychological processes used to perform the task and on subsequent performance. Second, studies of skilled behavior in a wide variety of task environments typically implicate the perceptual system as an important contributor to decision-making performance, either in its role as a mediator between the current decision context and stored knowledge, or as a mechanism capable of directly initiating activity through the development of a 'trained eye.' Both contextual and perceptual influences place limits on the ability of traditional utility-theoretic accounts of decision-making to guide display design, as variance in behavior due to contextual factors or the development of a perceptual skill is left unexplained. The author outlines a framework in which to view questions of perceptual and contextual influences on behavior and describe an experimental task and analysis technique which will be used to diagnose the possible role of perception in skilled decision making performance.

Kirlik, Alex↗
DOE OSTI2023

QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have benefited multiple disciplines, including chemistry, biology, and physics. However, for the accurate interpretation of the corresponding multi-dimensional spectra, there is a need for precise quantum dynamical simulations based on model Hamiltonians. In this article, we present the initial release of our code, QuDPy (Quantum Dynamics in Python), which provides a robust numerical platform for performing quantum dynamics simulations based on model systems, including open quantum systems. Furthermore, a distinguishing feature of our approach is the ability to specify various high-order optical response pathways in the form of double-sided Feynman diagrams through a straightforward input syntax. This syntax outlines the time-ordering of ket-sided or bra-sided optical interactions acting on the time-evolving density matrix of the system. We utilize the quantum dynamics capabilities of QuTip to simulate the spectral response of complex systems, allowing us to compute virtually any $n$-th order optical response of the model system. To illustrate the utility of our approach, we provide a series of example calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Probing C–I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy

The UV photochemistry of small heteroaromatic molecules serves as a testbed for understanding fundamental photo-induced chemical transformations in moderately complex compounds, including isomerization, ring-opening, and molecular dissociation. Here, a combined experimental-theoretical study of 268 nm UV light-induced dynamics in 2-iodothiophene (C 4 H 3 IS) is performed. The dynamics are experimentally monitored with a femtosecond extreme ultraviolet (XUV) probe that measures iodine N-edge 4d core-to-valence transitions. Experiments are complemented by density functional theory calculations of both the pump-pulse induced valence excitations and the XUV probe-induced core-to-valence transitions. Possible intramolecular relaxation dynamics are investigated by ab initio molecular dynamics simulations. Furthermore, gradual absorption changes up to ~0.5 to 1 ps after excitation are observed for both the parent molecular species and emerging iodine fragments, with the latter appearing with a characteristic rise time of 160 ± 30 fs. Comparison of spectral intensities and energies with the calculations identifies an iodine dissociation pathway initiated by a predominant π → π* excitation. In contrast, initial excitation to a nearby n ⟂ → σ* state appears unlikely based on a significantly smaller oscillator strength and the absence of any corresponding XUV absorption signatures. Excitation to the π → π* state is followed by contraction of the C–I bond, enabling a nonadiabatic transition to a dissociative π→σ C-I * state. For the subsequent fragmentation, a relatively narrow bond-length region along the C–I stretch coordinate between 230 and 280 pm is identified, where the transition between the parent molecule and the thienyl radical + iodine atom products becomes prominent in the XUV spectrum due to rapid localization of two singly occupied molecular orbitals on the two fragments.

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

Predictive Evaluations of Oxygen-Rich Hydrocarbon Combustion Gas-Centered Swirl Coaxial Injectors using a Flamelet-Based 3-D CFD Simulation Approach

NASA Marshall Space Flight Center (MSFC) has embarked upon a joint project with the Air Force to improve the state-of-the-art of space application combustion device design and operational understanding. One goal of the project is to design, build and hot-fire test a 40,000 pound-thrust Oxygen/Rocket Propellant-2 (RP-2) Oxygen-Rich staged engine at MSFC. The overall project goals afford the opportunity to test multiple different injector designs and experimentally evaluate the any effect on the engine performance and combustion dynamics. To maximize the available test resources and benefits, pre-test, combusting flow, Computational Fluid Dynamics (CFD) analysis was performed on the individual injectors to guide the design. The results of the CFD analysis were used to design the injectors for specific, targeted fluid dynamic features and the analysis results also provided some predictive input for acoustic and thermal analysis of the main Thrust Chamber Assembly (TCA). MSFC has developed and demonstrated the ability to utilize a computationally efficient, flamelet-based combustion model to guide the pre-test design of single-element Gas Centered Swirl Coaxial (GCSC) injectors. Previous, Oxygen/RP-2 simulation models utilizing the Loci-STREAM flow solver, were validated using single injector test data from the EC-1 Air Force test facility. The simulation effort herein is an extension of the validated, CFD driven, single-injector design approach applied to single injectors which will be part of a larger engine array. Time-accurate, Three-Dimensional, CFD simulations were performed for five different classes of injector geometries. Simulations were performed to guide the design of the injector to achieve a variety of intended performance goals. For example, two GCSC injectors were designed to achieve stable hydrodynamic behavior of the propellant circuits while providing the largest thermal margin possible within the design envelope. While another injector was designed to purposefully create a hydrodynamic instability in the fuel supply circuit as predicted by the CFD analysis. Future multi-injector analysis and testing will indicate what if any changes occur in the predicted behavior for the single-element injector when the same injector geometry is placed in a multi-element array.

