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NASA NTRS2010

Observing System Simulation Experiment (OSSE) for the HyspIRI Spectrometer Mission

The OSSE software provides an integrated end-to-end environment to simulate an Earth observing system by iteratively running a distributed modeling workflow based on the HyspIRI Mission, including atmospheric radiative transfer, surface albedo effects, detection, and retrieval for agile exploration of the mission design space. The software enables an Observing System Simulation Experiment (OSSE) and can be used for design trade space exploration of science return for proposed instruments by modeling the whole ground truth, sensing, and retrieval chain and to assess retrieval accuracy for a particular instrument and algorithm design. The OSSE in fra struc ture is extensible to future National Research Council (NRC) Decadal Survey concept missions where integrated modeling can improve the fidelity of coupled science and engineering analyses for systematic analysis and science return studies. This software has a distributed architecture that gives it a distinct advantage over other similar efforts. The workflow modeling components are typically legacy computer programs implemented in a variety of programming languages, including MATLAB, Excel, and FORTRAN. Integration of these diverse components is difficult and time-consuming. In order to hide this complexity, each modeling component is wrapped as a Web Service, and each component is able to pass analysis parameterizations, such as reflectance or radiance spectra, on to the next component downstream in the service workflow chain. In this way, the interface to each modeling component becomes uniform and the entire end-to-end workflow can be run using any existing or custom workflow processing engine. The architecture lets users extend workflows as new modeling components become available, chain together the components using any existing or custom workflow processing engine, and distribute them across any Internet-accessible Web Service endpoints. The workflow components can be hosted on any Internet-accessible machine. This has the advantages that the computations can be distributed to make best use of the available computing resources, and each workflow component can be hosted and maintained by their respective domain experts.

Turmon, Michael J.↗

NASA NTRS2022

Intrinsic Dimensionality as a Metric for the Impact of Mission Design Parameters

High-resolution space-based spectral imaging of the Earth's surface delivers critical information for monitoring changes in the Earth system as well as resource management and utilization. Orbiting spectrometers are built according to multiple design parameters, including ground sampling distance (GSD), spectral resolution, temporal resolution, and signal-to-noise ratio. Different applications drive divergent instrument designs, so optimization for wide-reaching missions is complex. The Surface Biology and Geology component of NASA's Earth System Observatory addresses science questions and meets applications needs across diverse fields, including terrestrial and aquatic ecosystems, natural disasters, and the cryosphere. The algorithms required to generate the geophysical variables from the observed spectral imagery each have their own inherent dependencies and sensitivities, and weighting these objectively is challenging. Here, we introduce intrinsic dimensionality (ID), a measure of information content, as an applications-agnostic, data-driven metric to quantify performance sensitivity to various design parameters. ID is computed through the analysis of the eigenvalues of the image covariance matrix, and can be thought of as the number of significant principal components. This metric is extremely powerful for quantifying the information content in high-dimensional data, such as spectrally resolved radiances and their changes over space and time. We find that the ID decreases for coarser GSD, decreased spectral resolution and range, less frequent acquisitions, and lower signal-to-noise levels. This decrease in information content has implications for all derived products. ID is simple to compute, providing a single quantitative standard to evaluate combinations of design parameters, irrespective of higher-level algorithms, products, applications, or disciplines.

