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At least 343 records · Page 19

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (↗

Reliability-based econometrics of aerospace structural systems: Design criteria and test options

The design criteria and test options for aerospace structural reliability were investigated. A decision methodology was developed for selecting a combination of structural tests and structural design factors. The decision method involves the use of Bayesian statistics and statistical decision theory. Procedures are discussed for obtaining and updating data-based probabilistic strength distributions for aerospace structures when test information is available and for obtaining subjective distributions when data are not available. The techniques used in developing the distributions are explained.

Thomas, J. M.↗

The resistance to the steady motion of small spheres in fluids

There seems to be little reliable information conveniently available as to the resistance encountered by small spheres moving steadily at moderate speeds in fluids. The present paper, while presenting nothing new in the way of either theory or data, has three objects: first to show that published data are sufficient to furnish approximate information; second to present this information in form convenient for computation; and, third to indicate where further research is needed.

Castleman, R A↗

Approaches for Tensile Testing of Braided Composites

For angleply composites, lamina tension and compression strengths are commonly determined by applying classical lamination theory to test data obtained from testing of angleply composite specimens. For textile composites such as 2D triaxial braids, analysis is more complex and standard test methods do not always yield reliable strength measurements. This paper describes recent research focused on development of more reliable tensile test methods for braided composites and presents preliminary data for various approaches. The materials investigated in this work have 0deg+/-60 2D triaxial braid architecture with nearly equal fiber volume fraction in each of the three fiber directions. Flat composite panels are fabricated by resin transfer molding (RTM) using six layers of the braided preform aligned along the 0deg fiber direction. Various epoxy resins are used as matrix materials. Single layer panels are also fabricated in order to examine local variations in deformation related to the braid architecture. Specimens are cut from these panels in the shape of standard straight-sided coupons, an alternative bowtie geometry, and an alternative notched geometry. Axial tensile properties are measured using specimens loaded along the 0deg fiber direction. Transverse tensile properties are measured using specimens loaded perpendicular to the 0deg fibers. Composite tubes are also fabricated by RTM. These tubes are tested by internal pressurization using a soft rubbery material sealed between the inside diameter of the tube and the load fixtures. The ends of the tube are unconstrained, so the primary load is in the hoop direction. Tubes are fabricated with the 0deg fibers aligned along the tube axis by overbraiding the preform on a mandrel. Since the loading is in the hoop direction, testing of the overbraided tube provides a measure of transverse tensile strength. Previous work has indicated that straight-sided coupons yield a transverse tensile strength that is much lower than the expected material strength because of premature edge-initiated failure. Full-field strain measured during transverse tensile tests clearly showed accumulation of edge damage prior to failure. In the current work, high speed video and testing of single layer specimens are used to investigate potential failure mechanisms in more detail. High speed video clearly shows the edge initiation in six layer transverse tensile test coupons. Specimens with the bowtie geometry and the notched geometry minimize this edge effect and yield significantly higher transverse tensile strength values compared to the straight-sided coupons. However, bowtie and notched specimens geometries are not ideal because of the non-uniform stress and strain fields in the region of failure. Testing of tubes using internal pressurization eliminates edge-initiated failure and provides a more uniform state of stress and strain. Preliminary results indicate that bowtie, notched, and tube specimens yield comparable values for transverse tensile strength and that these values are much higher than the strength measured using a straight-sided coupon.

Roberts, Gary D.↗

Information Management to Mitigate Loss of Control Airline Accidents

Loss of control inflight continues to be the leading contributor to airline accidents worldwide and unreliable airspeed has been a contributing factor in many of these accidents. Airlines and the FAA developed training programs for pilot recognition of these airspeed events and many checklists have been designed to help pilots troubleshoot. In addition, new aircraft designs incorporate features to detect and respond in such situations. NASA has been using unreliable airspeed events while conducting research recommended by the Commercial Aviation Safety Team. Even after significant industry focus on unreliable airspeed, research and other evidence shows that highly skilled and trained pilots can still be confused by the condition and there is a lack of understanding of what the associated checklist(s) attempts to uncover. Common mode failures of analog sensors designed for measuring airspeed continue to confound both humans and automation when determining which indicators are correct. This paper describes failures that have occurred in the past and where/how pilots may still struggle in determining reliable airspeed when confronted with conflicting information. Two latest generation aircraft architectures will be discussed and contrasted. This information will be used to describe why more sensors used in classic control theory will not solve the problem. Technology concepts are suggested for utilizing existing synoptic pages and a new synoptic page called System Interactive Synoptic (SIS). SIS details the flow of flight critical data through the avionics system and how it is used by the automation. This new synoptic page as well as existing synoptics can be designed to be used in concert with a simplified electronic checklist (sECL) to significantly reduce the time to configure the flight deck avionics in the event of a system or sensor failure.

