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All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Theories of Simplification and Scaling of Spatially Distributed Processes

The problem of scaling is at the heart of ecological theory, the essence of understanding and of the development of a predictive capability. The description of any system depends on the spatial, temporal, and organizational perspective chosen; hence it is essential to understand not only how patterns and dynamics vary with scale, but also how patterns at one scale are manifestations of processes operating at other scales. Evolution has shaped the characteristics of species in ways that result in scale displacement: Each species experiences the environment at its own unique set of spatial and temporal scales and interfaces the biota through unique assemblages of phenotypes. In this way, coexistence becomes possible, and biodiversity is enhanced. By averaging over space, time, and biological interactions, a genotype filters variation at fine scales and selects the arena in which it will face the vicissitudes of nature. Variation at finer scales is then noise, of minor importance to the survival and dynamics of the species, and consequently of minor importance in any attempt at description. In attempting to model ecological interactions in space, contributors throughout this book have struggled with a trade-off between simplification and "realistic" complexity and detail. Although the challenge of simplification is widely recognized in ecology, less appreciated is the intertwining of scaling questions and scaling laws with the process of simplification. In the context of this chapter simplification will in general mean the use of spatial or ensemble means and low-order moments to capture more detailed interactions by integrating over given areas. In this way, one can derive descriptions of the system at different spatial scales, which provides the essentials for the extraction of scaling laws by examination of how system properties vary with scale.

Levin, Simon A.↗
NASA NTRS2003

Foliar Reflectance and Fluorescence Responses for Plants Under Nitrogen Stress Determined with Active and Passive Systems

Vegetation productivity is driven by nitrogen (N) availability in soils. Both excessive and low soil N induce physiological changes in plant foliage. In 2001, we examined the use of spectral fluorescence and reflectance measurements to discriminate among plants provided different N fertilizer application rates: 20%, 50%, 100% and 150% of optimal N levels. A suite of optical, fluorescence, and biophysical measurements were collected on leaves from field grown corn (Zea mays L.) and soybean plants (Glycine max L.) grown in pots (greenhouse + ambient sunlight daily). Three types of steady state laser-induced fluorescence measurements were made on adaxial and abaxial surfaces: 1) fluorescence images in four 10 nm bands (blue, green, red, far-red) resulting from broad irradiance excitation; 2) emission spectra (5 nm resolution) produced by excitation at single wavelengths (280,380 or 360, and 532 nm); and 3) excitation spectra (2 nm resolution), with emission wavelengths fixed at wavelengths centered on selected solar Fraunhofer lines (532,607,677 and 745 nm). Two complementary sets of high resolution (less than 2 nm) optical spectra were acquired for both adaxial and abaxial leaf surfaces: 1) optical properties (350-2500 nm) for reflectance, transmittance, and absorptance; and 2) reflectance spectra (500-1000 nm) acquired with and without a short pass filter at 665 nm to determine the fluorescence contribution to apparent reflectance in the 650-750 spectrum, especially at the 685 and 740 nm chlorophyll fluorescence (ChIF) peaks. The strongest relationships between foliar chemistry and optical properties were demonstrated for C/N content and two optical parameters associated with the red edge inflection point. Select optical properties and ChIF parameters were highly correlated for both species. A significant contribution of ChIF to apparent reflectance was observed, averaging 10-25% at 685 nm and 2 - 6% at 740 nm over all N treatments. Discrimination of N treatment groups was possible with specific fluorescence band ratios (e.g., F740/F525 obtained with 380EX). From all measurements assessing fluorescence, higher ChIF and blue/green emissions were measured from the abaxial leaf surfaces; Abaxial surfaces also produced higher reflectances in the 400-800 nm spectrum. Fluorescence information collected in Fraunhofer regions located on the shoulders of ChIF features compared favorably with peak emissions. This supports the potential capability of a future space-born interferometer sensor to capture plant canopy fluorescence.

