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DOE OSTI2020

Mapping valence electron distributions with multipole density formalism using 4D-STEM

Recent advancement in aberration correction and detector technology opened a door to various applications using 4D-STEM, which yields a diffraction pattern for each scanning position within a crystal unit-cell in scanning transmission electron microscopy (STEM) and generates incredible amounts of data in momentum space. Currently 4D-STEM analysis relies on the center-of-mass of the diffraction patterns in electric field and charge density mapping. It only derives the total projected charge density and is limited to phase objects, e.g. extremely thin samples. Here, we propose a new analytical method to accurately map aspherical valence electron distributions with atom-centered multipolar functions formalism using the whole 4D-STEM dataset. We demonstrate that, with the full dynamical calculations for various sample thicknesses, the method is sensitive not only to the miniscule charge transfer, but also to the atomic site symmetry and aspherical electron orbitals. The process of the refinement is much more robust and reliable than quantitative convergent beam electron diffraction.

4D-STEM↗

NASA NTRS2022

Line Coupling and Line Mixing Effects on Calculated Widths of Symmetric-Top Molecules With the k-Degeneracy: A Theoretical Study of N 2 -, O 2 -, and Air-Broadened Lines of CH 3 I

Calculations of the N 2 -, O 2 - and air-broadened widths, together with their temperature dependence exponents have been made for transitions of CH 3 I in the v 5 and v 6 bands. The calculations are based on a semi-classical line shape formalism developed by the current authors through modifying and refining the Robert-Bonamy formalism. In recent years, we have applied this formalism for linear molecules, symmetric-top molecules with inversion symmetry, and asymmetric-top molecules. For symmetric-top molecules with the k degeneracy such as CH 3 I, the formalism has a new feature. In this case, one should consider each of the CH 3 I transitions labeled by k i or ƒ ≠ 0 as a doublet. Then, one needs to consider the effects of the line mixing process between these two components. Comparisons of our theoretical predictions with some data available demonstrate a very reasonable agreement. Finally we propose new experiments at higher perturber pressures that would enable one to check the theoretically calculated relaxation matrices and to extend the analysis to the interdoublet mixing effects.

Line coupling↗

DOE OSTI2025

Using the optimal combined index weight ratio to improve the probability of anomaly detection in big area additive manufacturing

Big Area Additive Manufacturing (BAAM) of composites requires significant time, energy, and material, so it is critical to reduce production inefficiencies to make functional parts without multiple iterations. Statistical process control coupled with Principal Component Analysis (PCA) is a powerful technique that provides a quick, computationally inexpensive, and intuitive way for operators to detect defects that form in a manufacturing process without massive datasets. Recently, a combined index that is a weighted sum of the Hotelling's T 2 and squared residual error statistics has been proposed that can be monitored in one chart, improving interpretation accuracy and simplicity. However, the literature does not offer a formal method to optimise the weights. Here, we introduce two new approaches to the traditional weight selection approach using simulated and BAAM image data. Approach 1 uses a theoretically motivated optimum inspired by probabilistic principal component analysis. Approach 2 systematically varies the ratio of the weights to find the optimum. We show that approach 1 delivers optimal anomaly detection performance in select cases while approach 2 fares better in practice. Surprisingly, we also show that choosing a more complex PCA model has a minimal negative impact on anomaly detection performance compared to a more simplistic model.

3-dimensional printing↗

NASA NTRS2005

Real-Time System Verification by Kappa-Induction

We report the first formal verification of a reintegration protocol for a safety-critical, fault-tolerant, real-time distributed embedded system. A reintegration protocol increases system survivability by allowing a node that has suffered a fault to regain state consistent with the operational nodes. The protocol is verified in the Symbolic Analysis Laboratory (SAL), where bounded model checking and decision procedures are used to verify infinite-state systems by k-induction. The protocol and its environment are modeled as synchronizing timeout automata. Because k-induction is exponential with respect to k, we optimize the formal model to reduce the size of k. Also, the reintegrator's event-triggered behavior is conservatively modeled as time-triggered behavior to further reduce the size of k and to make it invariant to the number of nodes modeled. A corollary is that a clique avoidance property is satisfied.