Etherington, Timothy J.↗

Radiation and Nuclear Technology in Planetary Cave Environments

Many technological and environmental challenges must be resolved to enable successful lunar habitation and exploration, and to maximize scientific return. This presentation is intended as a preliminary discussion on three such areas of interest with the intent to identify likely areas of mutual benefit for collaboration and data sharing between the space nuclear and radiological disciplines with the planetary cave community. First is the previously identified and studied possible application of lunar lava tubes or pits to reduce the solar and cosmic radiation environment burden on crew health and hardware reliability. This is an area of continued interest, and should be kept in the forefront of discussion during the selection of sites for potential exploration or long-term habitation. In theory, the prospect of using existing morphology presents an enticing opportunity to reduce the requirements on landed mass or construction while also reducing dose or fluence of harmful natural radiation. However, such discussions should also include the practical implications of relocating habitation hardware and personnel from a landing site to a subsurface location. Inherent risks associated with landing in proximity to the relevant terrain must also be considered and weighed against those imposed by the natural radiation environment. Second is a discussion on the means by which a long-term habitation module or base of operations may be powered throughout the lunar day-night cycle. Fission surface power presents an opportunity to establish round-the-clock power in any lunar surface environment, including permanently shadowed regions where solar panels cannot operate, or in any other non-polar region where solar radiation is available for no more than two weeks per four-week cycle. Among the drawbacks of fission surface power is the need to either land and co-locate a heavy shield to minimize radiological consequences to personnel or equipment, land and operate construction equipment capable of restructuring the in-situ regolith to provide appropriate shielding, or to make use of existing topology features (e.g. craters or pits) to serve as pre-formed radiation barriers. A realistic assessment of the practicality of this third option should involve the selection of candidate features from existing surveys, and assess the effectiveness of the approach using modern radiation transport methodologies. Consideration must be made for the needs to reject waste heat in the thermal power conversion process, which typically requires the use of large area radiators. Energy must be exchanged from the reactor and power conversion system to such radiators, and the impacts on thermal efficiency and secondary scatter of nuclear radiation must be considered. Further consideration should be made for the implications of placement of a power source such that it does not sacrifice valuable scientific opportunity. Placement of a reactor is likely to thereafter prevent personnel access within that feature. Third is a discussion on the use of portable radioisotope power systems (RPS) within confined spaces, both with respect to the dose effects of emitted nuclear radiation and also performance associated with emitted thermal radiation. Radioisotope power systems provide a unique capability to power objects with no reliance upon solar radiance. However, their useable power production relies upon the flow of heat from ‘hot side’ (decaying radioisotope) to ‘cold side’ (radiators emitting heat to space). In the case of a confined volume in vacuum such as a lunar lava tube, that radiated energy will absorb into the wall, which is already above the ‘cold background’ temperature of dark space, and then gradually rises in temperature. That temperature rise, and its implications on availability of useable electrical power, will depend upon factors such as enclosure volume, thermal emissivity/absorptivity, and thermal conductivity through the depth of absorbing media. The advantages of nuclear technology may prove to enable unique scientific exploration opportunities, both above the lunar surface and below. In turn, the unique advantages of lunar lava tubes or pits may present unique opportunities to enhance the application of these technologies and to mitigate the effects of radiation from both natural and technological sources. A discussion on these pairings may prove to be valuable to all, in our endeavor to explore our neighboring worlds.

Radiation↗

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗

Combined bending-torsion fatigue reliability of AISI 4340 steel shafting with K sub t = 2.34

Results generated by three, unique fatigue reliability research machines which can apply reversed bending loads combined with steady torque are presented. Six-inch long, AISI 4340 steel, grooved specimens with a stress concentration factor of 2.34 and R sub C 35/40 hardness were subjected to various combinations of these loads and cycled to failure. The generated cycles-to-failure and stress-to-failure data are statistically analyzed to develop distributional S-N and Goodman diagrams. Various failure theories are investigated to determine which one represents the data best. The effect of the groove and of the various combined bending-torsion loads on the S-N and Goodman diagrams are determined. Three design applications are presented. The third one illustrates the weight savings that may be achieved by designing for reliability.