Intrinsic dimensionality↗

NASA NTRS2017

A Virtual Laboratory for Aviation and Airspace Prognostics Research

Integration of Unmanned Aerial Vehicles (UAVs), autonomy, spacecraft, and other aviation technologies, in the airspace is becoming more and more complicated, and will continue to do so in the future. Inclusion of new technology and complexity into the airspace increases the importance and difficulty of safety assurance. Additionally, testing new technologies on complex aviation systems and systems of systems can be challenging, expensive, and at times unsafe when implementing real life scenarios. The application of prognostics to aviation and airspace management may produce new tools and insight into these problems. Prognostic methodology provides an estimate of the health and risks of a component, vehicle, or airspace and knowledge of how that will change over time. That measure is especially useful in safety determination, mission planning, and maintenance scheduling. In our research, we develop a live, distributed, hardware- in-the-loop Prognostics Virtual Laboratory testbed for aviation and airspace prognostics. The developed testbed will be used to validate prediction algorithms for the real-time safety monitoring of the National Airspace System (NAS) and the prediction of unsafe events. In our earlier work1 we discussed the initial Prognostics Virtual Laboratory testbed development work and related results for milestones 1 & 2. This paper describes the design, development, and testing of the integrated tested which are part of milestone 3, along with our next steps for validation of this work. Through a framework consisting of software/hardware modules and associated interface clients, the distributed testbed enables safe, accurate, and inexpensive experimentation and research into airspace and vehicle prognosis that would not have been possible otherwise. The testbed modules can be used cohesively to construct complex and relevant airspace scenarios for research. Four modules are key to this research: the virtual aircraft module which uses the X-Plane simulator and X-PlaneConnect toolbox, the live aircraft module which connects fielded aircraft using onboard cellular communications devices, the hardware in the loop (HITL) module which connects laboratory based bench-top hardware testbeds and the research module which contains diagnostics and prognostics tools for analysis of live air traffic situations and vehicle health conditions. The testbed also features other modules for data recording and playback, information visualization, and air traffic generation. Software reliability, safety, and latency are some of the critical design considerations in development of the testbed.

LVC-DE↗

NASA NTRS2020

Adaptive Stress Testing: Finding Likely Failure Events with Reinforcement Learning

Finding the most likely path to a set of failure states is important to the analysis of safety-critical systems that operate over a sequence of time steps, such as aircraft collision avoidance systems and autonomous cars. In many applications such as autonomous driving, failures cannot be completely eliminated due to the complex stochastic environment in which the system operates.As a result, safety validation is not only concerned about whether a failure can occur, but also discovering which failures are most likely to occur. This article presents adaptive stress testing (AST), a framework for finding the most likely path to a failure event in simulation. We consider a general black box setting for partially observable and continuous-valued systems operating in an environment with stochastic disturbances. We formulate the problem as a Markov decision process and use reinforcement learning to optimize it. The approach is simulation-based and does not require internal knowledge of the system, making it suitable for black-box testing of large systems. We present different formulations depending on whether the state is fully observable or partially observable. In the latter case, we present a modified Monte Carlo tree search algorithm that only requires access to the pseudorandom number generator of the simulator to overcome partial observability. We also present an extension of the framework, called differential adaptive stress testing (DAST), that can find failures that occur in one system but not in another. This type of differential analysis is useful in applications such as regression testing, where we are concerned with finding areas of relative weakness compared to a baseline. We demonstrate the effectiveness of the approach on an aircraft collision avoidance application, where a prototype aircraft collision avoidance system is stress tested to find the most likely scenarios of near mid-air collision.

Verification and Validation↗

DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1985

Optimal cooperative control synthesis of active displays

A technique is developed that is intended to provide a systematic approach to synthesizing display augmentation for optimal manual control in complex, closed-loop tasks. A cooperative control synthesis technique, previously developed to design pilot-optimal control augmentation for the plant, is extended to incorporate the simultaneous design of performance enhancing displays. The technique utilizes an optimal control model of the man in the loop. It is applied to the design of a quickening control law for a display and a simple K/s(2) plant, and then to an F-15 type aircraft in a multi-channel task. Utilizing the closed loop modeling and analysis procedures, the results from the display design algorithm are evaluated and an analytical validation is performed. Experimental validation is recommended for future efforts.

Garg, S.↗

NASA NTRS1987

Optimal cooperative control synthesis of active displays

A technique is developed that is intended to provide a systematic approach to synthesizing display augmentation for optimal manual control in complex, closed-loop tasks. A cooperative control synthesis technique, previously developed to design pilot-optimal control augmentation for the plant, is extended to incorporate the simultaneous design of performance enhancing displays. The technique utilizes an optimal control model of the man in the loop. It is applied to the design of a quickening control law for a display and a simple K/(s squared) plant, and then to an F-15 type aircraft in a multichannel task. Utilizing the closed-loop modeling and analysis procedures, the results from the display design algorithm are evaluated and an analytical validation is performed. Experimental validation is recommended for future efforts.