Middleton, E. M.↗
NASA NTRSDate not supplied

Improved Aerothermal Reliability Analysis Enabled by the Mars Sample Return Earth Entry System Aerothermal Database

The Mars Sample Return (MSR) campaign is a series of missions designed to retrieve Martian rock and soil samples for detailed study on Earth. The campaign is split into three primary phases: sample collection with the Mars2020 rover, retrieval with the Sample Return Lander (SRL) and Mars Ascent Vehicle (MAV), and then return to Earth with the Earth Return Orbiter (ERO) and Capture, Containment, and Return System (CCRS) [1]. The final sequence in the Earth return phase is the delivery and entry of the Earth Entry System (EES) sample return capsule. Due to unprecedented planetary protection concerns, the sample return capsule is subject to strict reliability requirements. To this end, the MSR-EES aerothermal team has implemented a flexible aerothermal database architecture capable of integration with state-of-the-art trajectory codes to provide a more rigorous aerothermal reliability analysis. The EES database enables the generation of environments at any location on the heatshield and can incorporate trajectory uncertainties to both statistically quantify aerothermal environments for arcjet testing and produce material response boundary conditions to rigorously select thermal protection system (TPS) sizing environments. This poster will not discuss the fundamental modeling assumptions included in the database, and will instead focus on the downstream reliability analyses that can be performed with a database of this architecture.

MSR-EES↗
DOE OSTI2020

High-throughput phase-field simulations and machine learning of resistive switching in resistive random-access memory

Metal oxide-based Resistive Random-Access Memory (RRAM) exhibits multiple resistance states, arising from the activation/deactivation of a conductive filament (CF) inside a switching layer. Understanding CF formation kinetics is critical to achieving optimal functionality of RRAM. Here a phase-field model is developed, based on materials properties determined by ab initio calculations, to investigate the role of electrical bias, heat transport and defect-induced Vegard strain in the resistive switching behavior, using MO 2- x systems such as HfO 2- x as a prototypical model system. It successfully captures the CF formation and resultant bipolar resistive switching characteristics. High-throughput simulations are performed for RRAMs with different material parameters to establish a dataset, based on which a compressed-sensing machine learning is conducted to derive interpretable analytical models for device performance (current on/off ratio and switching time) metrics in terms of key material parameters (electrical and thermal conductivities, Vegard strain coefficients). These analytical models reveal that optimal performance (i.e., high current on/off ratio and low switching time) can be achieved in materials with a low Lorenz number, a fundamental material constant. This work provides a fundamental understanding to the resistive switching in RRAM and demonstrates a computational data-driven methodology of materials selection for improved RRAM performance, which can also be applied to other electro-thermo-mechanical systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Metal additive manufacturing simulation across length, time, and computing scales

Metal additive manufacturing (AM) offers a unique opportunity for production of advanced materials and complex geometries. However, variability in microstructure and properties challenges conventional approaches to design, process optimization, qualification, and materials selection. Modeling and simulation can improve understanding of AM processing and materials, but also poses major challenges for existing computational methods. Simultaneously, modern scientific computing hardware has become increasingly complex, most notably with the adoption of hybrid architectures such as Graphical Processing Units (GPUs). If appropriately utilized, emerging computational capabilities provide an opportunity to reveal new insight into AM processing and the resulting material structure and properties. In this review we describe the computational AM landscape, identify critical gaps, and highlight opportunities to impact the development and application of AM. First, the requirements and challenges of representative AM problem statements will be defined. Here, these problems range from scientific studies to industrial applications and are designed to capture the breadth of challenges facing the AM community. Next, the current state of AM modeling and simulation is evaluated, broken down by enabling hardware and software, process simulation, microstructure simulation, and property simulation. Each section describes the diversity of simulation approaches and associated trade-offs in physical fidelity and computational expense. Each area is then assessed based on their suitability and readiness for current and developing computational architectures. Lastly, the greatest opportunities for future research and application are highlighted, including gaps in modeling capabilities, opportunities for near-term application, and key scientific challenges.

additive manufacturing↗
DOE OSTI2026

Bench-Scale Development of Promoted High-Capacity Structured Sorbents (Final Technical Report)