Richardson, Brian R.↗
NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗
DOE OSTI2022

The HUNTER Dynamic Human Reliability Analysis Tool: Coupling an External Plant Code

The Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER) is a framework to support dynamic human reliability analysis (HRA) with the aim to develop standalone software to perform the dynamic HRA calculations. Within the HRA, human actions in nuclear power plants (NPPs) are predicated by plant states, and human actions influence the plant. In other words, plant operations are necessarily recursive, and it becomes challenging to model complex human-plant interactions. Consequently, we have linked two software simulations that complement those shortcomings. RELAP5-3D—the Reactor Excursion and Leak Analysis Program (RELAP; Aumiller, Tomlinson, and Bauer 2001) is the foundational thermal-hydraulic software used to model nuclear systems. Using RELAP5-3D, we have simulated the plant operations proceeding according to procedures developed to address emergent situations in NPPs. Plant operations include various actions such as the operator checking plant parameters, as well as actions that are continuously performed over time until a specific parameter reaches certain criteria. That means that HUNTER and RELAP5-3D exchange information with each other and should be carried out simultaneously over time. To simulate plant operations, which represent the actual operator checks of plant parameters and corresponding manual control actions, changes in plant status are identified through simulation and performed according to the criteria and order of the procedure. Thus, the goal of coupling HUNTER with RELAP5-3D is to facilitate synchronous coupling, where human and plant models provide iterative feedback loops that drive the course of actions. The advantage of coupling with RELAP5-3D to serve as the external environment module in HUNTER is the ability to customize the plant model and streamline for particular model applications. In this paper, we will address the key features of the coupling and the coupling structure built to perform the feedback loops.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1980

Time delays in flight simulator visual displays

It is pointed out that the effects of delays of less than 100 msec in visual displays on pilot dynamic response and system performance are of particular interest at this time because improvements in the latest computer-generated imagery (CGI) systems are expected to reduce CGI displays delays to this range. Attention is given to data which quantify the effects of display delays in the range of 0-100 msec on system stability and performance, and pilot dynamic response for a particular choice of aircraft dynamics, display, controller, and task. The conventional control system design methods are reviewed, the pilot response data presented, and data for long delays, all suggest lead filter compensation of display delay. Pilot-aircraft system crossover frequency information guides compensation filter specification.

Crane, D. F.↗
NASA NTRS1993

Instrumentation and telemetry systems for free-flight drop model testing

This paper presents instrumentation and telemetry system techniques used in free-flight research drop model testing at the NASA Langley Research Center. The free-flight drop model test technique is used to conduct flight dynamics research of high performance aircraft using dynamically scaled models. The free-flight drop model flight testing supplements research using computer analysis and wind tunnel testing. The drop models are scaled to approximately 20 percent of the size of the actual aircraft. This paper presents an introduction to the Free-Flight Drop Model Program which is followed by a description of the current instrumentation and telemetry systems used at the NASA Langley Research Center, Plum Tree Test Site. The paper describes three telemetry downlinks used to acquire the data, video, and radar tracking information from the model. Also described are two telemetry uplinks, one used to fly the model employing a ground-based flight control computer and a second to activate commands for visual tracking and parachute recovery of the model. The paper concludes with a discussion of free-flight drop model instrumentation and telemetry system development currently in progress for future drop model projects at the NASA Langley Research Center.

Hyde, Charles R.↗
NASA NTRS1994

Scientific investigations of atmospheric processes

Research was performed in atmospheric, dynamical, and thermodynamical processes and in other disciplines necessary to accomplish the following tasks: develop procedures for combining generalized radiative transfer codes with dynamic atmospheric model codes; perform diagnostic analysis of atmospheric processes to gain a better understanding of the evolution and development of mesoscale circulation systems and their precipitation structures; and to develop algorithms and software necessary to graphically display diagnostic sets on the MSFC McIDAS and EADS to facilitate scientific study and sensor capability evaluation. Research activities during this reporting period are detailed.