Gary, Sanjay↗

NASA NTRS2017

The NASA Analogy Software Cost Model: A Web-Based Cost Analysis Tool

This paper provides an overview of the many new features and algorithm updates in the release of the NASA Analogy Software Cost Tool (ASCoT). ASCoT is a web-based tool that provides a suite of estimation tools to support early lifecycle NASA Flight Software analysis. ASCoT employs advanced statistical methods such as Cluster Analysis to provide an analogy based estimate of software delivered lines of code and development effort, a regression based Cost Estimating Relationships (CER) model that estimates cost (dollars), and a COCOMO II based estimate. The ASCoT algorithms are designed to primarily work with system level inputs such as mission type (earth orbiter vs. planetary vs. rover), the number of instruments, and total mission cost. This allows the user to supply a minimal number of mission-level parameters which are better understood early in the life-cycle, rather than a large number of complex inputs.

Hihn, Jairus↗

NASA NTRS2019

Regarding Pilot Usage of Display Technologies for Improving Awareness of Aircraft System States

ed systems and the procedures for ng in complexity. This interacting trend places a larger burden on pilots to manage increasing amounts of information and to understand system interactions. The result is an increase in the likelihood of loss of airplane state awareness (ASA). One way to gain more insight into this issue is through experimentation using objective measures of visual behavior. This study summarizes an analysis of oculometer data obtained during a high-fidelity flight simulation study that included a variety of complex pilot-system interactions that occur in current flight decks, as well as several planned for the next generation air transportation system. The study was comprised of various scenarios designed to induce low and high energy aircraft states coupled with other emulated causal factors in recent accidents. Three different display technologies were evaluated in this recent pilot-in-the-loop study conducted at NASA Langley Research Center. These technologies include a stall recovery guidance algorithm and display concept, an enhanced airspeed control indication of when the automation is no longer actively controlling airspeed, and enhanced synoptic diagrams with corresponding simplified electronic interactive checklists. Multiple data analyses were performed to understand how the 26 participating airline pilots were observing ASA-related information provided during different stag specific events within these stages.

Daniels, Taumi S.↗

NASA NTRS2013

Thermal Analysis of Unusual Local-scale Features on the Surface of Vesta

At 525 km in mean diameter, Vesta is the second-most massive object in the main asteroid belt of our Solar System. At all scales, pyroxene absorptions are the most prominent spectral features on Vesta and overall, Vesta mineralogy indicates a complex magmatic evolution that led to a differentiated crust and mantle [1]. The thermal behavior of areas of unusual albedo seen on the surface at the local scale can be related to physical properties that can provide information about the origin of those materials. Dawn's Visible and Infrared Mapping Spectrometer (VIR) [2] hyperspectral images are routinely used, by means of temperature-retrieval algorithms, to compute surface temperatures along with spectral emissivities. Here we present temperature maps of several local-scale features of Vesta that were observed by Dawn under different illumination conditions and different local solar times.

Tosi, F.↗

DOE OSTI2018

Benchmarking ADMM in Nonconvex NLPs

Here, we study connections between the alternating direction method of multipliers (ADMM), the classical method of multipliers (MM), and progressive hedging (PH). The connections are used to derive benchmark metrics and strategies to monitor and accelerate convergence and to help explain why ADMM and PH are capable of solving complex nonconvex NLPs. Specifically, we observe that ADMM is an inexact version of MM and approaches its performance when multiple coordination steps are performed. In addition, we use the observation that PH is a specialization of ADMM and borrow Lyapunov function and primal-dual feasibility metrics used in ADMM to explain why PH is capable of solving nonconvex NLPs. This analysis also highlights that specialized PH schemes can be derived to tackle a wider range of stochastic programs and even other problem classes. Our exposition is tutorial in nature and seeks to to motivate algorithmic improvements and new decomposition strategies.