Pike, Lee S.↗

NASA NTRSDate not supplied

A Provably Correct Floating-Point Implementation of Well Clear Avionics Concepts

The NASA DAIDALUS library provides formal definitions for Detect-and-Avoid avionics concepts such as when an aircraft is well-clear with respect to the surrounding air traffic, i.e., it does not operate in such proximity to create a collision hazard. While several properties are proven correct for DAIDALUS assuming ideal real number arithmetic, an actual implementation that uses floating-point numbers may behave unexpectedly because of round-off errors and run-time exceptions. This paper presents an experience report on the application of a formal methods toolchain to extract and verify floating-point C code from a real-valued specification of the well-clear module of DAIDALUS. This toolchain comprises the PVS theorem prover, the PRECiSA floating-point analyzer and code generator, and the Frama-C analysis suite. The generated code is automatically instrumented to detect when the control flow of the floating-point program may diverge from the ideal real number specification, and it is annotated with contracts that state the maximum accumulated round-off error. The absence of overflows is also formally verified for the generated code. In order to apply the toolchain to an industrial case study such as DAIDALUS, a formally verified pre-processing of the input specification is performed, which includes a program slicing and several semantic-preserving simplifications.

Program verification↗

NASA NTRS1980

The determination of transport parameters of minority carriers in n-p junctions by means of an electron microscope - Critique of recent developments

It has recently been shown that amplitude modulated electron beams provide a novel means for the determination of minority carrier lifetimes, diffusion lengths, etc., in n-p junctions. In this paper it is shown that: (1) a recently published analysis based on a cylindrically symmetric configuration is incorrect, (2) the correct approach leads to a system of dual integral equations for which the formal solution is given, (3) in general, the short circuit current can only be determined by means of extensive computer calculations except in the case of large front surface recombination velocities, and (4) the difficulties encountered with cylindrically symmetric configurations (circular ohmic contacts and the like) are completely avoided with a choice of a planar geometry since simple closed form expressions for the short circuit current are readily available in this case.

Von Roos, O.↗

NASA NTRS1988

Astrometric results of 1978-1985 Deep Space Network radio interferometry - The JPL 1987-1 extragalactic source catalog

An astrometric radio reference frame has been determined from intercontinental dual-frequency radio interferometric measurements. These measurements were carried out on a regular basis during 1978-1985 between NASA's Deep Space Network stations in California, Spain, and Australia. Analysis of 6800 pairs of delay and delay-rate observations made during 51 sessions produced estimates of 1300 parameters. The most significant of these are geophysical quantities and positions of extragalactic sources. The source catalog resulting from this analysis includes 106 sources fairly uniformly distributed over the celestial sphere, north of -45 deg declination. Almost all of the resulting source positions have formal uncertainties between 0.5 and 3 milliarcseconds (mas), with rms values of 2 mas in both angular coordinates. Internal consistency checks, as well as comparisons with independently determined source catalogs of comparable quality, indicate that relative source coordinates determined by VLBI contain systematic errors at the level of 1 to 2 mas.

Sovers, O. J.↗

NASA NTRS1993

On the accuracy of limiters and convergence to steady state solutions

This paper addresses the practical problem of obtaining convergence to steady state solutions when limiters are used in conjunction with upwind schemes on unstructured grids. The base scheme forms a gradient and limits it by imposing monotonicity conditions in the reconstruction stage. It is shown by analysis in one dimension that such an approach leads to various schemes meeting TVD requirements in one dimension. It is further shown that these formally second order accurate schemes are less than second order accurate in practice because of the action of the limiter function in smooth regions of the solution. Modifications are proposed to the limiter that restore the second order accuracy. In multiple dimensions these schemes produce steady state solutions that are monotone and devoid of oscillations. However, convergence stalls after a few orders of reduction in the residual. With the modified limiter, on the other hand, it is shown that converged steady state solutions can be obtained.

Venkatakrishnan, V.↗

NASA NTRS1994

First assessment of GPS-based reduced dynamic orbit determination on TOPEX/Poseidon

The reduced dynamic Global Positioning System (GPS) tracking technique has been applied for the first time as part of the GPS experiment on TOPEX/Poseidon. This technique employs local geometric position corrections to reduce orbit errors caused by the mismodeling of satellite forces. Results for a 29-day interval in early 1993 are evaluated through postfit residuals and formal errors, comparison with GPS and laser/DORIS dynamic solutions, comparisons on 6-hr overlaps of adjacent 30-hr data arcs, altimetry closure and crossover analysis. Reduced dynamic orbits yield slightly better crossover agreement than other techniques and appear to be accurate in altitude to about 3 cm RMS.

