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NASA NTRS1992

The presence of field geologists in Mars-like terrain

Methods of ethnographic observation and analysis have been coupled with object-oriented analysis and design concepts to begin the development of a clear path from observations in the field to the design of virtual presence systems. The existence of redundancies in field geology and presence allowed for the application of methods for understanding complex systems. As a result of this study, some of these redundancies have been characterized. Those described are all classes of continuity relations, including the continuities of continuous existence, context-constituent continuities, and state-process continuities. The discussion of each includes statements of general relationships, logical consequences of these, and hypothetical situations in which the relationships would apply. These are meant to aid in the development of a theory of presence. The discussion also includes design considerations, providing guidance for the design of virtual planetary exploration systems and other virtual presence systems. Converging evidence regarding continuity in presence is found in the nature of psychological dissociation. Specific methodological refinements should enhance ecological validity in subsequent field studies, which are in progress.

Mcgreevy, Michael W.↗

NASA NTRS2018

A Prognostic Launch Vehicle Probability of Failure Assessment Methodology for Conceptual Systems Predicated on Human Causal Factors

Create an improved method to calculate reliability of a conceptual launch vehicle system prior to fabrication by using historic data of actual root causes of failures. While failures have unique "proximate causes", there are typically a finite amount of common "root causes". Heretofore launch vehicle reliability evaluation typically hardware-centric statistical analyses, while most root causes of failures are been shown to be human-centric. A method based on human-centric root causes can be used to quantify reliability assessments and focus proposed actions to mitigate problems. Existing methods have been optimistic in their projections of launch vehicle reliability compared to actuals. Hypothesis: reliability of a conceptual launch vehicle can be more accurately evaluated based on a rational, probabilistic approach using past failure assessment teams' findings predicated on human-centric causes."Human Reliability Analysis Methods Selection Guidance for NASA"Chandler F.T., et al., NASA HQ/OSMA study group, July 2006. Outside HRA experts from academia, other federal labs, and the private sector. 50 system reliability methods considered, fourteen selected for further study, four finally selected as best suited for human spaceflight. Probabilistic Risk Analysis (PRA) + Human Reliability Analysis (HRA) enabled incorporating effects and probabilities of human errors. While four down-selected methods deemed appropriate for failure assessment, it did not appear that these methods could be concisely applied to perform major system-wide assessment of probability of failure of a conceptual design without becoming unwieldy."Engineering a Safer World", Detailed, comprehensive study external to NASA Leveson N. G., MIT, 2011.Systems-Theoretic Accident Model and Processes (STAMP). All-encompassing accident model based on systems theory analyzed accidents after they occurred and created approaches to prevent occurrence in developing systems not focused on failure prevention per se, but rather reducing hazards by influencing human behavior through use of constraints, hierarchical control structures, and process models to improve system safetySystem Theoretic Process Analysis (STPA) addresses predictive part of problem (a "hazard analysis"). Includes all causal factors identified in STAMP: "...design errors, software flaws, component interaction accidents, cognitively complex human decision-making errors, and social organizational and management factors contributing to accidents" can guide design process rather than require it to exist before-hand did not appear capable of concise application for system-wide assessment of probability of failure of a conceptual design without becoming unwieldy.

Williams, Craig H.↗

DOE OSTI2020

Active learning for robust, high-complexity reactive atomistic simulations

Machine learned reactive force fields based on polynomial expansions have been shown to be highly effective for describing simulations involving reactive materials. Nevertheless, the highly flexible nature of these models can give rise to a large number of candidate parameters for complicated systems. In these cases, reliable parameterization requires a well-formed training set, which can be difficult to achieve through standard iterative fitting methods. In this paper, we present an active learning approach based on cluster analysis and inspired by Shannon information theory to enable semi-automated generation of informative training sets and robust machine learned force fields. The use of this tool is demonstrated for development of a model based on linear combinations of Chebyshev polynomials explicitly describing up to four-body interactions, for a chemically and structurally diverse system of C/O under extreme conditions. We show that this flexible training database management approach enables development of models exhibiting excellent agreement with Kohn–Sham density functional theory in terms of structure, dynamics, and speciation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Anisotropic interactions for continuum modeling of protein–membrane systems