42 ENGINEERING↗

DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗

DOE OSTI2020

Seismology in the Cloud: A New Streaming Workflow

Data-intensive research in seismology is experiencing a recent boom, driven in part by large volumes of available data and advances in the growing field of data science. However, there are significant barriers to processing large data volumes, such as long retrieval times from data repositories, complex data management, and limited computational resources. New tools and platforms have reduced the barriers to entry for scientific cluster computing, including the maturation of the commercial cloud as an accessible instrument for research. Here, we build a customized research cluster in the cloud to test a new workflow for large-scale seismic analysis, in which data are processed as a stream (retrieved on-the-fly and acted upon without storing), with data from the Incorporated Research Institutions for Seismology Data Management Center. We use this workflow to deploy a spectral peak detection algorithm over 5.6 TB of compressed continuous seismic data from 2074 stations of the USArray Transportable Array EarthScope network. Using a 50-node cluster in the cloud, we completed the noise survey in 80 hr, with an average data throughput of 1.7 GB per minute. By varying cluster sizes, we find the scaling of our analysis to be sublinear, due to a combination of algorithmic limitations and data center response times. The cloud-based streaming workflow represents an order-of-magnitude increase in acquisition and processing speed compared to a traditional download-store-process workflow, and offers the additional benefits of employing a flexible, accessible, and widely used computing architecture. It is limited, however, due to its reliance on Internet transfer speeds and data center service capacity, and may not work well for repeated analyses or those for which even higher data throughputs are needed. These research applications will require a new class of cloud-native approaches in which both data and analysis are in the cloud.

58 GEOSCIENCES↗

NASA NTRS1993

Remote sounding of tropospheric minor constituents

The etalon interferometer, or Fabry-Perot interferometer (FPI), with its high throughput and high spectral resolution was widely used in the remote-sensing measurements of the earth's atmospheric composition, winds, and temperatures. The most recent satellite instruments include the Fabry-Perot interferometer flown on the Dynamics Explorer-2 (DE-2) and the High Resolution Doppler Imager (HRDI) to be flown on the Upper Atmosphere Research Satellite (UARS). These instruments measure the Doppler line profiles of the emission and absorption of certain atmospheric species (such as atomic oxygen) in the visible spectral region. The successful space flight of DE-FPI and the test and delivery of UARS-HRDI demonstrated the extremely high spectral resolution and ruggedness of the etalon system for the remote sensing of earth and planetary atmospheres. Recently, an innovative FPI focal plane detection technique called the Circle-to-Line Interferometer Optical (CLIO) system was invented at the Space Physics Research Laboratory (SPRL). The CLIO simplifies the FPI focal plane detection process by converting the circular rings or fringes into a linear pattern similar to that produced by a conventional spectrometer, while retaining the throughput advantage of the etalon interferometer. CLIO makes the use of linear array detectors more practical and efficient with FPI, the combination of FPI and CLIO represents a very promising new technique for the remote sensing of the lower atmospheres of Earth, Mars, Venus, Neptune, and other planets. The Multiorder Etalon Spectrometer (MOES), as a combination of the rugged etalon and the CLIO, compares very favorably to other spaceborne optical instruments in terms of performance versus complexity. The feasibility of an advanced etalon spectrometer for the remote sensing of tropospheric trace species, particularly carbon monoxide (CO), nitrous oxide (N2O), and methane (CH4) was discussed. The etalon atmospheric spectroscopy techniques are described, instrument design and related technical issues are discussed. The primary objective is to establish the concept of atmospheric spectroscopy with the CLIO and etalon system and its applications for the measurements of tropospheric trace species analyze system requirements and performance, determine the feasibility of components and subsystem implementation with available technology, and develop inversion algorithm for retrieval simulation and data analysis.

Drayson, S. Roland↗

DOE OSTI2017

NRC technical basis for evaluation of its position on protection against common cause failure in digital systems used in nuclear power plants - 378

Digital technology has advantages over analog systems, including automated monitoring and alerts for standby safety functions, and predictive algorithms to maintain critical safety systems. Additionally, digital technology generally has higher reliability and can be designed to reduce single point vulnerabilities. For these reasons many nuclear plants have applied digital technology to safety and non-safety related applications, including reactor protection system, feedwater and turbine controls, etc. with a corresponding significant improvement in trip reduction. Nonetheless, digital instrumentation and control (I and C) systems also present potential new vulnerabilities that need to be assessed, including potential failures due to increased complexity of digital systems, the introduction of unique failure modes due to software (including software common cause failure (CCF)), and limited operating history of digital systems in nuclear safety related applications compared to analog systems. The fact that software is intangible means that common methods, such as analysis or testing, used for detecting CCF may not be effective when applied to software. Consequently, digital technology is perceived to pose a potential risk from the introduction of undetected systematic faults that could result in CCF. Despite the I and C system upgrades and modifications performed to date, the U.S. Nuclear Regulatory Commission (NRC) and industry stakeholders have identified the need to modernize the regulatory infrastructure to efficiently address risks associated with the use of digital technology for nuclear safety applications and address regulatory uncertainties. The NRC's current position on CCF is guided by the staff requirements memorandum (SRM) on SECY 93-087. The SRM provides specific acceptance criteria for the evaluation of CCF, which the staff implemented in the Branch Technical Position (BTP) 7-19. However, industry stakeholders have proposed using methods to characterize the likelihood of software CCF and eliminate it from further consideration in a defense-in-depth and diversity analysis. The NRC's current position does not consider these alternatives, and thus corresponding acceptance criteria is not currently available. The work discussed in this paper assesses the underlying technical basis associated with CCF, provides technical support for updating the NRC position and considers proposed methods for addressing potential CCF in digital systems while enhancing efficiency, clarity, and confidence. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