Yunck, T. P.↗

NASA NTRS2010

Generation of Requirements for Simulant Measurements

This document provides a formal, logical explanation of the parameters selected for the Figure of Merit algorithm used to evaluate lunar regolith simulant. The objectives, requirements, assumptions and analysis behind the parameters is provided. From NASA's objectives for lunar simulants a requirement is derived to verify and validate simulant performance versus lunar regolith. This requirement leads to a specification that comparative measurements be taken the same way on the regolith and the simulant. In turn this leads to a set of 9 criteria with which to evaluate comparative measurement. Many of the potential measurements of interest are not defensible under these criteria, for example many geotechnical properties of interest were not explicitly measured during Apollo and they can only be measured in situ on the Moon. A 2005 workshop identified 32 properties of major interest to users (Sibille Carpenter Schlagheck, and French, 2006). Virtually all of the properties are tightly constrained, though not predictable, if just four parameters are controlled. Three: composition, size and shape, are recognized as being definable at the particle level. The fourth, density, is a bulk property. In recent work a fifth parameter has been identified, which will need to be added to future releases of the Figure of Merit: spectroscopy.

Rickman, Doug↗

NASA NTRS2012

Explanation Capabilities for Behavior-Based Robot Control

A recent study that evaluated issues associated with remote interaction with an autonomous vehicle within the framework of grounding found that missing contextual information led to uncertainty in the interpretation of collected data, and so introduced errors into the command logic of the vehicle. As the vehicles became more autonomous through the activation of additional capabilities, more errors were made. This is an inefficient use of the platform, since the behavior of remotely located autonomous vehicles didn't coincide with the "mental models" of human operators. One of the conclusions of the study was that there should be a way for the autonomous vehicles to describe what action they choose and why. Robotic agents with enough self-awareness to dynamically adjust the information conveyed back to the Operations Center based on a detail level component analysis of requests could provide this description capability. One way to accomplish this is to map the behavior base of the robot into a formal mathematical framework called a cost-calculus. A cost-calculus uses composition operators to build up sequences of behaviors that can then be compared to what is observed using well-known inference mechanisms.

Huntsberger, Terrance L.↗

NASA NTRS2020

Formal Requirements Elicitation with FRET

FRET is a tool for writing, understanding, formalizing and analyzing requirements. Users write requirements in an intuitive, restricted natural language, called FRETISH, with precise, unambiguous meaning. For a FRETISH requirement, FRET: 1) produces natural language and diagrammatic explanations of its exact meaning, 2) formalizes the requirement in logics, and 3) supports interactive simulation of produced logic formulas to ensure that they capture user intentions. FRET connects to analysis tools by facilitating the mapping between requirements and models/code, and by generating verification code. FRET is available open source at https://github.com/NASA-SW-VnV/fret; a video can be accessed at : https://tinyurl.com/fretForREFSQ.

Giannakopoulou, Dimitra↗

NASA NTRSDate not supplied

Phase transition energetics-based mass loss modeling of chondritic Near Earth Objects

Mitigating potentially hazardous asteroids relies on accurate knowledge of their composition and critical physical characteristics such as shape and mass. Ground-based observatories and sample return missions in recent years have focused on such characterization to track Near Earth Objects. Historically, entry speeds of asteroids or mass change due to break-up/airburst have been considered in risk assessment studies as critical parameters. To this effect, most hydrocode simulations that consider energy deposition techniques rely on gross meteor modeling with simplistic spherical shapes while neglecting heat of ablation considerations. This is the general approach for fragment-cloud, pancake and hybrid fragmentation models. Alternatively, aerothermal fragmentation modeling that accounts for meteoritic shape change have typically focused on environmental modeling to understand break-up points primarily due to radiative heating. A physics-based risk assessment could benefit by modeling the environment and material response of typical meteoroidal materials as precursors to fragmentation. A greater focus on the material response to applied environmental heating will be emphasized here. This work presents a forward analysis of thermal and material response of stony meteorites by ac-counting for mass loss and shape change effects through a boundary layer formalism. This allows for simulations starting from simplistic shapes that could eventually lead to alterations in contours due to ablation. These effects would be characterized through phase transitions of the surface, such as melting and vaporization, in response to aerodynamic heating. Coupled ablation and radiative heating effects have been found to lead to reduced heat transfer coefficients in the computation of meteor mass loss rates. This has the potential to increase ground damage footprints for hazardous impacts. The effort here quantifies the heat transfer coefficient by accounting for ablation assisted by phase transition. The melt and vaporization mediated ablation of chondritic meteors provides essential recession estimates based upon surface environments. The altered mass due to such phenomena would be presented for a H-chondrite meteoritic sample.

