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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Understanding the Chemical Complexity of Multicomponent Systems: Uranium Polyoxometalates as Nanosorbents

The overarching objective of this project was to develop a molecular-scale understanding of chemical interactions of the transuranic (TRU) elements with uranyl-based polyoxometalate nanoclusters (UPOMs). The specific goals that supported this overarching objective were to: (i) quantify TRU interactions with UPOMs as a function of TRU, carbonate, and UPOM concentration, pH, and temperature; (ii) examine the molecular-level bonding environment of TRU-UPOM complexes; and (iii) develop a rate expression capable of describing the sorption and reduction of TRU by UPOMs. The published literature suggests several potential interactions can occur in TRU-UPOM systems: (i) encapsulation of TRU and coordination with the internal ‘-yl’ oxygens of the UPOM, (ii) coordination of TRU with the external ‘-yl’ oxygens of the UPOM, and (iii) coordination of TRU with the bridging ligands (e.g., peroxo, hydroxo, oxalate) of the UPOM. The latter two may induce aggregation of the UPOMs. The concept of encapsulation is demonstrated by the X-ray diffraction structure of crystallized U 20 , which reveals a Na + cation under each pentagonal face (Sigmon et al., 2009). Computational modeling shows that, while the negative charge of U 20 is spread among all the oxygen atoms, the internal ‘-yl’ oxygens host the most negative charge (Miro and Bo, 2012). This negative charge is reduced through the complexation of the templating sodium ions in the interior of the UPOM. Furthermore, Nyman et al. (2011) shows that cesium can exit through the pentagonal window of U 28 in the aqueous phase, suggesting that the TRU elements, which are smaller than cesium, may be capable of entering a UPOM through these windows in an exchange reaction. Under this project, we focused on hafnium, neptunium, and plutonium interactions with UPOMs.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Scenario storyline discovery for complex multi-actor human-natural systems

This poster was presented at the AGU Fall Meeting 2024. Abstract:Scenario analysis is a useful tool for assessing the impacts of future conditions or alternative strategies. However, the common practice of focusing on a small number of predetermined scenarios can limit our understanding of key uncertainties, and fail to represent diverse stakeholder impacts. Exploratory modeling approaches have been developed to address these issues by simulating a wide range of possible futures and system perspectives. A challenge with these approaches is that they often involve large ensemble experiments which limit interpretability and usability. We recently introduced the FRamework for Narrative Storylines and Impact Classification (FRNSIC; pronounced ``forensic''), a scenario discovery framework that helps users identify scenario storylines that capture key system dynamics and as well as important outcomes. In this poster presentation, we present training materials to support the generalizable application of the framework to other multi-actor systems with complex dynamics. Specifically, we will present a step-by-step methodological typology of tools and methods that can be used to generate and classify plausible states of the world on key metrics and consequential dynamics. The typology will also discuss potential implications of these choices and their applicability to different systems.

Colorado River↗
NASA NTRS1994

Towards an integral computer environment supporting system operations analysis and conceptual design

VITROCISET has in house developed a prototype tool named System Dynamic Analysis Environment (SDAE) to support system engineering activities in the initial definition phase of a complex space system. The SDAE goal is to provide powerful means for the definition, analysis, and trade-off of operations and design concepts for the space and ground elements involved in a mission. For this purpose SDAE implements a dedicated modeling methodology based on the integration of different modern (static and dynamic) analysis and simulation techniques. The resulting 'system model' is capable of representing all the operational, functional, and behavioral aspects of the system elements which are part of a mission. The execution of customized model simulations enables: the validation of selected concepts with respect to mission requirements; the in-depth investigation of mission specific operational and/or architectural aspects; and the early assessment of performances required by the system elements to cope with mission constraints and objectives. Due to its characteristics, SDAE is particularly tailored for nonconventional or highly complex systems, which require a great analysis effort in their early definition stages. SDAE runs under PC-Windows and is currently used by VITROCISET system engineering group. This paper describes the SDAE main features, showing some tool output examples.

