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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Predicting Critical Transitions in Multiscale Data

Predicting the dynamics of complex nonlinear systems remains a challenging problem both in dynamical systems theory as well as real world science and engineering applications. Data-driven methods utilizing the latest advances in machine learning (ML) provide a promising new paradigm for this task. Our work centered on Reservoir Computing (RC), which has shown itself to be capable of skillfully predicting chaotic dynamics in multiscale systems. In the first part of the work, the focus is on how to improve predictions of critical transitions in a class of slow-fast metastable systems in which the equations are known. An additional goal was to determine whether a relationship exists between RC and Koopman operator theory, to improve the efficiency and broaden the applicability of the approach. In the second part of this work, a variation on the RC model known as Reconstructive Reservoir Computing (RRC) is applied to real-world data to identify anomalies.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1972

Radiation-induced extrinsic photoconductivity in Li-doped Si.

Investigation of the effects of lithium on radiation-produced complexes having long-time stability by examining the localized energy levels in the forbidden gap which give rise to extrinsic photoconductivity. The levels are found to disappear and in some cases shift with annealing in the 100-450 C temperature range. Due to the complexity of the system and the present lack of adequate theory, no complete analysis of the data obtained could be made.

Fenimore, E.↗

NASA NTRS1986

Physics through the 1990s: Scientific interfaces and technological applications

The volume examines the scientific interfaces and technological applications of physics. Twelve areas are dealt with: biological physics-biophysics, the brain, and theoretical biology; the physics-chemistry interface-instrumentation, surfaces, neutron and synchrotron radiation, polymers, organic electronic materials; materials science; geophysics-tectonics, the atmosphere and oceans, planets, drilling and seismic exploration, and remote sensing; computational physics-complex systems and applications in basic research; mathematics-field theory and chaos; microelectronics-integrated circuits, miniaturization, future trends; optical information technologies-fiber optics and photonics; instrumentation; physics applications to energy needs and the environment; national security-devices, weapons, and arms control; medical physics-radiology, ultrasonics, MNR, and photonics. An executive summary and many chapters contain recommendations regarding funding, education, industry participation, small-group university research and large facility programs, government agency programs, and computer database needs.

Source record↗

NASA NTRSDate not supplied

From Research to Reality -- Challenges and Opportunities in Complex System Design

The scope and scale of our interconnected society requires that we view the world through a complex system lens, where numerous parts interact, and emergent behaviors are the norm. Understanding complex systems is critical for decision-making and policy development in domains such as ecological systems, financial markets, supply chains, and global transportation systems, where decision-makers need reliable information to predict the impact of decisions that may play out over decades. Traditional approaches to the research that produces this information are often insufficient, where hypotheses are tested in an isolated environment, and where the results may not carry over to the integrated system. There are a multitude of advancements in system engineering, artificial intelligence, and test and evaluation that are emerging to meet the challenge. Approaches such as agile development, model-based system engineering, design of experiments, large language models, and formal ontologies are providing ways to manage complexity and increase our collective ability to make the changes that we want to see in the world. In this talk I will provide a few examples related to the architecture of the National Airspace System (NAS), where we have investigated the use of large language models, basic formal ontology, and applied category theory to help researchers and system engineers be more effective in this complex design space. Bio: Dr. Ian Levitt’s current research focus is on the complex evolution of the National Airspace System. Prior to joining NASA in 2020, he was with the FAA leading international standards and national laboratory development for the agency. Dr. Levitt earned his PhD in mathematics from Rutgers University in 2009. His mission is to promote a healthy and continuous transformation of society through open information and cooperation.

Ian Levitt↗

DOE OSTI2020

Spatiotemporal Characteristics and Propagation of Summer Extreme Precipitation Events over United States: A Complex Network Analysis

Complex Network (CN) is a graph-theory based depiction of relation shared by various elements of a complex-dynamical system such as the atmosphere. Here we applied the concept of CN to understand the directionality and topological structure of summer extreme precipitation events (SEPEs) over the conterminous United States (CONUS). The SEPEs are calculated based on the 95th percentile daily rainfall at 0.5ox0.5o spatial resolution for CONUS to investigate the multi-dimensional characteristics of precipitation extremes. The derived CN coefficients (e.g., betweenness centrality, clustering coefficient, orientation, and network divergence) reveal important structural and dynamical information about the topology of the SEPEs and improve understanding of the dominant meteorological patterns. The initiation and propagation of SEPEs from the source-zones to the sink-zones are identified. The SEPEs are influenced by topography, dominant wind patterns, and moisture sources in terms of their topological structure and spatial dynamics.

