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DOE OSTI2021

Probing atomic-scale symmetry breaking by rotationally invariant machine learning of multidimensional electron scattering

Abstract The 4D scanning transmission electron microscopy (STEM) method maps the structure and functionality of solids on the atomic scale, yielding information-rich data sets describing the interatomic electric and magnetic fields, structural and electronic order parameters, and other symmetry breaking distortions. A critical bottleneck is the dearth of analytical tools that can reduce complex 4D-STEM data to physically relevant descriptors. We propose an approach for the systematic exploration of 4D-STEM data using rotationally invariant variational autoencoders (rrVAE), which disentangle the general rotation of the object from other latent representations. The implementation of purely rotational rrVAE is discussed as are applications to simulated data for graphene and zincblende structures. The rrVAE analysis of experimental 4D-STEM data of defects in graphene is illustrated and compared to the classical center-of-mass analysis. This approach is universal for probing symmetry-breaking phenomena in complex systems and can be implemented for a broad range of diffraction methods.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152, 174113 (2020)]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz, ensuring the exactness in the expansion limit. In addition, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green’s function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green’s function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green’s function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green’s function approach and other Green’s function approaches in the numerical exact limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

A Model Based Systems Engineering Approach Towards Developing a Rapid Analysis and Trades Environment

In this work, an integrated and end-to-end modeling environment was developed to assess the system-level impacts of evolving requirements and design parameters. Researchers at the Georgia Institute of Technology's Aerospace Systems Design Laboratory (ASDL) collaborated with JPL engineers to develop, implement, and test a modeling environment to assess design changes to a notional Europa Mission called the Jupiter Europa Buzzer (JEB). This environment was developed using a Model-Based Systems Engineering (MBSE) approach and consists of three major components: the Systems Model, the Mission Simulator, and the Web Based Interactive Dashboard. In summary, utilizing this environment in a representative notional end-to-end scenario, performance margins were calculated in hours while maintaining consistent analytical, hardware, and operational assumptions.

Model Based System Engineering↗

NASA NTRS2005

Surrogate-based Analysis and Optimization

A major challenge to the successful full-scale development of modem aerospace systems is to address competing objectives such as improved performance, reduced costs, and enhanced safety. Accurate, high-fidelity models are typically time consuming and computationally expensive. Furthermore, informed decisions should be made with an understanding of the impact (global sensitivity) of the design variables on the different objectives. In this context, the so-called surrogate-based approach for analysis and optimization can play a very valuable role. The surrogates are constructed using data drawn from high-fidelity models, and provide fast approximations of the objectives and constraints at new design points, thereby making sensitivity and optimization studies feasible. This paper provides a comprehensive discussion of the fundamental issues that arise in surrogate-based analysis and optimization (SBAO), highlighting concepts, methods, techniques, as well as practical implications. The issues addressed include the selection of the loss function and regularization criteria for constructing the surrogates, design of experiments, surrogate selection and construction, sensitivity analysis, convergence, and optimization. The multi-objective optimal design of a liquid rocket injector is presented to highlight the state of the art and to help guide future efforts.