The project objective was to develop high-capacity structured sorbent capable of achieving low CO 2 removal from air. The sorbent framework consists of an amine-functionalized onto hydrophobic polymer backbone with an added promoter. The functionalized amine provides high CO 2 capacity and adsorption rates and the polymer backbone to reduce water uptake. For the sorbent development, multiple functionalized amines and promoters were assessed to select a candidate that achieved high CO 2 capacity, high adsorption rate, and high stability. A sorbent-coated filter design was selected as the structured sorbent, which provides high sorbent loading capacity and contains an electrically conductive nonwoven filter substrate that can be Joule-heated to provide efficient utilization of available electricity for sorbent regeneration. A commercial partner operated a pilot filter manufacturing line to produce the filter panels coated with the developed sorbent. A 1 kg CO 2 /day bench unit was designed and fabricated to test the structured filter sorbent. The key achievements from the structured sorbent development activity were demonstrating that existing filter industrial-scale processes can be used for manufacturing Susteon’s structured sorbent and completing a proof-of-concept demonstration of the commercially manufactured structured sorbent filters for CO 2 capture from air with direct, Joule-heated regeneration. A techno-economic assessment with sensitivity analysis was conducted on a 100,000 TPY facility with 85% operating capacity. Through sorbent optimization and process design improvements, it is estimated that the cost of capture was reduced from $\$$349/tCO 2 to $\$$241/tCO 2 . The TEA projects further reductions to $165/tCO 2 through enhancements in CO 2 adsorption rate and sorbent capacity and reducing manufacturing and scale up risks. A life cycle analysis was conducted on the same 100,000 TPY facility and confirmed that the facility’s electricity demand drives its greenhouse gas impact. It was determined that electricity supplied through the current grid mix would result in net-positive CO 2 emissions and that achieving net-negative emissions is only possible by powering the system with renewable electricity or fossil fuel sources equipped with carbon capture and sequestration.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A brief review of spin glass magnetometry techniques

Spin glasses are inherently dynamical. Taken properly, measurements of these materials can capture their dynamics and provide a wealth of insight into the physics of the spin glass state. In this methods review, two magnetometry methods are directly compared–ac and dc. Because these measurements are taken differently, the resulting data of each method will contain different information about spin glass behavior. This review will specifically focus on how the out-of-equilibrium effects of aging, rejuvenation, and memory manifest in each of these techniques, and how to construct protocols to measure these effects. We then describe the physical significance of each type of measurement and how to interpret their results. Finally, we explicitly detail which applications are most appropriate for which method. This will help the reader select the most helpful technique to carry out their own future experiments.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Peptides at Membrane Surfaces and their Role in the Origin of Life

All ancestors of contemporary cells (protocells) had to transport ions and organic matter across membranous walls, capture and utilize energy and transduce environmental signals. In modern organisms, all these functions are preformed by membrane proteins. We make the parsimonious assumption that in the protobiological milieu the same functions were carried out by their simple analogs - peptides. This, however, required that simple peptides could self-organize into ordered, functional structures. In a series of detailed, molecular-level computer simulations we demonstrated how this is possible. One example is the peptide (LSLLLSL)3 which forms a trameric bundle capable of transporting protons across membranes. Another example is the transmembrane pore of the influenza M2 protein. This aggregate of four identical alpha-helices, each built of 25 amino acids, forms an efficient and selective voltage-gated proton channel. Our simulations explain the gating mechanism in this channel. The channel can be re-engineered into a simple proton pump.