Mondal, Somnath↗

DOE OSTI2021

An automated multi-component gas adsorption system (MC GAS)

The knowledge gap on adsorption of complex mixtures in the literature relative to single component data represents a persistent obstacle to developing accurate process models for adsorption separations. The collection of mixed gas adsorption data is an imminent need for improved understanding of the behavior of adsorbent systems in these diverse adsorption applications. Current approaches to understanding mixture adsorption using predictive theories based on pure component adsorption experiments often fail to capture the behavior of more complex, non-ideal systems. In this work, we present an automated volumetric instrument for the measurement of mixed gas adsorption isotherms. This instrument was validated by comparison to other in-house instruments and data available in the literature, and the binary adsorption measurements were found to be thermodynamically consistent. The automation of this instrument allows for rapid collection of high-quality mixture adsorption data.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Activity Theory Literature Review

Complex challenges across Sandia National Laboratories' (SNL) mission areas underscore the need for systems level thinking, resulting in a better understanding of the organizational work systems and environments in which our hardware and software will be used. SNL researchers have successfully used Activity Theory (AT) as a framework to clarify work systems, informing product design, delivery, acceptance, and use. To increase familiarity with AT, a working group assembled to select key resources on the topic and generate an annotated bibliography. The resources in this bibliography are arranged in six categories: 1) An introduction to AT; 2) Advanced readings in AT; 3) AT and human computer interaction (HCI); 4) Methodological resources for practitioners; 5) Case studies; and 6) Related frameworks that have been used to study work systems. This annotated bibliography is expected to improve the reader's understanding of AT and enable more efficient and effective application of it.

42 ENGINEERING↗

NASA NTRS1997

Dynamics of Numerics & Spurious Behaviors in CFD Computations

The global nonlinear behavior of finite discretizations for constant time steps and fixed or adaptive grid spacings is studied using tools from dynamical systems theory. Detailed analysis of commonly used temporal and spatial discretizations for simple model problems is presented. The role of dynamics in the understanding of long time behavior of numerical integration and the nonlinear stability, convergence, and reliability of using time-marching approaches for obtaining steady-state numerical solutions in computational fluid dynamics (CFD) is explored. The study is complemented with examples of spurious behavior observed in steady and unsteady CFD computations. The CFD examples were chosen to illustrate non-apparent spurious behavior that was difficult to detect without extensive grid and temporal refinement studies and some knowledge from dynamical systems theory. Studies revealed the various possible dangers of misinterpreting numerical simulation of realistic complex flows that are constrained by available computing power. In large scale computations where the physics of the problem under study is not well understood and numerical simulations are the only viable means of solution, extreme care must be taken in both computation and interpretation of the numerical data. The goal of this paper is to explore the important role that dynamical systems theory can play in the understanding of the global nonlinear behavior of numerical algorithms and to aid the identification of the sources of numerical uncertainties in CFD.

Yee, Helen C.↗

DOE OSTI2025

Impacts and emerging research opportunities in Vehicle-Grid Integration for transportation: A review

This review provides a comprehensive examination of Vehicle-Grid Integration (VGI) technologies and their impacts on transportation systems, with a particular emphasis on the transportation-energy nexus. It systematically explores how VGI affects key transportation applications such as charging infrastructure planning, electric vehicle (EV) routing, smart charging coordination, shared mobility, and dynamic pricing. By synthesizing recent literature from both transportation and energy systems perspectives, this study highlights how advanced methodologies, such as reinforcement learning, game theory, and optimization techniques, are used to model the complex interactions between EVs, mobility patterns, and distributed energy systems. Furthermore, the review also identifies critical challenges, including behavioral factors, data limitations, and system scalability. Drawing on these insights, the paper outlines emerging research opportunities to support the design of integrated, resilient, and user-centric VGI solutions that advance sustainable mobility and energy system efficiency.