Kececioglu, D.↗

HydroForecast Long-term: Improving hydropower’s resilience to climate change through accurate climate-scale

With hydrologic patterns and water availability across the globe shifting due to climate change, advancements in hydrologic prediction systems can help significantly reduce the uncertainties that utilities and water supply entities have in their decision making. Understanding and estimating hydrology at the climate scale is critical for managing water resources under changing climate scenarios. This project focuses on integrating state-of-the-art neural network modeling with downscaled climate projections to deliver the reliable water supply projections decades into the future to meet an urgent need from hydropower operators and water utilities. In this Phase 1 DOE SBIR proposal, we developed and validated a theory-guided neural network model, HydroForecast Long-term, for climate-scale hydrology and implemented the model within existing HydroForecast infrastructure. HydroForecast Long-term combines the most accurate streamflow modeling system with a flexible and scalable data architecture to generate water supply projections out to the year 2100. This report illustrates that we have achieved our four objectives: 1) create a prototype of HydroForecast Long-term, building the neural network prediction model, 2) build an automated data input pipeline that processes large amounts of data from the latest global temperature and precipitation climate models; 3) benchmark the accuracy of the hydrologic model over the recent two decades over a large set of diverse basins, and 4) create a set of output visuals and summary metrics informed by customer feedback that connect the data to critical decision points. This work empowers water users to make data-informed decisions supporting a resilient, renewable-powered grid and water system. The results advance the Department of Energy’s mission by addressing critical gaps in water supply planning under climate change.

13 HYDRO ENERGY↗

Evaluation of the present theoretical basis for determination of planetary surface properties by earth-based radar

Spaceflight programs such as the planned Viking landing on Mars require the determination of planetary surface slopes and surface dielectric constants by earth-based methods. Heavy reliance is often placed on radar backscattering data for estimation of these surface properties. An assessment is presented of the basic theory by which the raw radar data are interpreted, and it is shown that serious difficulties and internal inconsistencies are present in the available theoretical formulas. The discussion brings into question the reliability of the presently available results for these surface properties as obtained by earth-based radar methods.

Staton, L. D.↗

Development of an unsteady aerodynamics model to improve correlation of computed blade stresses with test data

A reliable rotor aeroelastic analysis operational that correctly predicts the vibration levels for a helicopter is utilized to test various unsteady aerodynamics models with the objective of improving the correlation between test and theory. This analysis called Rotor Aeroelastic Vibration (RAVIB) computer program is based on a frequency domain forced response analysis which utilizes the transfer matrix techniques to model helicopter/rotor dynamic systems of varying degrees of complexity. The results for the AH-1G helicopter rotor were compared with the flight test data during high speed operation and they indicated a reasonably good correlation for the beamwise and chordwise blade bending moments, but for torsional moments the correlation was poor. As a result, a new aerodynamics model based on unstalled synthesized data derived from the large amplitude oscillating airfoil experiments was developed and tested.

Gangwani, S. T.↗

Transient flight flutter test of a wing with tip tanks

Wing flutter was encountered during flight testing of the F2H-2 airplane with full wing tip tanks. As a result, more refined theoretical analysis as well as flight flutter tests were initated to establish corrective measures and to experimentally verify the stability of the improved system. The results from the flight flutter tests, utilizing the transient response technique, are presented. The method of excitation consisted of abrupt deflections of the ailerons resulting from stick bangs and data were measured by wing tip accelerometers. A comparison of the results with theoretical predictions is presented and indicates that reasonably good correlation was obtained. The influence on wing flutter of tip tank fuel transfer cycle, which was incorporated to control the center of gravity range of the tank during defueling, is indicated by the measured results and compared with the theory. The final configuration utilized a transfer cycle which was proven stable as a result of flight flutter testing. It is concluded that transient response measurements resulting from stick bangs provide a reasonably reliable and safe technique of flight flutter testing for wings with external tanks or heavy stores.