Barro, E.↗
NASA NTRS1977

Automatic flight performance of a transport airplane on complex microwave landing system paths

Essential characteristics of the U.S. microwave landing system (MLS) and the TCV B-737 aircraft used in flight demonstrations are described, with special emphasis on the analysis of the approach paths. MLS is used to provide the aircraft with guidance for automatic control on complex, curved descending paths with precision turns into short final approaches terminating in landing and rollout, even when subjected to strong and gusty tail- and cross-wind components and severe wind shear. The tracking performance achieved on these paths under MLS guidance is examined in detail, and the wind environment where the flights are conducted are quantified. The flights demonstrate the utility of the wide-area coverage of MLS for curved, descending paths commencing with a standard RNAV approach into a terminal area and continuation of this approach throughout the MLS coverage and onto the runway.

Walsh, T. M.↗
NASA NTRS1993

Application of a hybrid digital-optical cross-correlator as a semi-autonomous vision system

We describe a complex optical system consisting of a 4f optical correlator with programmable filters under control of a digital on-board computer that operates at video rates for filter generation, storage, and management. It gives intelligent vision to a semi-autonomous vehicle, with ability to recognize immediate danger to its survival in the near term and ability to pursue navigational goals on the basis of tracking the previously identified features.

Scholl, Marija S.↗
NASA NTRS1994

Hidden Markov Models for Fault Detection in Dynamic Systems

Continuous monitoring of complex dynamic systems is an increasingly important issue in diverse areas such as nuclear plant safety, production line reliability, and medical health monitoring systems. Recent advances in both sensor technology and computational capabilities have made on-line permanent monitoring much more feasible than it was in the past. In this paper it is shown that a pattern recognition system combined with a finite-state hidden Markov model provides a particularly useful method for modelling temporal context in continuous monitoring. The parameters of the Markov model are derived from gross failure statistics such as the mean time between failures. The model is validated on a real-world fault diagnosis problem and it is shown that Markov modelling in this context offers significant practical benefits.

Smyth, Padhraic↗
DOE OSTI2020

Simulating policy interventions in the interfirm diffusion of low-carbon technologies: An agent-based evolutionary game model

Policy interventions are frequently used by authorities around the world to mitigate carbon emissions. However, economic systems are essentially complex adaptive systems, which often exhibit unexpected responses to exogenous interventions and leave intervenors in a dilemma, even if the interventions are elaborately designed. To explore the behaviors of the diffusion system regarding low-carbon technologies, this study builds an agent-based model (ABM) to simulate enterprises' reactions to multiple policy interventions aimed at spurring low-carbon technology diffusion. The simulated enterprises are in a complex network where they play evolutionary games with their neighbors, which enables the model to possess two critical features of economic systems: adaptiveness and equilibrium. The model reveals a dilemma of policy interventions: intuitively, carbon taxes, asymmetric penalties (only imposed on un-low-carbon enterprises) and subsidies can improve the diffusion, which is consistent with previous research; counter-intuitively, all these policies turn out to be inefficient or even harmful to low-carbon enterprises because of the diffusion system's high adaptiveness. Specifically, when carbon taxes and penalties increase, both the low-carbon and un-low-carbon enterprises end up with the equilibrium of equivalent but lower profits. In contrast, all the enterprises earn equivalent but more profits even though subsidies are only given to the low-carbon enterprises, which implies that the un-low-carbon enterprises (indirectly) grab a portion of the subsidies and accordingly weaken the incentive effect of subsidies. These system behaviors are summarized as "equalizing effect" because the system tends to equalize the impact of both positive and negative interventions among all enterprises even though the policy interventions are asymmetrically imposed on one type of the enterprises. The findings also indicate that policies implemented to enlarge green market sizes can help policymakers bypass the dilemma.

Agent-based modeling↗
DOE OSTI2021

Disentangling Rotational Dynamics and Ordering Transitions in a System of Self-Organizing Protein Nanorods via Rotationally Invariant Latent Representations

The dynamics of complex ordering systems with active rotational degrees of freedom exemplified by protein self-assembly is explored using a machine learning workflow that combines deep learning-based semantic segmentation and rotationally invariant variational autoencoder-based analysis of orientation and shape evolution. The latter allows for disentanglement of the particle orientation from other degrees of freedom and compensates for lateral shifts. The disentangled representations in the latent space encode the rich spectrum of local transitions that can now be visualized and explored via continuous variables. The time dependence of ensemble averages allows insight into the time dynamics of the system and, in particular, illustrates the presence of the potential ordering transition. Finally, analysis of the latent variables along the single-particle trajectory allows tracing these parameters on a single-particle level. The proposed approach is expected to be universally applicable for the description of the imaging data in optical, scanning probe, and electron microscopy seeking to understand the dynamics of complex systems where rotations are a significant part of the process.