Queipo, Nestor V.↗

NASA NTRS1999

Structural Reliability Analysis and Optimization: Use of Approximations

This report is intended for the demonstration of function approximation concepts and their applicability in reliability analysis and design. Particularly, approximations in the calculation of the safety index, failure probability and structural optimization (modification of design variables) are developed. With this scope in mind, extensive details on probability theory are avoided. Definitions relevant to the stated objectives have been taken from standard text books. The idea of function approximations is to minimize the repetitive use of computationally intensive calculations by replacing them with simpler closed-form equations, which could be nonlinear. Typically, the approximations provide good accuracy around the points where they are constructed, and they need to be periodically updated to extend their utility. There are approximations in calculating the failure probability of a limit state function. The first one, which is most commonly discussed, is how the limit state is approximated at the design point. Most of the time this could be a first-order Taylor series expansion, also known as the First Order Reliability Method (FORM), or a second-order Taylor series expansion (paraboloid), also known as the Second Order Reliability Method (SORM). From the computational procedure point of view, this step comes after the design point identification; however, the order of approximation for the probability of failure calculation is discussed first, and it is denoted by either FORM or SORM. The other approximation of interest is how the design point, or the most probable failure point (MPP), is identified. For iteratively finding this point, again the limit state is approximated. The accuracy and efficiency of the approximations make the search process quite practical for analysis intensive approaches such as the finite element methods; therefore, the crux of this research is to develop excellent approximations for MPP identification and also different approximations including the higher-order reliability methods (HORM) for representing the failure surface. This report is divided into several parts to emphasize different segments of the structural reliability analysis and design. Broadly, it consists of mathematical foundations, methods and applications. Chapter I discusses the fundamental definitions of the probability theory, which are mostly available in standard text books. Probability density function descriptions relevant to this work are addressed. In Chapter 2, the concept and utility of function approximation are discussed for a general application in engineering analysis. Various forms of function representations and the latest developments in nonlinear adaptive approximations are presented with comparison studies. Research work accomplished in reliability analysis is presented in Chapter 3. First, the definition of safety index and most probable point of failure are introduced. Efficient ways of computing the safety index with a fewer number of iterations is emphasized. In chapter 4, the probability of failure prediction is presented using first-order, second-order and higher-order methods. System reliability methods are discussed in chapter 5. Chapter 6 presents optimization techniques for the modification and redistribution of structural sizes for improving the structural reliability. The report also contains several appendices on probability parameters.

Grandhi, Ramana V.↗

NASA NTRS1992

Planetary geosciences, 1989-1990

NASA's Planetary Geosciences Programs (the Planetary Geology and Geophysics and the Planetary Material and Geochemistry Programs) provide support and an organizational framework for scientific research on solid bodies of the solar system. These research and analysis programs support scientific research aimed at increasing our understanding of the physical, chemical, and dynamic nature of the solid bodies of the solar system: the Moon, the terrestrial planets, the satellites of the outer planets, the rings, the asteroids, and the comets. This research is conducted using a variety of methods: laboratory experiments, theoretical approaches, data analysis, and Earth analog techniques. Through research supported by these programs, we are expanding our understanding of the origin and evolution of the solar system. This document is intended to provide an overview of the more significant scientific findings and discoveries made this year by scientists supported by the Planetary Geosciences Program. To a large degree, these results and discoveries are the measure of success of the programs.

Zuber, Maria T.↗

NASA NTRS1985

Ground resonance analysis using a substructure modeling approach

A convenient and versatile procedure for modeling and analyzing ground resonance phenomena is described and illustrated. A computer program is used which dynamically couples differential equations with nonlinear and time dependent coefficients. Each set of differential equations may represent a component such as a rotor, fuselage, landing gear, or a failed damper. Arbitrary combinations of such components may be formulated into a model of a system. When the coupled equations are formed, a procedure is executed which uses a Floquet analysis to determine the stability of the system. Illustrations of the use of the procedures along with the numerical examples are presented.

