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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-Throughput Automated Exploration of Phase Growth Behaviors in Quasi-2D Formamidinium Metal Halide Perovskites

Quasi-2D metal halide perovskites (MHPs) are an emerging material platform for sustainable functional optoelectronics, but the uncontrollable, broad phase distribution remains a critical challenge for applications. Nevertheless, the basic principles for controlling phases in quasi-2D MHPs remain poorly understood, due to the rapid crystallization kinetics during the conventional thin-film fabrication process. In this work, a high-throughput automated synthesis-characterization-analysis workflow is implemented to accelerate material exploration in formamidinium (FA)-based quasi-2D MHP compositional space, revealing the early-stage phase growth behaviors fundamentally determining the phase distributions. Upon comprehensive exploration with varying synthesis conditions including 2D:3D composition ratios, antisolvent injection rates, and temperatures in an automated synthesis-characterization platform, it is observed that the prominent n = 2 2D phase restricts the growth kinetics of 3D-like phases—α-FAPbI 3 MHPs with spacer-coordinated surface—across the MHP compositions. Thermal annealing is a critical step for proper phase growth, although it can lead to the emergence of unwanted local PbI 2 crystallites. Additionally, fundamental insights into the precursor chemistry associated with spacer-solvent interaction determining the quasi-2D MHP morphologies and microstructures are demonstrated. The high-throughput study provides comprehensive insights into the fundamental principles in quasi-2D MHP phase control, enabling new control of the functionalities in complex materials systems for sustainable device applications.

2D perovskites↗
NASA NTRS1992

Spectral analysis for automated exploration and sample acquisition

Future space exploration missions will rely heavily on the use of complex instrument data for determining the geologic, chemical, and elemental character of planetary surfaces. One important instrument is the imaging spectrometer, which collects complete images in multiple discrete wavelengths in the visible and infrared regions of the spectrum. Extensive computational effort is required to extract information from such high-dimensional data. A hierarchical classification scheme allows multispectral data to be analyzed for purposes of mineral classification while limiting the overall computational requirements. The hierarchical classifier exploits the tunability of a new type of imaging spectrometer which is based on an acousto-optic tunable filter. This spectrometer collects a complete image in each wavelength passband without spatial scanning. It may be programmed to scan through a range of wavelengths or to collect only specific bands for data analysis. Spectral classification activities employ artificial neural networks, trained to recognize a number of mineral classes. Analysis of the trained networks has proven useful in determining which subsets of spectral bands should be employed at each step of the hierarchical classifier. The network classifiers are capable of recognizing all mineral types which were included in the training set. In addition, the major components of many mineral mixtures can also be recognized. This capability may prove useful for a system designed to evaluate data in a strange environment where details of the mineral composition are not known in advance.

Eberlein, Susan↗
NASA NTRS2003

The MASSE Project: Applications of Biotechnology for Planetary Exploration

Automated life-detection experiments for solar system exploration have been previously. proposed and used onboard the. Viking, Mars lander,s, although. with ambiguous results. The recent advances in biotechnology such as biosensors, protein microarrays, and microfluidics alongside increased. knowledge in biomarker science have led to vastly improved sophistication and sensitivity for a new approach in life detection. The MASSE project has taken the challenge of integrating all of this knowledge into a new generation of interplanetary flight instrumentation for the main purpose.ot combining several mutually. confirming tests for life, organic/microbial contamination, prebiotic and abiotic chemicals into a small low powered instrument. Although the primary goal is interplanetary exploration, several terrestrial applications have become apparent specifically in point-of-care medical technology, bio-warfare, environmental sensing and microbial monitoring of manned space-flight vehicles.

Lynch, Kennda↗
NASA NTRS2016

Information Foraging and Change Detection for Automated Science Exploration

This paper presents a new algorithm for autonomous on-line exploration in unknown environments. The objective is to free remote scientists from possibly-infeasible extensive preliminary site investigation prior to sending robotic agents. We simulate a common exploration task for an autonomous robot sampling the environment at various locations and compare performance against simpler control strategies. An extension is proposed and evaluated that further permits operation in the presence of environmental variability in which the robot encounters a change in the distribution underlying sampling targets. Experimental results indicate a strong improvement in performance across varied parameter choices for the scenario.

automated exploration↗
NASA NTRS2012

Automated Operations Development for Advanced Exploration Systems

Automated space operations command and control software development and its implementation must be an integral part of the vehicle design effort. The software design must encompass autonomous fault detection, isolation, recovery capabilities and also provide "single button" intelligent functions for the crew. Development, operations and safety approval experience with the Timeliner system onboard the International Space Station (ISS), which provided autonomous monitoring with response and single command functionality of payload systems, can be built upon for future automated operations as the ISS Payload effort was the first and only autonomous command and control system to be in continuous execution (6 years), 24 hours a day, 7 days a week within a crewed spacecraft environment. Utilizing proven capabilities from the ISS Higher Active Logic (HAL) System, along with the execution component design from within the HAL 9000 Space Operating System, this design paper will detail the initial HAL System software architecture and interfaces as applied to NASA's Habitat Demonstration Unit (HDU) in support of the Advanced Exploration Systems, Autonomous Mission Operations project. The development and implementation of integrated simulators within this development effort will also be detailed and is the first step in verifying the HAL 9000 Integrated Test-Bed Component [2] designs effectiveness. This design paper will conclude with a summary of the current development status and future development goals as it pertains to automated command and control for the HDU.