Pohorille, Andrew↗
NASA NTRS2002

Enzyme-based CO2 capture for advanced life support

Elevated CO2 levels in air can lead to impaired functioning and even death to humans. Control of CO2 is critical in confined spaces that have little physical or biological buffering capacity (e.g., spacecraft, submarines, or aircraft). A novel enzyme-based contained liquid membrane bioreactor was designed for CO2 capture and certain application cases are reported in this article. The results show that the liquid layer accounts for the major transport resistance. With addition of carbonic anhydrase, the transport resistance decreased by 71%. Volatile organic compounds of the type and concentration expected to be present in either the crew cabin or a plant growth chamber did not influence carbonic anhydrase activity or reactor operation during 1-day operation. Alternative sweep method studies, examined as a means of eliminating consumables, showed that the feed gas could be used successfully in a bypass mode when combined with medium vacuum pressure (-85 kPa) to achieve CO2 separation comparable to that with an inert sweep gas. The reactor exhibited a selectivity for CO2 versus N2 of 1400:1 and CO2 versus O2 is 866:1. The CO2 permeance was 1.44 x 10(-7) mol m-2 Pa-1 s-1 (4.3 x 10(-4) cm3 cm-2 s-1 cmHg-1) at a feed concentration of 0.1% CO2. These data show that the enzyme-based contained liquid membrane is a promising candidate technology that may be suitable for NASA applications to control CO2 in the crew or plant chambers.

NASA Discipline Life Support Systems↗
NASA NTRS2011

Atomic Simulation of Complex DNA DSBs and the Interactions with the Ku70/80 Heterodimer

DNA double strand breaks (DSBs) induced by ionizing radiation (IR) usually contain modified bases such as 8-oxo-7,8-dihydroguanine (8-oxoG) and thymine glycol, apurinic/apyrimidinic (AP) sites, 2-deoxyribonolactone, or single-strand breaks (SSBs). The presence of such lesions in close proximity to the DSB terminus makes the DNA nicks more difficult to repair and rejoin than endogenously induced simple DSBs, and as such a major determinant of the biological effects of high linear energy transfer (LET) radiation as encountered in space travel. In this study we conducted molecular dynamics simulations on a series of DNA duplexes with various complex lesions of 8-oxoG and AP sites, in an effort to investigate the effects of such lesions to the structural integrity and stability of DNA after insulted by IR. We also simulated the interaction of such complex DSBs with the Ku70/80 heterodimer, the first protein in mammalian cells to embark the non-homologous end joining (NHEJ) DNA repair pathway. The results indicate, compared to DNA with simple DSBs, the complex lesions can enhance the hydrogen bonds opening rate at the DNA terminus, and increase the mobility of the whole duplex, thus they present more deleterious effects to the genome integrity if not captured and repaired promptly in cells. Simulations also demonstrate the binding of Ku drastically reduces structural disruption and flexibility caused by the complex lesions, and the interactions of Ku with complex DSBs have a different potential energy landscape from the bound structure with simple DSB. In all complex DSBs systems, the binding of DSB terminus with Ku70 is softened while the binding of the middle duplex with Ku80 is tightened. This energy shift may help the Ku protein to secure at the DSB terminus for a longer time, so that other end processing factors or repair pathways can proceed at the lesions before NHEJ repair process starts. These atomic simulations may provide valuable new insight into the selective action of repair proteins on damaged DNA.

Hu, Shaowen↗
NASA NTRS2010

Focal Plane Geometry Characterization of the Kepler Mission

The Kepler Mission focal plane contains 42 charge-coupled device (CCD) photodetectors. Each CCD is composed of 2.2 million square pixels, 27 micrometers on a side, arranged in a grid of 2,200 columns by 1,044 rows. The science goals of the Kepler Mission require that the position of each CCD be determined with an accuracy of 0.1 pixels, corresponding to 2.7 micrometers or 0.4 seconds of arc, a level which is not achievable through pre-flight metrology. We describe a technique for determining the CCD positioning using images of the Kepler field of view (FOV) obtained in flight. The technique uses the fitted centroid row and column positions of 400 pre-selected stars on each CCD to obtain empirical polynomials which relate sky coordinates (right ascension and declination) to chip coordinates (row and column). The polynomials are in turn evaluated to produce constraints for a nonlinear model fit which directly determines the model parameters describing the location and orientation of each CCD. The focal plane geometry characterization algorithm is itself embedded in an iterative process which determines the focal plane geometry and the Pixel Response Function for each CCD in a self-consistent manner. In addition to the fully automated calculation, a person-in-the-loop implementation was developed to allow an initial determination of the geometry in the event of large misalignments, achieving a much looser capture tolerance for more modest accuracy and reduced automation.