Chen, S. Y.↗

NASA NTRS1984

Ground resonance analysis using a substructure modeling approach

Chen, S.-Y.↗

NASA NTRS1992

Automating sky object classification in astronomical survey images

We describe the application of machine classification techniques to the development of an automated tool for the reduction of a large scientific data set. The 2nd Palomer Observatory Sky Survey is nearly completed. This survey provides comprehensive coverage of the northern celestial hemisphere in the form of photographic plates. The plates are being transformed into digitized images whose quality will probably not be surpassed in the next ten to twenty years. The images are expected to contain on the order of 10(exp 7) galaxies and 10(exp 8) stars. Astronomers wish to determine which of these sky objects belong to various classes of galaxies and stars. The size of this data set precludes manual analysis. Our approach is to develop a software system which integrates the functions of independently developed techniques for image processing and data classification. Digitized sky images are passed through image processing routines to identify sky objects and to extract a set of features for each object. These routines are used to help select a useful set of attributes for classifying sky objects. Then GID3* and O-BTree, two inductive learning techniques, learn classification decision trees from examples. These classifiers will be used to process the rest of the data. This paper gives an overview of the machine learning techniques used, describes the details of our specific application, and reports the initial encouraging results. The results indicate that our approach is well-suited to the problem. The primary benefits of the approach are increased data reduction throughput and consistency of classification. The classification rules which are the product of the inductive learning techniques will form an object, examinable basis for classifying sky objects. A final, not to be underestimated benefit is that astronomers will be freed from the tedium of an intensely visual task to pursue more challenging analysis and interpretation problems based on automatically cataloged data.

Fayyad, Usama M.↗

NASA NTRS1988

A constitutive material model for nonlinear finite element structural analysis using an iterative matrix approach

A unified numerical method for the integration of stiff time dependent constitutive equations is presented. The solution process is directly applied to a constitutive model proposed by Bodner. The theory confronts time dependent inelastic behavior coupled with both isotropic hardening and directional hardening behaviors. Predicted stress-strain responses from this model are compared to experimental data from cyclic tests on uniaxial specimens. An algorithm is developed for the efficient integration of the Bodner flow equation. A comparison is made with the Euler integration method. An analysis of computational time is presented for the three algorithms.

Koenig, Herbert A.↗

NASA NTRS1999

[Component and System Level of the FASTRAC Engine]

The primary activities of Lee & Associates during the period 7/20/99 to 12/31/99 as specified in the referenced Purchase Order has been in direct support of the Advanced Space Technology Program OfFice's Core Propulsion Project. An independent review to assess the program readiness to conduct component and system level testing of the FASTRAC Engine and to proceed into Fabrication has been provided. This was accomplished through the identification of program weaknesses and potential failure areas and where applicable recommended solutions were suggested to the Program Office that would mitigate technical and program risk. The approach taken to satisfy the objectives has been for the contractor to provide a team of experts with relevant experience from past programs and a strong background of experience in the fields critical to the success of the program. The team participated in Test Planning, Test Readiness Reviews for system testing at Stennis Space Center, Anomaly Resolution Reviews, an Operations Audit, and data analysis. This approach worked well in satisfying the objectives and providing the Project Office with valuable information in real time and through monthly reports. During the month of December 1999 the primary effort involved the participation in anomaly resolution and the detailed review of the data from the final H3 and H4 test series performed on the FASTRAC engine in the b-2 Horizontal Test Facility at Stennis. The more significant findings and recommendations from this review are presented in this report.

Source record↗

DOE OSTI2020

Regression Based Approach for Robust Finite Element Analysis on Arbitrary Grids. LDRD Final Report

This report summarizes the work performed under a one-year LDRD project aiming to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. In this project, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality. At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5x improvement in accuracy and allows for taking an 8x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method. The report concludes with a brief summary of ongoing projects and collaborations that utilize or extend the products of this work.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2006

Analysis of Membrane Lipids of Airborne Micro-Organisms

A method of characterization of airborne micro-organisms in a given location involves (1) large-volume filtration of air onto glass-fiber filters; (2) accelerated extraction of membrane lipids of the collected micro-organisms by use of pressurized hot liquid; and (3) identification and quantitation of the lipids by use of gas chromatography and mass spectrometry. This method is suitable for use in both outdoor and indoor environments; for example, it can be used to measure airborne microbial contamination in buildings ("sick-building syndrome"). The classical approach to analysis of airborne micro-organisms is based on the growth of cultureable micro-organisms and does not provide an account of viable but noncultureable micro-organisms, which typically amount to more than 90 percent of the micro-organisms present. In contrast, the present method provides an account of all micro-organisms, including cultureable, noncultureable, aerobic, and anaerobic ones. The analysis of lipids according to this method makes it possible to estimate the number of viable airborne micro-organisms present in the sampled air and to obtain a quantitative profile of the general types of micro-organisms present along with some information about their physiological statuses.