In this work, a model for anisotropic interactions between proteins and cellular membranes is proposed for large-scale continuum simulations. The framework of the model is based on dynamic density functional theory, which provides a formalism to describe the lipid densities within the membrane as continuum fields while still maintaining the fidelity of the underlying molecular interactions. Within this framework, we extend recent results to include the anisotropic effects of protein–lipid interactions. As applications, we consider two membrane proteins of biological interest: a RAS–RAF complex tethered to the membrane and a membrane embedded G protein-coupled receptor. A strong qualitative and quantitative agreement is found between the numerical results and the corresponding molecular dynamics simulations. Combining the scope of continuum level simulations with the details from molecular level particle simulations enables research into protein–membrane behaviors at a more biologically relevant scale, which crucially can also be accessed via experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2022

Uncertainty Models for the Hybrid Parametric Variation Method of Uncertainty Quantification; Analysis

There is some level of uncertainty in every finite element model (FEM), which flows to a level of uncertainty in predicted results. The purpose of uncertainty quantification (UQ) is to provide statistical bounds on prediction accuracy based on model uncertainty. This is distinct from model updating, which attempts to modify models to improve their accuracy. UQ does not improve the accuracy of models, but accepts that the models are inherently inaccurate and attempts to quantify the impact of that inaccuracy on predicted results. Previously, an alternate method for UQ, called the Hybrid Parametric Variation (HPV) method, was applied to Space Launch System (SLS) Hurty/Craig-Bampton (HCB) components to predict system-level statistics for launch vehicle attitude control transfer functions and core stage section loads due to buffet. The HPV method combines a parametric variation of the HCB fixed-interface (FI) modal frequencies with a nonparametric variation (NPV) method that randomly varies the HCB mass and stiffness matrices as Wishart random matrix distributions using random matrix theory (RMT). Alternatively, the most common method for modeling uncertainty in the structural dynamics community is a parametric approach, which varies physical parameters in the model. However, there are several disadvantages associated with the parametric method. Determining a reduced set of parameters that have a significant impact on the system response can be time consuming, and the selected parameter probability distributions are rarely reliably known. Therefore, in practice, the parameters are surrogates for the actual errors, and the link to parameter uncertainty is unknown. Another major drawback is that the uncertainty that can be represented is limited to the form of the nominal FEM. It is the experience of the authors that based on numerous aerospace programs, almost all FEM errors are in form rather than parameter values. This hypothesis is supported by the observation of the authors that it is almost never possible to ‘tune’ a FEM to match modal test results by only modifying model parameters. Model-form uncertainty cannot be directly represented by FEM input parameters nor included in a parametric approach. However, model-form uncertainty can be modeled using RMT, where a probability distribution is developed for the matrix ensemble of interest. The major advantage of the NPV method is that it covers errors in model form. The HPV method anchors uncertainty at the HCB component level to component modal test results by matching the HCB and test modes based on mode descriptions or other methods, and then applying differing levels of frequency variation. The specific variations depend on the confidence to which a component FEM has been validated through modal testing. The NPV method is layered on the frequency variation to match modal test self-orthogonality and cross-orthogonality (XO) results. Once the component uncertainty models are identified, they are assembled, and the uncertainty is propagated to the system level using a Monte Carlo (MC) analysis approach that generates statistics for system-level predictions This provides a UQ method that can be traced to test data, which can be updated as additional data and improved correlated models become available. The purpose of this paper is to collect and present all of the theory for HPV that has been previously published in reports and papers and to present examples of its application. Specifically, component uncertainty models based on the dispersion of corresponding mass and stiffness matrices using proposed test/analysis correlation metrics are investigated. The first example is purely academic so that the true answers are known, and the validity of the HPV method and the corresponding uncertainty models can be determined. The purpose of this paper is to collect and present all of the theory for HPV that has been previously published in reports and papers and to present examples of its application. Specifically, component uncertainty models based on the dispersion of corresponding mass and stiffness matrices using proposed test/analysis correlation metrics are investigated. The first example is purely academic so that the true answers are known, and the validity of the HPV method and the corresponding uncertainty models can be determined. The second example is an application to a component that is design specific to the SLS. Based on this work and other assessments, the HPV method provides another tool to the toolset used for complex system UQ analysis. From experience gathered to date using the HPV method, additional design specific applications must be investigated to provide further confidence in the validity of the HPV method of UQ analysis.