ccd↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗
DOE OSTI2022

Capturing the ground state of uranium dioxide from first principles: Crystal distortion, magnetic structure, and phonons

Uranium dioxide (UO 2 ) remains a formidable challenge for first-principles approaches due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+U to explore UO 2 at zero temperature, incorporating all the aforementioned phenomena. The technical challenge is to navigate the many metastable electronic states produced by DFT+U, which is accomplished using f-orbital occupation matrix control to search for the ground state. We restrict our search to the high-symmetry ferromagnetic phase, including spin-orbit coupling, which produces a previously unreported occupation matrix. This newfound occupation matrix is then used as an initialization to explore the broken symmetry phases. We find the oxygen cage distortion of the 3k antiferromagnetic state to be in excellent agreement with experiments, and both the spin-orbit coupling and the Hubbard U are critical ingredients. Further, we demonstrate that only select phonon modes have a strong dependence on the Hubbard U, whereas magnetic ordering has only a small influence overall. We perform measurements of the phonon dispersion curves using inelastic neutron scattering, and our calculations show good agreement when using reasonable values of U. The quantitative success of DFT+U warrants exploration of thermal transport and other observables within this level of theory.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Advanced Simulation and Experiments of Strongly Coupled Geomechanics and Flow for Gas Hydrate Deposits: Validation and Field Application. Final Report

The objectives of the proposed research are (1) to investigate geomechanical responses induced by depressurization experimentally and numerically; (2) to enhance the current numerical simulation technology in order to simulate complex physically coupled processes by depressurization and (3) to perform in-depth numerical analyses of two selected potential production test sites: one based on the deposits observed at the Ulleung basin UBGH2-6 site; and the other based on well-characterized accumulations from the westend Prudhoe Bay. To these ends, the recipient will have the following specific objectives: 1). Information obtained from multi-scale experiments previously conducted at the recipient’s research partner (the Korean Institute of Geoscience and Mineral Resources (KIGAM)) that were designed to represent the most promising known Ulleung Basin gas hydrate deposit as drilled at site UBGH2-6 will be evaluated (Task 2). These findings will be further tested by new experimental studies at Lawrence Berkeley National Laboratory (LBNL) and Texas A&M (TAMU) (Task 3) that are designed capture complex coupled physical processes between flow and geomechanics, such as sand production, capillarity, and formation of secondary hydrates. The findings of Tasks 2 and 3 will be used to further improve numerical codes. 2) Develop (in Tasks 4 through 6) an advanced coupled geomechanics and non-isothermal flow simulator (T+MAM) to account for large deformation and strong capillarity. This new code will be validated using data from the literature, from previous work by the project team, and with the results of the proposed experimental studies. The developed simulator will be applied to both Ulleung Basin and Prudhoe Bay sites, effectively addressing complex geomechanical and petrophysical changes induced by depressurization (e.g., frost-heave, strong capillarity, cryo-suction, induced fracturing, and dynamic permeability).

02 PETROLEUM↗
NASA NTRS1991

Ca-41 in iron falls, Grant and Estherville - Production rates and related exposure age calculations

Results are presented of the first phase of a Ca-41 cosmogenic studies program aimed at establishing baseline concentrations and trends in selected meteorites and the use of Ca-41 in estimating exposure ages and preatmospheric meteorite radii. The average Ca-41 saturation activity recorded in four small iron falls is 24 +/-1 dpm/kg. This finding, together with measurements at the center and surface of the large iron Grant, indicates that production of Ca-41 from spallation on iron is weakly dependent on shielding to depths as large as 250 g/sq cm. The (K-41)-Ca-41 exposure age of Grant is estimated at 330 +/-50 My, and an upper limit to its terrestrial age of 43 +/-15 ky. A comparison of the Ca-41 contents of stony and metallic material separated from the mesosiderite Estherville identifies low-energy neutron capture on native Ca as a second important channel of production. It is found that the Ca-41 signal in the stone phase from three meteorites correlates with their size, and that the inferred low-energy neutron fluxes vary by a factor of at least 20.