representation learning↗
NASA NTRS2005

Fast Algorithms for Model-Based Diagnosis

Two improved new methods for automated diagnosis of complex engineering systems involve the use of novel algorithms that are more efficient than prior algorithms used for the same purpose. Both the recently developed algorithms and the prior algorithms in question are instances of model-based diagnosis, which is based on exploring the logical inconsistency between an observation and a description of a system to be diagnosed. As engineering systems grow more complex and increasingly autonomous in their functions, the need for automated diagnosis increases concomitantly. In model-based diagnosis, the function of each component and the interconnections among all the components of the system to be diagnosed (for example, see figure) are represented as a logical system, called the system description (SD). Hence, the expected behavior of the system is the set of logical consequences of the SD. Faulty components lead to inconsistency between the observed behaviors of the system and the SD. The task of finding the faulty components (diagnosis) reduces to finding the components, the abnormalities of which could explain all the inconsistencies. Of course, the meaningful solution should be a minimal set of faulty components (called a minimal diagnosis), because the trivial solution, in which all components are assumed to be faulty, always explains all inconsistencies. Although the prior algorithms in question implement powerful methods of diagnosis, they are not practical because they essentially require exhaustive searches among all possible combinations of faulty components and therefore entail the amounts of computation that grow exponentially with the number of components of the system.

Fijany, Amir↗
NASA NTRS1993

Development of a change management system

The complexity and interdependence of software on a computer system can create a situation where a solution to one problem causes failures in dependent software. In the computer industry, software problems arise and are often solved with 'quick and dirty' solutions. But in implementing these solutions, documentation about the solution or user notification of changes is often overlooked, and new problems are frequently introduced because of insufficient review or testing. These problems increase when numerous heterogeneous systems are involved. Because of this situation, a change management system plays an integral part in the maintenance of any multisystem computing environment. At the NASA Ames Advanced Computational Facility (ACF), the Online Change Management System (OCMS) was designed and developed to manage the changes being applied to its multivendor computing environment. This paper documents the research, design, and modifications that went into the development of this change management system (CMS).

Parks, Cathy Bonifas↗
NASA NTRSDate not supplied

Pre-Flight Hazardous Gas Assessment Methodology for the Space Launch System

The complexity of the Artemis I liquid rocket propulsion systems produces many sources of hazards during the operation of the vehicle. Pre-flight hazardous gas leakages pose fire and explosion risks to rocket that could potentially lead to loss of the vehicle, mission, and crew. The National Aeronautics and Space Administration (NASA) uses a probability risk assessment strategy to assess the likelihood of the hazard and the consequence should the hazardous situation occur. For high probability hazards that pose a potentially catastrophic consequence to the vehicle, the most effective strategy for reducing the risk is accomplished by engineering and implementing systems that actively mitigate the hazard. A hazards analysis is completed to determine the likelihood and severity of each hazard. These hazard analyses are informed using relevant empirical data and physics-based analytical models. Time-accurate Computational Fluid Dynamics models used to quantify and understand the risks posed to Artemis I due to expulsions of hazardous gas near the vehicle. Several sources of hazardous gas that posed a risk to Artemis I during nominal pre-flight operations are analyzed in this work. The results of the analyses were used to develop flight rationale and make risk acceptance decisions for the Artemis I launch.

Brian R. Richardson↗
NASA NTRSDate not supplied

Pre-Flight Hazardous Gas Assessment Methodology for the Space Launch System

The complexity of the Artemis I liquid rocket propulsion systems produces many sources of hazards during the operation of the vehicle. Pre-flight hazardous gas leakages pose fire and explosion risks to rocket that could potentially lead to loss of the vehicle, mission, and crew. The National Aeronautics and Space Administration (NASA) uses a probability risk assessment strategy to assess the likelihood of the hazard and the consequence should the hazardous situation occur. For high probability hazards that pose a potentially catastrophic consequence to the vehicle, the most effective strategy for reducing the risk is accomplished by engineering and implementing systems that actively mitigate the hazard. A hazards analysis is completed to determine the likelihood and severity of each hazard. These hazard analyses are informed using relevant empirical data and physics-based analytical models. Time-accurate Computational Fluid Dynamics models used to quantify and understand the risks posed to Artemis I due to expulsions of hazardous gas near the vehicle. Several sources of hazardous gas that posed a risk to Artemis I during nominal pre-flight operations are analyzed in this work. The results of the analyses were used to develop flight rationale and make risk acceptance decisions for the Artemis I launch.

