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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Navigating the maze: the impact of configurability in bioinformatics software

The bioinformatics software domain contains thousands of applications for automating tasks such as the pairwise alignment of DNA sequences, building and reasoning about metabolic models or simulating growth of an organism. Its end users range from sophisticated developers to those with little computational experience. In response to their needs, developers provide many options to customize the way their algorithms are tuned. Yet there is little or no automated help for the user in determining the consequences or impact of the options they choose. In this paper we describe our experience working with configurable bioinformatics tools. We find limited documentation and help for combining and selecting options along with variation in both functionality and performance. We also find previously undetected faults. We summarize our findings with a set of lessons learned, and present a roadmap for creating automated techniques to interact with bioinformatics software. We believe these will generalize to other types of scientific software.

McDevitt, Mikaela Cashman↗
NASA NTRS1984

Verification of an altitude decompression sickness prevention protocol for Shuttle operations utilizing a 10.s psi pressure stage

Three test series involving 173-man tess were conducted to define and verify a pre-extravehicular activity (EVA) denitrogenation procedure that would provide acceptable protection against altitude decompression sickness while minimizing the required duration of oxygen (O2) prebreathe in the suit prior to EVA. The tests also addressed the safety, in terms of incidence of decompression sickness, of conducting EVA's on consecutive days rather than on alternate days. The tests were conducted in an altitude chamber, subjects were selected as representative of the astronaut population, and EVA periods were simulated by reducing the chamber pressure to suit pressure while the subjects breathed O2 with masks and worked at EVA representative work rates. A higher than anticipated incidence of both venous bubbles (55%) and symptoms (26%) was measured following all denitrogenation protocols in this test. For the most part, symptoms were very minor and stabilized, diminished, or disappeared in the six-hour tests. Instances of clear, possible, or potential systemic symptoms were encountered only after use of the unmodified 10.2 psi protocol and not after the modified 10.2 psi protocol, the 3.5-hour O2 prebreathed protocol, or the 4.0-hour O2 prebreathe protocol. The high incidence of symptoms is ascribed to the type and duration of exercise and the sensitivity of the reporting technique to minor symptoms. Repeated EVA exposures after only 17 hours did not increase symptom or bubble incidence.

Waligora, J. M.↗
NASA NTRS1991

Noise transmission properties and control strategies for composite structures

A study of several component technologies required to apply active control techniques to reduce interior noise in composite aircraft structures is described. The mechanisms of noise transmission in an all composite, large-scale, fuselage model are studied in an experimental program and found similar to mechanisms found in conventional aircraft construction. Two primary conditions of structural acoustic response are found to account for the dominant interior acoustic response. A preliminary study of active noise control in cylinders used piezoceramic actuators as force inputs for a simple aluminum fuselage model. These actuators provided effective control for the same two conditions of noise transmission found in the composite fuselage structure. The use of piezoceramic actuators to apply force inputs overcomes the weight and structural requirements of conventional shaker actuators. Finally, in order to accurately simulate these types of actuators in a cylindrical shell, two analytical models are investigated that apply either in-plane forces or bending moments along the boundaries of a finite patch. It is shown that the bending model may not be as effective as the force model for exciting the low order azimuthal modes that typically dominate the structural acoustic response in these systems. This result will affect the arrangement and distribution of actuators required for effective active control systems.

Silcox, Richard J.↗
NASA NTRS2010

Optical and Microphysical Retrievals of Marine Stratocumulus Clouds off the Coast of Namibia from Satellite and Aircraft

Though the emphasis of the Southern Africa Regional Science Initiative 2000 (SAFARI-2000) dry season campaign was largely on emission sources and transport, the assemblage of aircraft (including the high altitude NASA ER-2 remote sensing platform and the University of Washington CV-580, UK MRF C-130, and South African Weather Bureau JRA in situ aircrafts) provided a unique opportunity for cloud studies. Therefore, as part of the SAFARI initiative, investigations were undertaken to assess regional aerosol-cloud interactions and cloud remote sensing algorithms. In particular, the latter part of the experiment concentrated on marine boundary layer stratocumulus clouds off the southwest coast of Africa. Associated with cold water upwelling along the Benguela current, the Namibian stratocumulus regime has received limited attention but appears to be unique for several reasons. During the dry season, outflow of continental fires and industrial pollution over this area can be extreme. From below, upwelling provides a rich nutrient source for phytoplankton (a source of atmospheric sulfur through DMS production as well as from decay processes). The impact of these natural and anthropogenic sources on the microphysical and optical properties of the stratocumulus is unknown. Continental and Indian Ocean cloud systems of opportunity were also studied during the campaign. SAFARI 2000 aircraft flights off the coast of Namibia were coordinated with NASA Terra Satellite overpasses for synergy with the Moderate Resolution Imaging Spectroradiometer (MODIS) and other Terra instruments. MODIS was developed by NASA and launched onboard the Terra spacecraft on December 18, 1999 (and Aqua spacecraft on May 4, 2002). Among the remote sensing algorithms developed and applied to this sensor are cloud optical and microphysical properties that include cloud thermodynamic phase, optical thickness, and effective particle radius of both liquid water and ice clouds. The archived products from these algorithms have applications in climate change studies, climate modeling, numerical weather prediction, and fundamental atmospheric research. The archived MODIS Collection 5 cloud products processing stream will be used to analyze low water cloud scenes off the Namibian and Angolan coasts during SAFARI 2000 time period, as well as other years. Pixel-level Terra and Aqua MODIS retrievals (l. km spatial resolution at nadir) and gridded (1' uniform grid) statistics of cloud optical thickness and effective particle radius will be presented, including joint probability distributions between the two quantities. In addition, perspectives from the MODIS Airborne Simulator, which flew on the ER-2 during SAFARI 2000 providing high spatial resolution retrievals (50 m at nadir), will be presented as appropriate. The H-SAF Program requires an experimental operational European-centric Satellite Precipitation Algorithm System (E-SPAS) that produces medium spatial resolution and high temporal resolution surface rainfall and snowfall estimates over the Greater European Region including the Greater Mediterranean Basin. Currently, there are various types of experimental operational algorithm methods of differing spatiotemporal resolutions that generate global precipitation estimates. This address will first assess the current status of these methods and then recommend a methodology for the H-SAF Program that deviates somewhat from the current approach under development but one that takes advantage of existing techniques and existing software developed for the TRMM Project and available through the public domain.