Fink, D.↗
NASA NTRS2011

Solar Dynamics Observatory Guidance, Navigation, and Control System Overview

The Solar Dynamics Observatory (SDO) was designed and built at the Goddard Space Flight Center, launched from Cape Canaveral on February 11, 2010, and reached its final geosynchronous science orbit on March 16, 2010. The purpose of SDO is to observe the Sun and continuously relay data to a dedicated ground station. SDO remains Sun-pointing throughout most of its mission for the instruments to take measurements of the Sun. The SDO attitude control system (ACS) is a single-fault tolerant design. Its fully redundant attitude sensor complement includes sixteen coarse Sun sensors (CSSs), a digital Sun sensor (DSS), three two-axis inertial reference units (IRUs), and two star trackers (STs). The ACS also makes use of the four guide telescopes included as a part of one of the science instruments. Attitude actuation is performed using four reaction wheels assemblies (RWAs) and eight thrusters, with a single main engine used to provide velocity-change thrust for orbit raising. The attitude control software has five nominal control modes, three wheel-based modes and two thruster-based modes. A wheel-based Safehold running in the attitude control electronics box improves the robustness of the system as a whole. All six modes are designed on the same basic proportional-integral-derivative attitude error structure, with more robust modes setting their integral gains to zero. This paper details the final overall design of the SDO guidance, navigation, and control (GN&C) system and how it was used in practice during SDO launch, commissioning, and nominal operations. This overview will include the ACS control modes, attitude determination and sensor calibration, the high gain antenna (HGA) calibration, and jitter mitigation operation. The Solar Dynamics Observatory mission is part of the NASA Living With a Star program, which seeks to understand the changing Sun and its effects on the Solar System, life, and society. To this end, the SDO spacecraft carries three Sun-observing instruments: Helioseismic and Magnetic Imager (HMI), led by Stanford University; Atmospheric Imaging Assembly (AIA), led by Lockheed Martin Space and Astrophysics Laboratory; and Extreme Ultraviolet Variability Experiment (EVE), led by the University of Colorado. The basic mission is to observe the Sun for a very high percentage of the 5-year mission (10-year goal) with long stretches of uninterrupted observations and with constant, high-data-rate transmission to a dedicated ground station to be located in White Sands, New Mexico. These goals guided the design of the spacecraft bus that will carry and service the three-instrument payload. Overarching design goals for the bus are geosynchronous orbit, near-constant Sun observations with the ability to fly through eclipses, and constant HGA contact with the dedicated ground station. A three-axis stabilized ACS is needed both to point at the Sun accurately and to keep the roll about the Sun vector correctly positioned with respect to the solar north pole. This roll control is especially important for the magnetic field imaging of HM I. The mission requirements have several general impacts on the ACS design. Both the AIA and HMI instruments are very sensitive to the blurring caused by jitter. Each has an image stabilization system (ISS) with some ability to filter out high frequency motion, but below the bandwidth of the ISS the control system must compensate for disturbances within the ACS bandwidth or avoid exciting jitter at higher frequencies. Within the ACS bandwidth, the control requirement imposed by AIA is to place the center of the solar disk no more than 2 arc sec, 3 , from a body-defined target based on one of the GTs that accompany the instrument. This body-defined target, called the science reference boresight (SRB), was determined from the postlaunch orientation of the GTs by averaging the bounding telescope boresights for pitch to get a pitch SRB coordinate, and by averaging the bounding boresights for yaw toet the yaw SRB coordinate. The location of this SRB in the 0.5-deg field-of-view for each GT then becomes the central target for each telescope; one GT is selected for use as the ACS controlling guide telescope (CGT) at any given time. Fine Sun-pointing is effected based on this SRB for all three instruments when the Sun is within the linear range of the CGT. In addition to limiting jitter, HMI science requires averaging several observations, making the instrument sensitive to low frequency motion that induces differential motion between each observation. This requires the spacecraft attitude to be stable about the roll axis to approximately 10 arcsec over a ten-minute period. Instrument calibrations require that the spacecraft