Haddock, Angie T.↗
NASA NTRS2012

Automated Operations Development for Advanced Exploration Systems

Automated space operations command and control software development and its implementation must be an integral part of the vehicle design effort. The software design must encompass autonomous fault detection, isolation, recovery capabilities and also provide single button intelligent functions for the crew. Development, operations and safety approval experience with the Timeliner system on-board the International Space Station (ISS), which provided autonomous monitoring with response and single command functionality of payload systems, can be built upon for future automated operations as the ISS Payload effort was the first and only autonomous command and control system to be in continuous execution (6 years), 24 hours a day, 7 days a week within a crewed spacecraft environment. Utilizing proven capabilities from the ISS Higher Active Logic (HAL) System [1] , along with the execution component design from within the HAL 9000 Space Operating System [2] , this design paper will detail the initial HAL System software architecture and interfaces as applied to NASA s Habitat Demonstration Unit (HDU) in support of the Advanced Exploration Systems, Autonomous Mission Operations project. The development and implementation of integrated simulators within this development effort will also be detailed and is the first step in verifying the HAL 9000 Integrated Test-Bed Component [2] designs effectiveness. This design paper will conclude with a summary of the current development status and future development goals as it pertains to automated command and control for the HDU.

Haddock, Angie↗
NASA NTRS2003

Automation and Robotics for Human Mars Exploration (AROMA)

Automation and Robotics (A&R) systems are a key technology for Mars exploration. All over the world initiatives in this field aim at developing new A&R systems and technologies for planetary surface exploration. From December 2000 to February 2002 Kayser-Threde GmbH, Munich, Germany lead a study called AROMA (Automation and Robotics for Human Mars Exploration) under ESA contract in order to define a reference architecture of A&R elements in support of a human Mars exploration program. One of the goals of this effort is to initiate new developments and to maintain the competitiveness of European industry within this field. c2003 Published by Elsevier Science Ltd.

Space Flight/instrumentation↗
NASA NTRS2012

An Automated Sample Processing System for Planetary Exploration

An Automated Sample Processing System (ASPS) for wet chemistry processing of organic materials on the surface of Mars has been jointly developed by Ball Aerospace and the Jet Propulsion Laboratory. The mechanism has been built and tested to demonstrate TRL level 4. This paper describes the function of the system, mechanism design, lessons learned, and several challenges that were overcome.

traditional mechanical components↗
NASA NTRS1993

Response of automated tow placed laminates to stress concentrations

In this study, the response of laminates with stress concentrations is explored. Automated Tow Placed (ATP, also known as Fiber Placement) laminates are compared to conventional tape layup manufacturing. Previous tensile fracture tests on fiber placed laminates show an improvement in tensile fracture of large notches over 20 percent compared to tape layup laminates. A hierarchial modeling scheme is presented. In this scheme, a global model is developed for laminates with notches. A local model is developed to study the influence of inhomogeneities at the notch tip, which are a consequence of the fiber placement manufacturing technique. In addition, a stacked membrane model was developed to study delaminations and splitting on a ply-by-ply basis. The results indicate that some benefit with respect to tensile fracture (up to 11 percent) can be gained from inhomogeneity alone, but that the most improvement may be obtained with splitting and delaminations which are more severe in the case of fiber placement compared to tape layup. Improvements up to 36 percent were found from the model for fiber placed laminates with damage at the notch tip compared to conventional tape layup.

Cairns, Douglas S.↗
NASA NTRS2021

System Analysis and Generative Design for Icenode, a Buoyant Vehicle for Measuring Melt Rate Under Ice Shelves

Antarctic ice shelves buttress the Antarctic Ice Sheet from sliding into the ocean, and their collapse could trigger a meter or more of global sea level rise by the end of the century. Current state-of-the-art predictions for ice shelf behavior in a warming climate have large uncertainty, significantly hindered by a lack of in situ melt rate observations under ice shelves, especially near grounding zones. IceNode is a novel robotic vehicle under development at the NASA Jet Propulsion Laboratory to acquire such measurements, but presents a complex design problem owing to the large design space and conflicting performance requirements. Evaluating a preliminary design requires several types of tedious analysis which prevents rapid iteration and exploration of the design space. We present the implementation of a custom system analysis framework which was used to automate analysis such as resource budgeting, mission simulation, mass and buoyancy balancing, and static landing stability analysis of a given design configuration. Using this framework, we selected parameters which had the largest effects on design success and conducted a generative design study in which we programmatically varied a handful of parameters to generate 1540 different design candidates and test them across 160 different environmental scenarios. The custom built system analysis tool enabled rapid development of critical analysis and automated exploration of a large design space to guide preliminary design of the IceNode vehicle.