Brian R. Richardson↗
DOE OSTI2023

Domain-aware Control-oriented Neural Models for Autonomous Underwater Vehicles

Conventional physics-based modeling is a time-consuming bottleneck in control design for complex nonlinear systems like autonomous underwater vehicles (AUVs). In contrast, purely data-driven models, require a large number of observations and lack operational guarantees for safety-critical systems. Data-driven models leveraging available partially characterized dynamics have potential to provide reliable systems models in a typical data-limited scenario for high value complex systems, thereby avoiding months of expensive expert modeling time. In this work we explore this middle-ground between expert-modeled and pure data-driven modeling. We present control-oriented parametric models with varying levels of domain-awareness that exploit known system structure and prior physics knowledge to create constrained deep neural dynamical system models. We employ universal differential equations to construct data-driven blackbox and graybox representations of the AUV dynamics. In addition, we explore a hybrid formulation that explicitly models the residual error related to imperfect graybox models. We compare the prediction performance of the learned models for different distributions of initial conditions and control inputs to assess their suitability for control.

Shaw Cortez, Wenceslao E.↗
DOE OSTI2024

Optimal Control of SOEC-Based Hydrogen Production Systems for Demand Response Using Deep Reinforcement Learning in Smart Grids

Solid oxide electrolysis cell (SOEC) hydrogen production technology can range in size from small, appliance-size equipment to large-scale, central production facilities that can be tied directly to renewable or non-greenhouse-gas-emitting forms of electricity production, making it an ideal resource for demand response (DR). The SOEC hydrogen production system is a complex integrated system that encompasses fluid dynamics, electrical dynamics, and electrochemical and thermal dynamics, all of which involve non-linearity and non-convexity. Proper control of the SOEC hydrogen production system is crucial to enable its participation in the DR program. Here, to overcome the difficulty of designing an explicit control law for such nonlinear systems with nonconvex optimization features in DR applications, deep reinforcement learning (DRL) is explored to achieve the optimal control of the SOEC system for DR participation. Specifically, a twin delayed deterministic policy gradient (TD3) control framework is applied to achieve optimal response performance during DR events by considering power tracking error and hydrogen production efficiency with a suitable reward function. Two case studies with grid connections for tracking different DR commands were investigated. The first case study involved operating conditions reaching the boundaries, while the second involved operating conditions within the boundaries. The results showed that the proposed DRL-based control for SOEC can track the DR signal in a timely manner while maintaining high energy efficiency.

08 HYDROGEN↗
DOE OSTI2025

Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms

Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum many-body GW methods are state-of-the-art for treating electronic excited states and couplings but often hindered due to the costly numerical complexity. Here, we present innovative implementations of advanced GW methods within the BerkeleyGW package, enabling large-scale simulations on Frontier and Aurora exascale platforms. Our approach demonstrates exceptional versatility for complex heterogeneous systems with up to 17,574 atoms, along with achieving true performance portability across GPU architectures. We demonstrate excellent strong and weak scaling to thousands of nodes, reaching double-precision core-kernel performance of 1.069 ExaFLOP/s on Frontier (9,408 nodes) and 707.52 PetaFLOP/s on Aurora (9,600 nodes), corresponding to 59.45% and 48.79% of peak, respectively. Our work demonstrates a breakthrough in utilizing exascale computing for quantum materials simulations, delivering unprecedented predictive capabilities for rational designs of future quantum technologies.

Zhang, Benran [University of Southern California, ↗
DOE OSTI2023

Analyzing Complex Energy Security Systems [Slides]

Motivation: DOE is investing in our technology for improving Energy Security; Many of these problems are grand challenges requiring moonshot type efforts; The geoscience paradigm is shifting from data sparse to data rich requiring us to take advantage of the latest computational and AI to tools optimize these systems.

54 ENVIRONMENTAL SCIENCES↗