Uncertainty quantification↗

DOE OSTI2022

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Kohn–Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn–Sham density functional theory that works for strongly correlated systems. Here we test KSR for a weak correlation. We propose spin-adapted KSR (sKSR) with trainable local, semilocal, and nonlocal approximations found by minimizing density and total energy loss. We assess the atoms-to-molecules generalizability by training on one-dimensional (1D) H, He, Li, Be, and Be 2+ and testing on 1D hydrogen chains, LiH, BeH 2 , and helium hydride complexes. The generalization error from our semilocal approximation is comparable to other differentiable approaches, but our nonlocal functional outperforms any existing machine learning functionals, predicting ground-state energies of test systems with a mean absolute error of 2.7 mH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

Hydrogen interactions with metals

Review of the literature on the nature and extent of hydrogen interactions with metals and the role of hydrogen in metal failure. The classification of hydrogen-containing systems is discussed, including such categories as covalent hydrides, volatile hydrides, polymeric hydrides, and transition metal hydride complexes. The use of electronegativity as a correlating parameter in determining hydride type is evaluated. A detailed study is made of the thermodynamics of metal-hydrogen systems, touching upon such aspects as hydrogen solubility, the positions occupied by hydrogen atoms within the solvent metal lattice, the derivation of thermodynamic functions of solid solutions from solubility data, and the construction of statistical models for hydrogen-metal solutions. A number of theories of hydrogen-metal bonding are reviewed, including the rigid-band model, the screened-proton model, and an approach employing the augmented plane wave method to solve the one-electron energy band problem. Finally, the mechanism of hydrogen embrittlement is investigated on the basis of literature data concerning stress effects and the kinetics of hydrogen transport to critical sites.

Mclellan, R. B.↗

NASA NTRS1988

Decentralized adaptive control of robot manipulators with robust stabilization design

Due to geometric nonlinearities and complex dynamics, a decentralized technique for adaptive control for multilink robot arms is attractive. Lyapunov-function theory for stability analysis provides an approach to robust stabilization. Each joint of the arm is treated as a component subsystem. The adaptive controller is made locally stable with servo signals including proportional and integral gains. This results in the bound on the dynamical interactions with other subsystems. A nonlinear controller which stabilizes the system with uniform boundedness is used to improve the robustness properties of the overall system. As a result, the robot tracks the reference trajectories with convergence. This strategy makes computation simple and therefore facilitates real-time implementation.

Yuan, Bau-San↗

NASA NTRS2011

High-Tc Superconducting Bolometer Noise Measurement Using Low Noise Transformers - Theory and Optimization

Care must always be taken when performing noise measurements on high-Tc superconducting materials to ensure that the results are not from the measurement system itself. One situation likely to occur is with low noise transformers. One of the least understood devices, it provides voltage gain for low impedance inputs (< 100 ), e.g., YBaCuO and GdBaCuO thin films, with comparatively lower noise levels than other devices for instance field effect and bipolar junction transistors. An essential point made in this paper is that because of the complex relationships between the transformer ports, input impedance variance alters the transformer s transfer function in particular, the low frequency cutoff shift. The transfer of external and intrinsic transformer noise to the output along with optimization and precautions are treated; all the while, we will cohesively connect the transfer function shift, the load impedance, and the actual noise at the transformer output.

Aslam, Shahid↗

DOE OSTI2024

Determination of Vibrational Motions Driving Photoinduced Electron Transfer Reactions in Molecular Crystals and Organic Thin Films

The objective of this research is to develop an understanding of how nuclear motions can be used to drive and control photo-induced charge transfer and singlet fission reactions in molecular crystals and thin films. By following the structural evolution of reacting molecules and nanostructures on the timescale of their nuclear motion, we will determine what interplay of nuclear coordinates is most efficient in driving electron transfers, a necessary first step in most photovoltaic and photocatalytic processes. We will identify which nuclear coordinates effectively promote desirable electron transfer processes, or ineffectively dissipate photon energy into unwanted thermal energy, thus guiding the design and implementation of molecular systems tailored for high efficiency processes. Specifically, we aim to identify which nuclear coordinates are responsible for driving electron transfer and singlet fission reactions at different points along the reaction coordinate, particularly in regimes which deviate from Marcus theory predictions. We will do so by investigating systems with electron transfer and singlet fission occurring from non-thermalized states due to strong donor-acceptor electronic coupling. First, we will prove that specific vibrational modes are responsible for charge transfer processes in molecular crystals. Secondly, we will investigate how vibrational coherences and specific nuclear motions can be used to drive high yield singlet fission processes. Finally, we will determine how complex film morphology affects long-range charge transport, a key limiting factor in our ability to make gains in efficiency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1975

Theoretical investigations of plasma processes in the ion bombardment thruster

A physical model for a thruster discharge was developed, consisting of a spatially diverging plasma sustained electrically between a small ring cathode and a larger ring anode in a cylindrical chamber with an axial magnetic field. The associated boundary-value problem for the coupled partial differential equations with mixed boundary conditions, which describe the electric potential and the plasma velocity fields, was solved in closed form. By means of quantum-mechanical perturbation theory, a formula for the number S(E) of atoms sputtered on the average by an ion of energy E was derived from first principles. The boundary-value problem describing the diffusion of the sputtered atoms through the surrounding rarefied electron-ion plasma to the system surfaces of ion propulsion systems was formulated and treated analytically. It is shown that outer boundary-value problems of this type lead to a complex integral equation, which requires numerical resolution.