DNS of ignition and flame stabilization in a simplified gas turbine premixer

With the increasing need for fuel flexibility, mitigation of auto-ignition (AI) inside gas turbine (GT) premixers becomes crucial. They must be designed to yield a sufficiently homogeneous fuel-air mixture to achieve low emissions while at the same time avoiding the occurrence of AI and subsequent flame stabilization. This challenge requires a detailed understanding of turbulent mixing and chemistry interactions. In the present work, a direct numerical simulation (DNS) of an array of jets in crossflow (JICF), representative of an industrial GT premixer, is reported to shed light on these complex phenomena. It is found that AI kernels form in the aft part of the premixer and coalesce into a flame front that then propagates upstream, mainly through the boundary layer, and successively engulfs the jets. This, therefore, suggests a significant role of the jet array pattern on the flame stabilization. It is noted that AI kernels continue to form independently during the whole time of the simulation. To clarify the contribution of AI and diffusion in the ignition kernels and the main flame, chemical explosive mode analysis (CEMA) is employed jointly with a kernel tracking algorithm. It is found that during the initial formation of the flame, many ignition kernels form in mixtures with low scalar dissipation rate and large contribution from AI mode. As they quickly grow, they merge into a single flame front that becomes increasingly more diffusion-assisted over time, balancing the AI mode. Turbulence is shown to have a significant enhancing effect in lean premixed flames, but further analysis is required to fully characterize it. These findings are relevant for the industrial premixer studied, and also for novel micromix concepts that may be used in the next generation of GT combustion systems.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

The AXEAP2 program for K β X-ray emission spectra analysis using artificial intelligence

The processing and analysis of synchrotron data can be a complex task, requiring specialized expertise and knowledge. Our previous work addressed the challenge of X-ray emission spectrum (XES) data processing by developing a standalone application using unsupervised machine learning. However, the task of analyzing the processed spectra remains another challenge. Although the non-resonant K β XES of 3 d transition metals are known to provide electronic structure information such as oxidation and spin state, finding appropriate parameters to match experimental data is a time-consuming and labor-intensive process. Here, a new XES data analysis method based on the genetic algorithm is demonstrated, applying it to Mn, Co and Ni oxides. This approach is also implemented as a standalone application, Argonne X-ray Emission Analysis 2 ( AXEAP2 ), which finds a set of parameters that result in a high-quality fit of the experimental spectrum with minimal intervention. AXEAP2 is able to find a set of parameters that reproduce the experimental spectrum, and provide insights into the 3 d electron spin state, 3 d –3 p electron exchange force and K β emission core-hole lifetime.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Intersection of parametric surfaces using lookup tables

When primitive structures in the form of parametric surfaces are combined and modified interactively to form complex intersecting surfaces, it becomes important to find the curves of intersection. One must distinguish between finding the shape of the intersection curve, which may only be useful for display purposes, and finding an accurate mathematical representation of the curve, which is important for any meaningful geometric modeling, analysis, design, or manufacturing involving the intersection. The intersection curve between two or more parametric surfaces is important in a variety of computer-aided design and manufacture areas. A few examples are shape design, analysis of groins, design of fillets, and computation of numerically controlled tooling paths. The algorithm presented here provides a mathematical representation of the intersection curve to a specified accuracy. It also provides the database that can simplify operations such as hidden-surface removal, surface rendering, profile identification, and interference or clearance computations.

Hanna, S. L.↗