Charging coordination↗

NASA NTRS2015

SimSup's Loop: A Control Theory Approach to Spacecraft Operator Training

Immersive simulation is a staple of training for many complex system operators, including astronauts and ground operators of spacecraft. However, while much has been written about simulators, simulation facilities, and operator certification programs, the topic of how one develops simulation scenarios to train a spacecraft operator is relatively understated in the literature. In this paper, an approach is presented for using control theory as the basis for developing the immersive simulation scenarios for a spacecraft operator training program. The operator is effectively modeled as a high level controller of lower level hardware and software control loops that affect a select set of system state variables. Simulation scenarios are derived from a STAMP-based hazard analysis of the operator's high and low level control loops. The immersive simulation aspect of the overall training program is characterized by selecting a set of scenarios that expose the operator to the various inadequate control actions that stem from control flaws and inadequate control executions in the different sections of the typical control loop. Results from the application of this approach to the Lunar Atmosphere and Dust Environment Explorer (LADEE) mission are provided through an analysis of the simulation scenarios used for operator training and the actual anomalies that occurred during the mission. The simulation scenarios and inflight anomalies are mapped to specific control flaws and inadequate control executions in the different sections of the typical control loop to illustrate the characteristics of anomalies arising from the different sections of the typical control loop (and why it is important for operators to have exposure to these characteristics). Additionally, similarities between the simulation scenarios and inflight anomalies are highlighted to make the case that the simulation scenarios prepared the operators for the mission.

LADEE↗

NASA NTRS1989

Probabilistic structural analysis methods for select space propulsion system components

The Probabilistic Structural Analysis Methods (PSAM) project developed at the Southwest Research Institute integrates state-of-the-art structural analysis techniques with probability theory for the design and analysis of complex large-scale engineering structures. An advanced efficient software system (NESSUS) capable of performing complex probabilistic analysis has been developed. NESSUS contains a number of software components to perform probabilistic analysis of structures. These components include: an expert system, a probabilistic finite element code, a probabilistic boundary element code and a fast probability integrator. The NESSUS software system is shown. An expert system is included to capture and utilize PSAM knowledge and experience. NESSUS/EXPERT is an interactive menu-driven expert system that provides information to assist in the use of the probabilistic finite element code NESSUS/FEM and the fast probability integrator (FPI). The expert system menu structure is summarized. The NESSUS system contains a state-of-the-art nonlinear probabilistic finite element code, NESSUS/FEM, to determine the structural response and sensitivities. A broad range of analysis capabilities and an extensive element library is present.

Millwater, H. R.↗

DOE OSTI2014

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Possible dynamical explanations for Paltridge's principle of maximum entropy production

Throughout the history of non-equilibrium thermodynamics a number of theories have been proposed in which complex, far from equilibrium flow systems are hypothesised to reach a steady state that maximises some quantity. Perhaps the most celebrated is Paltridge's principle of maximum entropy production for the horizontal heat flux in Earth's atmosphere, for which there is some empirical support. There have been a number of attempts to derive such a principle from maximum entropy considerations. However, we currently lack a more mechanistic explanation of how any particular system might self-organise into a state that maximises some quantity. This is in contrast to equilibrium thermodynamics, in which models such as the Ising model have been a great help in understanding the relationship between the predictions of MaxEnt and the dynamics of physical systems. In this paper we show that, unlike in the equilibrium case, Paltridge-type maximisation in non-equilibrium systems cannot be achieved by a simple dynamical feedback mechanism. Nevertheless, we propose several possible mechanisms by which maximisation could occur. Showing that these occur in any real system is a task for future work. The possibilities presented here may not be the only ones. We hope that by presenting them we can provoke further discussion about the possible dynamical mechanisms behind extremum principles for non-equilibrium systems, and their relationship to predictions obtained through MaxEnt.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Pseudo-fragment approach for extended systems derived from linear-scaling DFT