point the SRB up to 2.5 degrees in pitch and yaw away from the center of the Sun, placing the Sun outside the field-of-view of the guide telescopes. In such instances, when the GTs cannot provide the definitive target for the ACS, on-board attitude determination combined with ephemeris prediction of the Sun direction must provide the definitive target. EVE is capable of observing the Sun with less dependence on attitude control. However, the ground data processing needs for calibrations result in the most strict attitude knowledge requirements for the mission: [35,70,70] arcsec, 3 , of knowledge with respect to the center of the solar disk. In addition to driving the ACS sensor selection, the knowledge requirements, which have their effect primarily during Inertial mode calibrations, drive the accuracy requirements for the solar ephemeris. The need to achieve and maintain geosynchronous orbit (GEO) drove the need for high-efficiency propulsive systems and appropriate attitude control. The main engine provided high specific impulse for the maneuvers to attain GEO, while the smaller ACS thrusters managed the disturbance torques of the larger engine and provided the capability for much smaller adjustment burns on orbit. SDO s large solar profile means that solar radiation pressure is a large torque disturbance, and the momentum buildup from this disturbance and the GEO altitude drives the ACS to use thrusters to manage vehicle momentum. The demanding data capture budget for the mission, however, requires SDO to avoid frequent thruster maneuvers, while concerns about on-orbit jitter restrict the maximum desired wheel speeds desired from the RWAs. The plan for on-orbit wheel speed and momentum management will be discussed as well as what is now being done in operation after the jitter environment was characterized. The SDO ACS hardware complement is single-fault tolerant. Two main processors carry virtually identical copies of the command and data handling and ACS software, and two identical attitude control electronics (ACE) boxes carry Coldfire processors with contingency ACS software and other hardware interface cards; the ACE structure allows reaction wheels to be commanded by the Sun-pointing Safehold independent of the Mil Std 1553 data bus. The sixteen Adcole CSSs are grouped into primary and backup sets of eight sensors, each set providing the ability to calculate a sun vector. Each set of eight eyes provides full 4 -steradian coverage. The Adcole DSS comprises an optics head and a separate electronics box providing a 1553 data interface. The electronics box is mounted inside the Faraday cage created by the spacecraft bus module. The DSS head with its 32- deg square FOV is mounted on the instrument module with its boresight along the spacecraft X axis, nearly aligned with the Sun during observations. Adcole has designed the DSS calibration parameters so that the accuracy is 0.24 arcminutes within 10 deg of the boresight, and diminishes to 3 arcminutes as the Sun moves towards the edges of its FOV . This DSS calibration scheme provides higher accuracy attitude determination over the range of the instrument calibration maneuvers.

Morgenstern, Wendy M.↗
DOE OSTI2021

Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

Abstract This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe 2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe 2 , the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

Zhang, Xu↗
DOE OSTI2022

X 17 boson and the H 3 ( p , e + e – ) He 4 and He 3 ( n , e + e – ) He 4 processes: A theoretical analysis

The present work deals with e + – e – pair production in the four-nucleon system. We first analyze the process as a purely electromagnetic one in the context of a state-of-the-art approach to nuclear strong-interaction dynamics and nuclear electromagnetic currents, derived from chiral effective field theory ( χ EFT ) . Next, we examine how the exchange of a hypothetical low-mass boson would impact the cross section for such a process. We consider several possibilities, that this boson is either a scalar, pseudoscalar, vector, or axial particle. The ab initio calculations use exact hyperspherical-harmonics methods to describe the bound state and low-energy spectrum of the A = 4 continuum, and they fully account for initial state interaction effects in the 3 + 1 clusters. While electromagnetic interactions are treated to high orders in the chiral expansion, the interactions of the hypothetical boson with nucleons are modeled in leading-order χ EFT (albeit, in some instances, selected subleading contributions are also accounted for). We also provide an overview of possible future experiments probing pair production in the A = 4 system at a number of candidate facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