Source record↗
NASA NTRS2006

A Compact 600 GHz Electronically Tunable Vector Measurement System for Submillimeter Wave Imaging

The design of a complete vector measurement system being tested over 560-635 GHz is presented. The topics include: 1) Current State-of-the-Art in Vector Measurements; 2) Submillimeter Active Imaging Requirements; 3) 600 GHz Vector Measurement System; 4) 450 MHz IF Signal; 5) 450 MHz IF signal @ 1 kHz Res. BW; 6) 450 MHz IF Signal Mixed with Shifted 450 MHz Reference Signal; 7) Reference Signal Offset Generator; 8) Cavity Bandpass Filter; 9) Miniature Multistage Helical Filter; 10) X36 450 MHz Multiplier; 11) 600 GHz Test Setup; 12) 600 GHz Transmit Module; 13) 600 GHz Receive Module; 14) Performance Tests: Amplitude Stability & Dynamic Range; 15) Performance Tests: Phase Stability; 16) Stability at Imaging Bandwidths; 17) Phase Measurement Verification; and 18) The Next Step: Imaging.

phase measurements↗
NASA NTRS2005

Encryption for Remote Control via Internet or Intranet

A data-communication protocol has been devised to enable secure, reliable remote control of processes and equipment via a collision-based network, while using minimal bandwidth and computation. The network could be the Internet or an intranet. Control is made secure by use of both a password and a dynamic key, which is sent transparently to a remote user by the controlled computer (that is, the computer, located at the site of the equipment or process to be controlled, that exerts direct control over the process). The protocol functions in the presence of network latency, overcomes errors caused by missed dynamic keys, and defeats attempts by unauthorized remote users to gain control. The protocol is not suitable for real-time control, but is well suited for applications in which control latencies up to about 0.5 second are acceptable. The encryption scheme involves the use of both a dynamic and a private key, without any additional overhead that would degrade performance. The dynamic key is embedded in the equipment- or process-monitor data packets sent out by the controlled computer: in other words, the dynamic key is a subset of the data in each such data packet. The controlled computer maintains a history of the last 3 to 5 data packets for use in decrypting incoming control commands. In addition, the controlled computer records a private key (password) that is given to the remote computer. The encrypted incoming command is permuted by both the dynamic and private key. A person who records the command data in a given packet for hostile purposes cannot use that packet after the public key expires (typically within 3 seconds). Even a person in possession of an unauthorized copy of the command/remote-display software cannot use that software in the absence of the password. The use of a dynamic key embedded in the outgoing data makes the central-processing unit overhead very small. The use of a National Instruments DataSocket(TradeMark) (or equivalent) protocol or the User Datagram Protocol makes it possible to obtain reasonably short response times: Typical response times in event-driven control, using packets sized .300 bytes, are <0.2 second for commands issued from locations anywhere on Earth. The protocol requires that control commands represent absolute values of controlled parameters (e.g., a specified temperature), as distinguished from changes in values of controlled parameters (e.g., a specified increment of temperature). Each command is issued three or more times to ensure delivery in crowded networks. The use of absolute-value commands prevents additional (redundant) commands from causing trouble. Because a remote controlling computer receives "talkback" in the form of data packets from the controlled computer, typically within a time interval < or =1 s, the controlling computer can re-issue a command if network failure has occurred. The controlled computer, the process or equipment that it controls, and any human operator(s) at the site of the controlled equipment or process should be equipped with safety measures to prevent damage to equipment or injury to humans. These features could be a combination of software, external hardware, and intervention by the human operator(s). The protocol is not fail-safe, but by adopting these safety measures as part of the protocol, one makes the protocol a robust means of controlling remote processes and equipment by use of typical office computers via intranets and/or the Internet.

Lineberger, Lewis↗
DOE OSTI2021

Dynamic Probabilistic Risk Assessment Based Response Surface Approach for FLEX and Accident Tolerant Fuels for Medium Break LOCA Spectrum

After the Fukushima Daiichi Accident, the safety features such as accident tolerant fuel (ATF) and diverse and flexible coping strategies (FLEX) for existing nuclear fleets are being investigated by the US Department of Energy under the Light Water Reactor Sustainability Program. This research is being conducted to quantify the risk-benefit of these safety features. Dynamic probabilistic risk assessment (DPRA)-based response-surface approach has been presented to quantify the FLEX and ATF benefits by estimating the risk associated with each option. ATFs with multilayered silicon carbide (SiC), iron-chromium-aluminum, and chromium-coated zirconium cladding were considered in this study. While these ATF candidates perform better than the current zirconium cladding (Zr), they may introduce additional failure modes in some operating conditions. The fuel failure analysis modules (FAMs) were developed to investigate ATF performance. The dynamic risk assessments were performed using RAVEN, a DPRA tool, coupled with RELAP5 and FAMs. A cumulative distribution function-based index provided a mean of comparing the benefits of safety enhancements. For medium break loss of coolant accidents, FLEX operational timing window for each fuel type was estimated. Among these ATF candidates, SiC-type ATF was the most beneficial candidate for an increased safety margin than Zr-based fuel and was found to complement FLEX strategies in terms of risk and coping time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