Gebara, Christine↗
NASA NTRS2013

Aviation Safety: Modeling and Analyzing Complex Interactions between Humans and Automated Systems

The on-going transformation from the current US Air Traffic System (ATS) to the Next Generation Air Traffic System (NextGen) will force the introduction of new automated systems and most likely will cause automation to migrate from ground to air. This will yield new function allocations between humans and automation and therefore change the roles and responsibilities in the ATS. Yet, safety in NextGen is required to be at least as good as in the current system. We therefore need techniques to evaluate the safety of the interactions between humans and automation. We think that current human factor studies and simulation-based techniques will fall short in front of the ATS complexity, and that we need to add more automated techniques to simulations, such as model checking, which offers exhaustive coverage of the non-deterministic behaviors in nominal and off-nominal scenarios. In this work, we present a verification approach based both on simulations and on model checking for evaluating the roles and responsibilities of humans and automation. Models are created using Brahms (a multi-agent framework) and we show that the traditional Brahms simulations can be integrated with automated exploration techniques based on model checking, thus offering a complete exploration of the behavioral space of the scenario. Our formal analysis supports the notion of beliefs and probabilities to reason about human behavior. We demonstrate the technique with the Ueberligen accident since it exemplifies authority problems when receiving conflicting advices from human and automated systems.

Muti-agent System↗
DOE OSTI2023

A unified exploration of the chronology of the Galaxy

The Milky Way has distinct structural stellar components linked to its formation and subsequent evolution, but disentangling them is non-trivial. With the recent availability of high-quality data for a large numbers of stars in the Milky Way, it is a natural next step for research in the evolution of the Galaxy to perform automated explorations with unsupervised methods of the structures hidden in the combination of large-scale spectroscopic, astrometric, and asteroseismic data sets. We determine precise stellar properties for 21 076 red giants, mainly spanning 2–15 kpc in Galactocentric radii, making it the largest sample of red giants with measured asteroseismic ages available to date. We explore the nature of different stellar structures in the Galactic disc by using Gaussian mixture models as an unsupervised clustering method to find substructure in the combined chemical, kinematic, and age subspace. The best-fitting mixture model yields four distinct physical Galactic components in the stellar disc: the thin disc, the kinematically heated thin disc, the thick disc, and the stellar halo. We find hints of an age asymmetry between the Northern and Southern hemisphere, and we measure the vertical and radial age gradient of the Galactic disc using the asteroseismic ages extended to further distances than previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics

The dissociation of molecular nitrogen in lithium is of interest for several promising technologies, such as the catalytic synthesis of ammonia in ambient or mild conditions. In this work we simulate nitrogen dissociation in the lithium BCC (110) surface at ambient and elevated temperatures using density functional theory (DFT) metadynamics simulations. The rate constants at temperatures of 300, 400, and 500 K are calculated by statistical analysis of the reaction time distributions from the accelerated simulations. This approach finds and estimates rate constants for transition pathways out of the initial state; the required input is the stable initial state and a reasonable choice of collective variable. A single collective variable is used in this case: the N–N distance. The results are robust to changes in metadynamics parameters, and the reaction time distributions follow the expected exponential distribution. We show that the metadynamics-derived rate constants are in agreement with results from the conventional harmonic approximation approach using a climbing image nudged elastic band (NEB) transition state search. The reaction barriers from metadynamics and the NEB/harmonic approximation agree to within 0.02–0.04 eV at all temperatures studied. This paper demonstrates that the harmonic approximation provides an accurate description of the rate constants for nitrogen dissociation in lithium metal, even at temperatures near or above the melting point of lithium, lending credence to previous and future theoretical studies using this approximation. Moreover, this work demonstrates a step toward the automated exploration and discovery of reaction mechanisms and associated rate constants for elementary surface-catalyzed reactions using DFT-based metadynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemistry of Sugar Formation in the Gas Phase: Following the Activated Aldehyde