Pratibha Raghunandan↗

NASA NTRS1998

A High Resolution Survey of the Disk of M31

We have determined a more accurate position for the x-ray source near the nucleus of M31, based on analysis of new ROSAT HRI (High Resolution Imager) observations and re-analysis of earlier ROSAT and HRI observations of the region. We find a revised position of 0(sup h)42(sup m)44.31(sup s), 41 deg 16 min 06.7 sec (J2000), with a 90% error radius of 1.3 sec. Although this error circle formally excludes the nuclear radio source reported by Crane, Dickel, and Cowan, the radio source is included in the 99% x-ray error circle, and given the residual systematic uncertainties in the x-ray astrometry, we consider the association of the x-ray and radio sources to be still viable. Analysis of the superposition of three deep, ROSAT HRI observations also indicates the presence of a previously uncataloged source, approximately 17 sec to the east of the nuclear source.

Jones, Christine↗

NASA NTRS1976

Supersonic Flow of Chemically Reacting Gas-Particle Mixtures. Volume 2: RAMP - A Computer Code for Analysis of Chemically Reacting Gas-Particle Flows

A computer program written in conjunction with the numerical solution of the flow of chemically reacting gas-particle mixtures was documented. The solution to the set of governing equations was obtained by utilizing the method of characteristics. The equations cast in characteristic form were shown to be formally the same for ideal, frozen, chemical equilibrium and chemical non-equilibrium reacting gas mixtures. The characteristic directions for the gas-particle system are found to be the conventional gas Mach lines, the gas streamlines and the particle streamlines. The basic mesh construction for the flow solution is along streamlines and normals to the streamlines for axisymmetric or two-dimensional flow. The analysis gives detailed information of the supersonic flow and provides for a continuous solution of the nozzle and exhaust plume flow fields. Boundary conditions for the flow solution are either the nozzle wall or the exhaust plume boundary.

Penny, M. M.↗

DOE OSTI2021

Illustrated formalisms for total scattering data: a guide for new practitioners

The total scattering method is the simultaneous study of both the real- and reciprocal-space representations of diffraction data. While conventional Bragg-scattering analysis (employing methods such as Rietveld refinement) provides insight into the average structure of the material, pair distribution function (PDF) analysis allows for a more focused study of the local atomic arrangement of a material. Generically speaking, a PDF is generated by Fourier transforming the total measured reciprocal-space diffraction data (Bragg and diffuse) into a real-space representation. However, the details of the transformation employed and, by consequence, the resultant appearance and weighting of the real-space representation of the system can vary between different research communities. As the worldwide total scattering community continues to grow, these subtle differences in nomenclature and data representation have led to conflicting and confusing descriptions of how the PDF is defined and calculated. This paper provides a consistent derivation of many of these different forms of the PDF and the transformations required to bridge between them. Some general considerations and advice for total scattering practitioners in selecting and defining the appropriate choice of PDF in their own research are presented. This contribution aims to benefit people starting in the field or trying to compare their results with those of other researchers.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Linear Discriminant Analysis-Based Machine Learning and All-Atom Molecular Dynamics Simulations for Probing Electro-Osmotic Transport in Cationic-Polyelectrolyte-Brush-Grafted Nanochannels