Wilhelm, H. E.↗

NASA NTRS1987

Nonlinear flight test trajectory controllers for aircraft

Flight test trajectory control systems are designed to enable the pilot to follow complex trajectories for evaluating an aircraft within its known flight envelope and to explore the boundaries of its capabilities. Previous design approaches were baed on linearized aircraft models necessitating a large amount of data storage along with gain schedules. In this paper, the synthesis of nonlinear flight test trajectory controllers for a fixed-wing aircraft is described. This approach uses singular perturbation theory and the recently developed theory of prelinearizing transformations. These controllers do not require gain scheduling for satisfactory operation, can be used in arbitrarily nonlinear maneuvers, and are mechanized with a direct, noniterative analytic solution.

Menon, P. K. A.↗

DOE OSTI2022

Learning Distributed Geometric Koopman Operator for Sparse Networked Dynamical Systems

Koopman operator theory provides an alternative to study nonlinear networked dynamical systems by mapping the state space to an abstract higher dimensional space where the system evolution is linear. Recent works show the application of graph neural networks (GNNs) to learn state to object-centric embeddings and achieve centralized block-wise computation of Koopman operator (KO) under additional assumptions on the underlying agents properties and constraints on the KO structure. However, the computational complexity of learning the Koopman increases exponentially for networked systems where the number of possible system states grows in a combinatorial fashion with the number of nodes. The learning challenge is further amplified for sparse networks by two factors: 1) sample sparsity for learning the Koopman operator in the non-linear space, and 2) the divergence in the dynamics of individual nodes or from one subgraph to another. Our work aims to address these challenge by formulating the representation learning of networked dynamical systems into a multi-agent paradigm and learning the Koopman operator in a distributive manner. The computational as well as performance advantages of distributed Koopman is predominant for sparse networks whereas for fully connected networks, it is shown to coincide with the centralized one. The empirical study on rope system, network of oscillators and a synthetic power system show comparable and superior performance along with computational benefits with the state-of-the-art methods.

Mukherjee, Sayak↗

NASA NTRS1959

Longitudinal Laminar Flow Between Cylinders Arranged in Regular Array

The increasing complexity of heat transfer and process situations which involve fluid flow has demanded the frequent use of flow passages of unusual geometrical configuration. The present investigation is concerned with one such novel configuration, namely the longitudinal flow between solid cylindrical rods which are arranged in regular array. A schematic diagram of the situation under study. The rods may be located either in triangular or square array. The flow will be taken to be laminar and fully developed. The aim of this analysis is to determine the pressure drop, shear stress, and velocity-distribution characteristics of the system. The starting point of this study is the basic law of momentum conservation. The resulting differential equation has been solved in an approximate, but almost exact, manner by the use of truncated trigonometric series. Results are obtained over a wide range of porosity values for both the triangular and square arrays. Heat transfer has not been considered. The configuration under investigation has potential application in compact heat exchangers for nuclear reactors and other situations. Further the results should also be of interest in the theory of flow through unconsolidated porous beds (ia, 9a). The only related analytical work known to the authors is that of Emersleben (S), who considered only the square array. His rather involved solution, based on complex zeta functions, appears to be valid only at high porosities. Experiments covering a porosity range of 0.093 to 0.984 have been made by Sullivan (4) using parallel-oriented fibers, most of the tests being for fibers in random array. These previous investigations will be compared with the present theory in a later section.