Sugars are produced by living organisms, and are required building blocks for life as we know it, which raises the foundational question of how sugars formed in a prebiotic environment. The abiotic formose reaction produces sugars from formaldehyde, but our understanding of its initiation step remains murky, with chemists invoking the concept of an “activated aldehyde” to seed this reaction. Singlet hydroxycarbenes, high-energy isomers of aldehydes, were recently reported to facilitate sugar formation under cold, nonaqueous conditions relevant to interstellar environments. Here, we generate singlet methylhydroxycarbene ( 1 CH 3 –C̈–OH) from the photodissociation of pyruvic acid and experimentally measure its gas-phase reaction with d 4 -acetaldehyde using multiplexed photoionization mass spectrometry. The C 4 H 4 D 4 O 2 isomer d 4 -acetoin is the sole product, which we kinetically link to the reactant CH 3 –C̈–OH, and attribute to a carbonyl-ene formation mechanism. We see no evidence of 3-hydroxybutanal, the C–H insertion product expected in carbene chemistry. Using automated exploration we calculate stationary points on the potential energy surface and report master equation rate coefficients from T = 20–600 K, providing quantitative kinetics of this fast reaction for use in chemical models. The prereactive complex in this reaction is stabilized by both hydrogen bonding and electrophilic carbene C═O interactions. These effects create a short-range dynamical bottleneck for the reaction besides the long- and midrange barrierless bottlenecks. Combined with recent reports of 1 HC̈OH production from methanol photodissociation and pyruvic acid production in cold irradiated ices, this work provides evidence that singlet hydroxycarbene + aldehyde chemistry is a feasible path to prebiotic sugar formation.

aldehydes↗
DOE OSTI2022

Automatic Waveform Quality Control for Surface Waves Using Machine Learning

Surface-wave seismograms are widely used by researchers to study Earth’s interior and earthquakes. To extract information reliably and robustly from a suite of surface waveforms, the signals require quality control screening to reduce artifacts from signal complexity and noise. This process has usually been completed by human experts labeling each waveform visually, which is time consuming and tedious for large data sets. We explore automated approaches to improve the efficiency of waveform quality control processing by investigating logistic regression, support vector machines, K-nearest neighbors, random forests (RF), and artificial neural networks (ANN) algorithms. To speed up signal quality assessment, we trained these five machine learning (ML) methods using nearly 400,000 human-labeled waveforms. The ANN and RF models outperformed other algorithms and achieved a test accuracy of 92%. We evaluated these two best-performing models using seismic events from geographic regions not used for training. The results show that the two trained models agree with labels from human analysts but required only 0.4% of the time. Although the original (human) quality assignments assessed general waveform signal-to-noise, the ANN or RF labels can help facilitate detailed waveform analysis. Our investigations demonstrate the capability of the automated processing using these two ML models to reduce outliers in surface-wave-related measurements without human quality control screening.

58 GEOSCIENCES↗
DOE OSTI2023

Management and International Sorption Model Collaboration (M4SF-23LL010302062-NEA-TDB)

This progress report (Level 4 Milestone Number M4SF-23LL010302062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline International Collaborations Activity Number SF-23LL01030206. The activity is focused on our long-term commitment of engaging our partners in international nuclear waste repository research. This includes participation in the Nuclear Energy Agency Thermochemical Database (NEA-TDB) Project and development of methodologies for integrating US and international thermodynamic databases for use in SFWST Generic Disposal System Assessment (GDSA) efforts. A continuing focus for FY23 efforts has been to support the US participation in the NEA-TDB effort (Mavrik Zavarin replaced Cindy Atkins-Duffin on the NEA-TDB Management Board (MB) and Executive Group (EG)) and developing mechanisms for integration of NEA-TDB thermochemical data with LLNL’s SUPCRTNE thermodynamic database that supports the SFWST GDSA activities. This effort is coordinated with the Argillite work package SUPCRTNE database development efforts. The goal is to provide a downloadable database that will be hosted on a LLNL website which integrates NEA-TDB data into the LLNL SUPCRTNE database where appropriate. As part of our international activities, we continue our effort to integrate international sorption databases into L-SCIE (Zavarin et al., 2022b). We presented opportunities to include sorption in the next phase of NEA-TDB efforts at the April 2023 EG meeting in Paris. FY23 efforts focused on ensuring interoperable database development across multiple international database development activities. The overall goal is to produce an open source database that can be shared and integrated with multiple nuclear waste programs internationally and harness modern data science workflows and algorithms to incorporate these new approaches into reactive transport and performance assessment models. In collaboration with our Helmholtz Zentrum Dresden Rossendorf partners, we recently demonstrated the power of FAIR open source databases by fitting iron oxide (hydrous ferric oxide, goethite, hematite, and magnetite) protolysis constants to all available L-SCIE data. The results were submitted as a manuscript to J. Colloid Interface Science. This work will inform future metal sorption studies on a variety of iron oxides in order to discern the most appropriate acidity constants and surface complexation modeling constructs to account for pH-dependent mineral surface charge behavior. This work also explored automated surface complexation model development workflows in order to generate higher throughput model input files for a more facile incorporation into GDSA activities.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