We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which arc optimized either for the accurate description of pristine, bulk-like Wannier functions, or for the in situ treatment of deformations induced by defective constituents such as boundaries or impurities. Our method enables one to identify the regions of an extended system which require dedicated optimization of the Kohn-Sham degrees of freedom, and provides the user with a reliable estimation of the errors-if any-induced by the locality of the approach. Such a method facilitates on the one hand an effective reduction of the computational degrees of freedom needed to simulate systems at the nanoscale, while in turn providing a description that can be straightforwardly put in relation to effective models, like tight binding Hamiltonians. In conclusion, we present our methodology with SiC nanotube-like cages as a test bed. Nonetheless, the wavelet-based method employed in this paper makes possible calculation of systems with different dimensionalities, including slabs and fully periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗

NASA NTRS2005

Inertial Motion-Tracking Technology for Virtual 3-D

In the 1990s, NASA pioneered virtual reality research. The concept was present long before, but, prior to this, the technology did not exist to make a viable virtual reality system. Scientists had theories and ideas they knew that the concept had potential, but the computers of the 1970s and 1980s were not fast enough, sensors were heavy and cumbersome, and people had difficulty blending fluidly with the machines. Scientists at Ames Research Center built upon the research of previous decades and put the necessary technology behind them, making the theories of virtual reality a reality. Virtual reality systems depend on complex motion-tracking sensors to convey information between the user and the computer to give the user the feeling that he is operating in the real world. These motion-tracking sensors measure and report an object s position and orientation as it changes. A simple example of motion tracking would be the cursor on a computer screen moving in correspondence to the shifting of the mouse. Tracking in 3-D, necessary to create virtual reality, however, is much more complex. To be successful, the perspective of the virtual image seen on the computer must be an accurate representation of what is seen in the real world. As the user s head or camera moves, turns, or tilts, the computer-generated environment must change accordingly with no noticeable lag, jitter, or distortion. Historically, the lack of smooth and rapid tracking of the user s motion has thwarted the widespread use of immersive 3-D computer graphics. NASA uses virtual reality technology for a variety of purposes, mostly training of astronauts. The actual missions are costly and dangerous, so any opportunity the crews have to practice their maneuvering in accurate situations before the mission is valuable and instructive. For that purpose, NASA has funded a great deal of virtual reality research, and benefited from the results.

Source record↗

NASA NTRS2023

Identifying and Documenting Expert Knowledge, A Practical Study of Design Patterns

Globalization, powered by digitization, is increasing technology growth and knowledge transfer rates to levels not seen in the previous 3500 years, obscuring absolute truth and accelerating rates of innovation and production. Competing,or remaining competitive, in this global marketplace requires a learning organization adopt a method of capture, retention, and reuse for demonstrated tacit knowledge to accelerate the development of increasingly complex systems of high quality at a reasonable cost. The architectural theory of Patterns and Pattern Language is a validated methodology for mining tacit domain knowledge from a proven system. This work applies architectural theory to a multi-year development experiment and captures exposed knowledgeas a design patternin a model based systems engineering tool, demonstrating applicability ofdigital engineering initiativesin thedescription and reuse of expert design knowledge.By creating and archiving model based expressions of expert knowledge,a learning organization canimprovepractical decision making and avoid uninformed concept phase decision making

systems engineering↗

DOE OSTI2025

A stress-sensitive precipitate nucleation model beyond classical nucleation theory

The dynamic evolution of precipitates and second phases dictates the strength and stability of most engineering alloys. By design, or as a consequence of thermo-mechanical aging, engineering metals and alloys often form precipitates of second phases when subjecting to diverse thermal and mechanical loads. Precipitation is governed by several factors, including the alloy’s composition, processing/operating temperature, and stresses — either as a result of external loads or from residual stresses. However, state-of-the-art models for precipitate nucleation (i.e., classical nucleation theory) typically lacks consistent method to capture the effects of externally applied and/or internal stresses on nucleation; thereby severely limiting the applicability of these models to complex materials systems and to representative loading scenarios. Here, in this work, we extend upon classical nucleation theory to account for the effect of stresses on precipitation kinetics and thermodynamics. This is achieved via the use of an Eshelbian micromechanics framework keeping track of (i) the stress build up resulting from second phase formation as a function of mechanical load and, (ii) the effects of dislocations on precipitate formation. This new model is applied to σ precipitate in Fe–Cr binary alloys and M 23 C 6 precipitate in 316H stainless steel (SS). Simulations demonstrate the important role of both the remotely applied loads and dislocation pile ups on precipitate nucleation.

36 MATERIALS SCIENCE↗