Sparrow, E. M.↗

DOE OSTI2021

Operando X-ray Diffraction Studies of the Mg-Ion Migration Mechanisms in Spinel Cathodes for Rechargeable Mg-Ion Batteries

A promising high-voltage spinel oxide cathode material MgCrMnO 4 with 18% Mg/Mn inversion was synthesized successfully. A new custom operando battery device was designed to study the cation migration mechanisms of the MgCrMnO 4 cathode using 0.1 M Mg(TPFA) 2 electrolyte dissolved in triglyme and activated carbon as the anode. For the first time in multivalent batteries, high-quality operando diffraction data enabled the accurate quantification of cation contents in the host structure. Besides the exceptional reversibility of 12% Mg 2+ insertion in Mg 1- x CrMnO 4 ( x ≤ 1), a partially reversible insertion of excess Mg 2+ during overdischarging was also observed. Moreover, the insertion/extraction reaction was experimentally shown to be accompanied by a series of cation redistributions in the spinel framework, which were further supported by density functional theory calculations. Furthermore, the inverted Mn is believed to be directly involved in the cation migrations, which would cause voltage hysteresis and irreversible structural evolution after overdischarging. Tuning the Mg/Mn inversion rate could provide a direct path to further optimize spinel oxide cathodes for Mg-ion batteries, and more generally, the operando techniques developed in this work should play a key role in understanding the complex mechanisms involved in multivalent ion insertion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes

Composite polymer electrolytes (CPEs) offer a promising pathway to safer and higher energy density electrochemical energy storage yet optimizing interfacial ion transport remains a critical challenge due to high resistances and a lack of understanding of the complex interfacial electrostatic interactions. This work investigates the mechanistic origins of the interfacial ion transport enhancement in single-ion conducting (SIC) polymer electrolytes filled with A-site disordered perovskite LaxMyTiOz (LMTO) (M = Li, Na, K) nanorods. By integrating Density Functional Theory (DFT) with broadband dielectric spectroscopy (BDS) and pulsed-field-gradient NMR (PFG-NMR), we analyze the ion transport behavior in Li-based and Na-based SIC systems containing compositionally distinct LMTO fillers (LMTO800 and LMTO900). Specifically, we introduce the site-to-site energy difference (ΔE) descriptor, which extends beyond single-site descriptors such as adsorption energy and ion binding energies. We demonstrate that ΔE together with ion binding energies provide a more comprehensive picture of the energy landscape at the polymer–ceramic interface. The combined DFT and experimental results show that A-site doping in the ceramic filler can effectively modulate ΔE and ion binding energies, creating a favorable potential energy landscape that promotes enhanced ion transport along the interface. This comprehensive study illustrates the impact of ceramic compositional tuning on interfacial ion transport and provides materials design rules towards real-world applications.

B shepard, Lauren [Pennsylvania State University]↗

DOE OSTI2026

Few is different: deciphering many-body dynamics in mesoscopic quantum gases

Emergent macroscopic descriptions of matter, such as hydrodynamics, are central to our description of complex physical systems across a wide spectrum of energy scales. The conventional understanding of these many-body phenomena has recently been shaken by a number of experimental findings. Collective behavior of matter has been observed in mesoscopic systems, such as high-energy hadron–hadron collisions, or ultracold gases with only a few strongly interacting fermions. In such systems, the separation of scales between macroscopic and microscopic dynamics (at the heart of any effective theory) is inapplicable. To address the conceptual challenges that arise from these observations and explore the universality of emergent descriptions of matter, the EMMI Rapid Reaction Task Force was assembled. This document summarizes the RRTF discussions on recent theoretical and experimental advances in this rapidly developing field. Leveraging technological breakthroughs in the control of quantum systems, we can now quantitatively explore what it means for a system to exhibit behavior beyond the sum of its individual parts. In particular, the report highlights how the (in)applicability of hydrodynamics and other effective theories can be probed across three principal frontiers: the size frontier, the equilibrium frontier, and the interaction frontier.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

The effect of gravity modulation on thermosolutal convection in an infinite layer of fluid

The effect of time-periodic vertical gravity modulation on the onset of thermosolutal convection in an infinite horizontal layer with stress-free boundaries is investigated using Floquet theory for the linear stability analysis. Situations for which the fluid layer is stably stratified in either the fingering or diffusive regimes of double-diffusive convection are considered. Results are presented both with and without steady background acceleration. Modulation may stabilize an unstable base solution or destabilize a stable base solution. In addition to synchronous and subharmonic response to the modulation frequency, instability in the double diffusive system can occur via a complex conjugate mode. In the diffusive regime, where oscillatory onset occurs in the unmodulated system, regions of resonant instability occur and exhibit strong coupling with the unmodulated oscillatory frequency. The response to modulation of the fundamental instability of the unmodulated system is described both analytically and numerically; in the double-diffusive system this mode persists under subcritical conditions as a high-frequency lobe.

Saunders, B. V.↗