MacNaughton, Sarah↗

DOE OSTI2024

Measurement-Based Approach for Inertia-Trend Analysis of the US Western Interconnection

Rising deployment of inverter-based resources (IBRs), characterized by a lack of rotating mass, is decreasing the total inertia of the system. This can lead to an increased Rate of Change of Frequency (RoCoF) during the disturbance and false activation of protective devices. There is a need to assess the inertia over the past decade amidst the evolving landscape of renewable energy sources to develop strategies for integrating energy storage, enhancing resilience measures, and ensuring the stable and reliable operation of the grid. Therefore, a realistic assessment of the inertia trend using a measurement-based approach that addresses the limitations of existing models is proposed. An inertia study of the Western Interconnection in the United States is performed utilizing the data from 2013 to 2022, obtained from FNET/ GridEye network. The three-second RoCoF time window is chosen for the study as it showed an optimum balance between a strong correlation with the power imbalance (ΔP) and minimum inclusion of primary response from governor. The obtained inertia trend result shows a small percentage declination of inertia over the decade. By examining the result alongside a generation mix graph, insights are gained into the dynamic interplay between shifting energy landscape and system inertia.

Dulal, Saurav↗

NASA NTRS1991

Analysis of gravity-induced particle motion and fluid perfusion flow in the NASA-designed rotating zero-head-space tissue culture vessel

The gravity induced motions, through the culture media, is calculated of living tissue segments cultured in the NASA rotating zero head space culture vessels. This is then compared with the media perfusion speed which is independent of gravity. The results may be interpreted as a change in the physical environment which will occur by operating the NASA tissue culture systems in actual microgravity (versus unit gravity). The equations governing particle motions which induce flows at the surface of tissues contain g terms. This allows calculation of the fluid flow speed, with respect to a cultured particle, as a function of the external gravitational field strength. The analysis is approached from a flow field perspective. Flow is proportional to the shear exerted on a structure which maintains position within the field. The equations are solved for the deviation of a particle from its original position in a circular streamline as a function of time. The radial deviation is important for defining the operating limits and dimensions of the vessel because of the finite radius at which particles necessarily intercept the wall. This analysis uses a rotating reference frame concept.

Wolf, David A.↗

DOE OSTI2020

Evaluation of Hybrid FPOG Applications in Regulated and Deregulated Markets Using HERON