Werdes, R. J.↗

Data analysis for GOPEX image frames

The data analysis based on the image frames received at the Solid State Imaging (SSI) camera of the Galileo Optical Experiment (GOPEX) demonstration conducted between 9-16 Dec. 1992 is described. Laser uplink was successfully established between the ground and the Galileo spacecraft during its second Earth-gravity-assist phase in December 1992. SSI camera frames were acquired which contained images of detected laser pulses transmitted from the Table Mountain Facility (TMF), Wrightwood, California, and the Starfire Optical Range (SOR), Albuquerque, New Mexico. Laser pulse data were processed using standard image-processing techniques at the Multimission Image Processing Laboratory (MIPL) for preliminary pulse identification and to produce public release images. Subsequent image analysis corrected for background noise to measure received pulse intensities. Data were plotted to obtain histograms on a daily basis and were then compared with theoretical results derived from applicable weak-turbulence and strong-turbulence considerations. Processing steps are described and the theories are compared with the experimental results. Quantitative agreement was found in both turbulence regimes, and better agreement would have been found, given more received laser pulses. Future experiments should consider methods to reliably measure low-intensity pulses, and through experimental planning to geometrically locate pulse positions with greater certainty.

Levine, B. M.↗

Towards the formal verification of the requirements and design of a processor interface unit: HOL listings

This technical report contains the Higher-Order Logic (HOL) listings of the partial verification of the requirements and design for a commercially developed processor interface unit (PIU). The PIU is an interface chip performing memory interface, bus interface, and additional support services for a commercial microprocessor within a fault tolerant computer system. This system, the Fault Tolerant Embedded Processor (FTEP), is targeted towards applications in avionics and space requiring extremely high levels of mission reliability, extended maintenance-free operation, or both. This report contains the actual HOL listings of the PIU verification as it currently exists. Section two of this report contains general-purpose HOL theories and definitions that support the PIU verification. These include arithmetic theories dealing with inequalities and associativity, and a collection of tactics used in the PIU proofs. Section three contains the HOL listings for the completed PIU design verification. Section 4 contains the HOL listings for the partial requirements verification of the P-Port.

Fura, David A.↗

Towards the formal specification of the requirements and design of a processor interface unit: HOL listings

This technical report contains the HOL listings of the specification of the design and major portions of the requirements for a commercially developed processor interface unit (or PIU). The PIU is an interface chip performing memory interface, bus interface, and additional support services for a commercial microprocessor within a fault-tolerant computer system. This system, the Fault-Tolerant Embedded Processor (FTEP), is targeted towards applications in avionics and space requiring extremely high levels of mission reliability, extended maintenance-free operation, or both. This report contains the actual HOL listings of the PIU specification as it currently exists. Section two of this report contains general-purpose HOL theories that support the PIU specification. These theories include definitions for the hardware components used in the PIU, our implementation of bit words, and our implementation of temporal logic. Section three contains the HOL listings for the PIU design specification. Aside from the PIU internal bus (I-Bus), this specification is complete. Section four contains the HOL listings for a major portion of the PIU requirements specification. Specifically, it contains most of the definition for the PIU behavior associated with memory accesses initiated by the local processor.

Fura, David A.↗

Physiological and behavioral effects of tilt-induced body fluid shifts

This paper addresses the 'fluid shift theory' of space motion sickness. The primary purpose of the research was the development of procedures to assess individual differences in response to rostral body fluid shifts on earth. Experiment I examined inner ear fluid pressure changes during head-down tilt in intact human beings. Tilt produced reliable changes. Differences among subjects and between ears within the same subject were observed. Experiment II examined auditory threshold changes during tilt. Tilt elicited increased auditory thresholds, suggesting that sensory depression may result from increased inner ear fluid pressure. Additional observations on rotation magnitude estimation during head-down tilt, which indicate that rostral fluid shifts may depress semicircular canal activity, are briefly described. The results of this research suggest that the inner ear pressure and auditory threshold shift procedures could be used to assess individual differences among astronauts prior to space flight. Results from the terrestrial observations could be related to reported incidence/severity of motion sickness in space and used to evaluate the fluid shift theory of space motion sickness.

Parker, D. E.↗

Spin wave theory for the triaxial magnetic anisotropy 2D van der Waals antiferromagnet CrSBr

The magnetic properties of two-dimensional (2D) materials have been attracting increasing attention in recent years due to their unique behavior and possible applications in new devices. One material of great interest is the 2D van der Waals (vdW) crystal CrSBr, which exhibits antiferromagnetic (AF) order at low temperatures due to an interlayer AF exchange interaction. Here, we present a full quantum spin-wave theory for vdW crystals considering one interlayer and three intralayer exchange interactions, and triaxial magnetic anisotropy. The fits of the theoretical results to antiferromagnetic resonance measurements and inelastic neutron scattering data in CrSBr yield reliable values for the seven interaction parameters that can be used to calculate other properties of this interesting material.

2D materials↗

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