Deciphering the correct mechanisms governing certain phenomena in polyelectrolyte (PE) brush grafted systems, revealed through atomistic simulations, is an extremely challenging problem. In a recent study, our all-atom molecular dynamics (MD) simulations revealed a non-linearly large electroosmotic (EOS) flow (in the presence of an applied electric field) in nanochannels grafted with PMETAC [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] brushes. Given the lack of any formal procedure that would have directed us to identify the correct factors responsible for such an occurrence, we needed to spend several months and devote significant analyses to unravel the involved mechanisms. In this paper, we propose a Linear Discriminant Analysis (LDA) based Machine Learning (ML) approach to address this gap. At first, we obtain data on certain basic features from the all-atom MD data. These basic features represent the number of atoms of certain species around one atom of another (or same) species. Here, we obtain such data on basic features for a reference case (case of an EOS flow in PMETAC-brush-grafted nanochannels with a smaller electric field) and a perturbed case (case of an EOS flow in PMETAC-brush-grafted nanochannels with a larger electric field) in bins in which the nanochannel half height has been divided into. These datasets are high-dimensional dataset, to which the LDA is applied. This leads to the projection of the data (between the reference and the perturbed states) in a highly separated form on a 1D line. From such LDA calculations, we are able to identify the relative importance of the different basic features in ensuring this separation of the data (between the reference and the perturbed states) on the 1D line. This relative importance of the different basic features is quantified as “importance scores” for the different features, which in turn tell us what to study and where to study. Such knowledge enables us to rapidly identify the key factors responsible for the non-linearly large EOS transport in PMETAC-brush-grafted nanochannels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Reassessing Double-Ended Guillotine Break Requirements: Evidence-Based Analysis of Regulatory Assumptions After Five Decades of Nuclear Operation

After five decades of nuclear power operation encompassing more than 20,000 reactor-years across 35 countries and 647 reactors, zero double-ended guillotine breaks (DEGBs) have been documented in commercial reactor coolant systems—despite DEGB being the fundamental design-basis assumption driving Emergency Core Cooling System (ECCS) sizing, structural protection requirements, and containment design specifications. This report examines the basis for DEGB requirements in nuclear power plant design. The DEGB postulate assumes the instantaneous, complete circumferential severance of the largest diameter pipes in reactor coolant systems, driving major design requirements under 10 Code of Federal Regulations 50.46, General Design Criterion 4 and containment design specifications. The United States (4,880 reactor-years) and France (2,505 reactor-years) contribute the largest operational datasets. Probabilistic assessments estimate direct DEGB occurrence probabilities with extremely low event frequencies, far below the 10-5/reactor-year thresholds typically used to define non-credible events in nuclear-safety analyses; i.e., events with probability this low fall into beyond-design-basis events. Current material-science knowledge demonstrates that the ductile steel materials used in nuclear piping systems exhibit stable crack-growth behavior fundamentally incompatible with instantaneous severance. International regulatory experience, particularly Germany’s comprehensive break-preclusion implementation, and successful leak-before-break (LBB) applications in almost all of U.S. pressurized water reactor units validate that alternatives can maintain safety performance while reducing economic burden. Current DEGB protection systems impose estimated lifetime costs of hundreds of millions of dollars per unit, over the life of a plant across the nuclear industry (including ongoing costs), representing substantial resource allocation toward scenarios with extremely low probability. Although this report acknowledges uncertainties regarding long-term aging effects, potential synergistic degradation mechanisms, and site-specific seismic considerations that warrant continued evaluation as regulatory policy evolves, there remains no documented evidence that a DEGB has occurred as a consequence of the conditions or mechanisms described in this report. This report acknowledges the Nuclear Regulatory Commission’s (NRC’s) recent efforts—outlined in the draft Interim Staff Guidance (ISG) NRC-DSS-ISG-2025-XX (“Treatment of Certain Loss-of-Coolant Accident Locations as Beyond-Design-Basis Accidents Draft Interim Staff Guidance”)—to reduce overly conservative requirements for large-break loss of coolant accidents through technical justifications and exemptions. However, extensive operating experience and validated methodologies—such as LBB and in-service inspection programs—demonstrate that the probability of a DEGB in reactor coolant-loop piping is extremely low, even under seismic conditions. The authors and reviewers of this report recommend that DEGB be removed as a design-basis event through formal rulemaking, rather than case-by-case exemptions, to better reflect credible failure modes, align with current data, and align with modern, risk-informed safety analysis.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