Recent changes in the U.S. energy market, such as low natural gas prices and increased electricity production for variable renewable energy (VRE) sources, have led to an economic crisis for existing light-water reactor (LWR) nuclear power plants (NPP). Many owners and operators of LWRs have elected to decommission these plants rather than continue using them as consistent sources of clean baseload power. This has led to exploration of various possibilities to increase the economic viability of these units, including market restructuring to monetize benefits LWRs already provide to the grid through ancillary markets, load following and economic dispatch, and possible integration of secondary systems directly to the NPP for production of additional products through technologies such as hydrogen electrolysis or water desalination. Previous studies have considered the technologies associated with these Integrated Energy Systems (IES) activities, and the analysis of markets for these secondary products. To analyze the economic viability of various system configurations including IES, especially given the uncertainty surrounding load demand, electricity prices, and the availability of VRE resources, the stochastic technoeconomic analysis package HERON (Heuristic Energy Resource Optimization Network) was released earlier this year as an extension of the risk analysis framework RAVEN (Risk Analysis Virtual Environment). HERON focuses foremost on making the complex uncertainty quantification analysis tools approachable for energy systems analysts, also providing general dispatch optimization algorithms for those workflows. HERON continues to be improved and tested as a significant part of the IES viability analyses performed in this work. HERON is not a capacity expansion model. To consider market and grid energy system development in a variety of scenarios, HERON is best used in coupling with modelling tools such as US-REGEN, which sacrifice some of the uncertainty analysis and resolution of HERON's modelling for the ability to efficiently predict the change in the grid energy system's profile due to economic drivers over decades. HERON can then use this information to explore the economic viability of introducing changes to the predicted outcomes, such as the introduction of an IES. In this work, experts at EPRI using US-REGEN provide six projection scenarios for use in HERON stochastic technoeconomic analysis (STEA) in considering the options available for increasing LWR economic viability through introduction of a hydrogen-centric IES using a high-temperature steam electrolysis plant (HTSE), hydrogen storage, and a constant-rate contracted hydrogen consumer. The results obtained are differential in nature; they do not report expected profits for any configuration, but rather report on the possible increase in the NPV of a configuration with respect to a baseline no-IES configuration. Due to the uncertainty captured in the variable net load of the systems, there is likewise uncertainty in the mean values reported. We consider this viability both in terms of a regulated market, where the energy producers and IES are owned and operated by single entity, as well as a deregulated market, where the IES chooses its bid for electricity generation and is then dispatched by the grid system operator. Results indicate that for deregulated markets, the inclusion of the IES is often statistically beneficial. This is especially true in policies that are not favorable towards nuclear, as nuclear is less often dispatched and is forced to deal with frequent idle capacity. In the nominal case as well as the case of carbon tax policies, inclusion of the IES clearly benefited the economic performance of the NPP. In the regulated case, however, there was a trend towards minimizing the IES, likely due to the optimal sizing performed by US-REGEN of the NPP within the system as well as the lack of penalty for idle capacity at the NPP in the regulated market analyses.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis

Direct air capture (DAC) materials enable the removal of CO 2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO 2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray and neutron diffraction data combined with quantum crystallographic analysis. This approach bridges theoretical and experimental data by quantifying electron density distributions and revealing how hydrogen bonds stabilize CO 2 -derived carbonate phases and may influence the desorption behavior. We identify distinct hydrogen-bonding environments in two crystalline carbonate phases: P1, a transient kinetic product, and P3, a thermodynamically stable phase. Multipolar refinement and electrostatic potential and multipole moment calculations precisely map electron density distributions, revealing key hydrogen bonds involved in CO 2 capture. Topological analysis of electron density highlights a cooperative hydrogen-bonding network in the thermodynamically favored P3 phase, where enhanced electron density delocalization and water-mediated interactions contribute to a more stable lattice. Energetic analyses confirm that stronger hydrogen bonding networks enhance the stability of P3 with a binding energy of −607.0 kJ/mol and greater lattice stability (−847.3 kJ/mol) compared to P1 (−302.5 and −571.0 kJ/mol, respectively). Electrostatic potential maps further illustrate polarization patterns that may influence the stability of the binding of CO 2 and release conditions. These findings establish a direct experimental framework for linking electron density distributions to intermolecular interactions in DAC materials, providing a rational design strategy for optimizing sorbents with improved CO 2 capture efficiency and reduced energy demands.

Electron density↗

DOE OSTI2022

Approach to Precision and Bias Analysis of Interlaboratory Salt Study Results

An interlaboratory study of salt properties measurements was initiated in 2020 by Raluca Scarlatt of UC Berkley and Jake McMurray of Oak Ridge National Laboratory as a DOE-funded NEUP project. The objective of what is referred to as the interlaboratory salt study (ISS) was to assess the quality of molten salt property data and develop consensus standard methods for measuring key property values. Unlike many interlaboratory studies in which the precision of applying a well-defined and well-constrained method is measured, the methods used to measure property values were not specified nor were the measurement conditions controlled. Instead, the approach was to engage participants in measuring the property values of two commonly-used salt mixtures by using any desired measurement techniques. By including measurements made using the same and different methods across institutions, the precisions achieved using specific techniques can be assessed as well as the confidence in the values measured using different techniques. Details of the calibrations and uncertainty provided by the participants will be useful in establishing a best practice for the application of each technique to molten salts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