OpenFerro v0.1.0

OpenFerro is a Python package for on-lattice atomistic dynamics simulation of ferroic materials. OpenFerro is based on JAX, a high-performance linear algebra package supporting auto-differentiation and GPU acceleration. OpenFerro is designed to minimize the effort required to build on-lattice Hamiltonian models, and to perform molecular dynamics (MD) and Landau-Lifshitz-Gilbert simulations. Unlike existing codes, OpenFerro provides a unified interface to model different types of local order parameters.

Xie, Pinchen [Lawrence Berkeley National Laborator↗
NASA NTRS1998

Development and Integration of Control System Models

The computer simulation tool, TREETOPS, has been upgraded and used at NASA/MSFC to model various complicated mechanical systems and to perform their dynamics and control analysis with pointing control systems. A TREETOPS model of Advanced X-ray Astrophysics Facility - Imaging (AXAF-1) dynamics and control system was developed to evaluate the AXAF-I pointing performance for Normal Pointing Mode. An optical model of Shooting Star Experiment (SSE) was also developed and its optical performance analysis was done using the MACOS software.

Kim, Young K.↗
NASA NTRS2002

Sliding-Mode Control Applied for Robust Control of a Highly Unstable Aircraft

An investigation into the application of an observer based sliding mode controller for robust control of a highly unstable aircraft and methods of compensating for actuator dynamics is performed. After a brief overview of some reconfigurable controllers, sliding mode control (SMC) is selected because of its invariance properties and lack of need for parameter identification. SMC is reviewed and issues with parasitic dynamics, which cause system instability, are addressed. Utilizing sliding manifold boundary layers, the nonlinear control is converted to a linear control and sliding manifold design is performed in the frequency domain. An additional feedback form of model reference hedging is employed which is similar to a prefilter and has large benefits to system performance. The effects of inclusion of actuator dynamics into the designed plant is heavily investigated. Multiple Simulink models of the full longitudinal dynamics and wing deflection modes of the forward swept aero elastic vehicle (FSAV) are constructed. Additionally a linear state space models to analyze effects from various system parameters. The FSAV has a pole at +7 rad/sec and is non-minimum phase. The use of 'model actuators' in the feedback path, and varying there design, is heavily investigated for the resulting effects on plant robustness and tolerance to actuator failure. The use of redundant actuators is also explored and improved robustness is shown. All models are simulated with severe failure and excellent tracking, and task dependent handling qualities, and low pilot induced oscillation tendency is shown.

Vetter, Travis Kenneth↗
DOE OSTI2024

IRIS: Exploring Performance Scaling of the Intelligent Runtime System and its Dynamic Scheduling Policies

High-Performance Computing is becoming increasingly heterogeneous, relying on a diverse mix of hardware to achieve good performance. Paradoxically, current drivers and frameworks for these devices typically require separate languages and implementations for each vendor. Furthermore, there are few tools and little support to schedule codes between these devices in a truly heterogeneous manner-partly because of this fragmentation between vendors and the languages each supports. To overcome both limitations, the Intelligent Runtime System (IRIS) was developed. It allows a common task abstraction to automatically be shared among contemporary vendors and is run from a single host-side API. At runtime, IRIS queries the host system and registers which frameworks and drivers are available, these determine which kernels can be used by the scheduler-CPUs via OpenMP, Nvidia GPUs (CUDA), AMD GPUs (HIP), and Intel and Xilinx FPGAs with OpenCL. IRIS enables tasks to be scheduled to any heterogeneous device and resolves to the appropriate kernel binary at runtimeit only uses the devices supported by the system on which it is run. IRIS supports single-task and graph-based expressions of dependencies of tasks. Additionally, IRIS features a range of dynamic scheduling policies, allowing complex chains of tasks and interactions to be executed, relieving the programmer/user from considering the system to assign tasks to devices optimally. This paper presents the peak performance attainable by IRIS over a range of systems-each with different numbers and types of accelerator devices, it highlights the flexibility of IRIS since these devices are truly heterogeneous, relying on different backends (drivers, frameworks, and languages) which historically required unique implementations to utilize them. We then use this peak performance as a baseline to compare increasingly complex chains of tasks (with increasingly complex task dependencies) and evaluate how IRIS copes. Finally, we consider the performance of different IRIS scheduling policies on this range of task graphs.

Johnston, Beau↗