Platnick, Steven E.↗
DOE OSTI2024

Real-time hybrid controls of energy storage and load shedding for integrated power and energy systems of ships

This paper presents an original energy management methodology to enhance the resilience of ship power systems. The integration of various energy storage systems (ESS), including battery energy storage systems (BESS) and super-capacitor energy storage systems (SCESS), in modern ship power systems poses challenges in designing an efficient energy management system (EMS). The EMS proposed in this paper aims to achieve multiple objectives. The primary objective is to minimize shed loads, while the secondary objective is to effectively manage different types of ESS. Considering the diverse ramp-rate characteristics of generators, SCESS, and BESS, the proposed EMS exploits these differences to determine an optimal long-term schedule for minimizing shed loads. Furthermore, the proposed EMS balances the state-of-charge (SoC) of ESS and prioritizes the SCESS’s SoC levels to ensure the efficient operation of BESS and SCESS. For better computational efficiency, we introduce the receding horizon optimization method, enabling real-time EMS implementation. Further, a comparison with the fixed horizon optimization (FHO) validates its effectiveness. Simulation studies and results demonstrate that the proposed EMS efficiently manages generators, BESS, and SCESS, ensuring system resilience under generation shortages. Additionally, the proposed methodology significantly reduces the computational burden compared to the FHO technique while maintaining acceptable resilience performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Large Electrically and Chemically Tunable Rashba–Dresselhaus Effects in Ferroelectric CsGeX 3 (X = Cl, Br, I) Perovskites

Rashba–Dresselhaus effects, which originate from spin–orbit coupling and allow for spin manipulations, are actively explored in materials, following the pursuit of spintronics and quantum computing. However, materials that possess practically significant Rashba–Dresselhaus effects often contain toxic elements and offer little opportunity for the tunability of the effects. We used first-principles simulations to reveal that the recently discovered halide ferroelectrics in the CsGeX 3 (X = Cl, Br, I) family possess large and tunable Rashba-Dresselhaus effects. In particular, they give origin to the spin splitting of up to 171 meV in the valence band of CsGeI 3 . The value is chemically tunable and can decrease by 25% and 70% for CsGeBr 3 and CsGeCl 3 , respectively. Such chemical tunability could result in the engineering of desired values through a solid solution technique. Application of an electric field was found to result in structural changes that could decrease and increase spin splitting, leading to electrical tunability of the effect. In the vicinity of conduction and valence band extrema, the spin textures are mostly of the Rashba type, which is promising for spin-to-charge conversion applications. The spin directions are coupled with the polarization direction, leading to Rashba-ferroelectricity cofunctionality. Furthermore, our work identifies lead-free perovskite halides as excellent candidates for spin-based applications and is likely to stimulate further research in this direction.

Electric fields↗
DOE OSTI2022

Geometrically stabilized skyrmionic vortex in FeGe tetrahedral nanoparticles

The concept of topology has dramatically expanded the research landscape of magnetism, leading to the discovery of numerous magnetic textures with intriguing topological properties. A magnetic skyrmion is an emergent topological magnetic texture with a string-like structure in three dimensions and a disk-like structure in one and two dimensions. Skyrmions in zero dimensions have remained elusive due to challenges from many competing orders. Here, by combining electron holography and micromagnetic simulations, we uncover the real-space magnetic configurations of a skyrmionic vortex structure confined in a B20-type FeGe tetrahedral nanoparticle. An isolated skyrmionic vortex forms at the ground state and this texture shows excellent robustness against temperature without applying a magnetic field. Furthermore, our findings shed light on zero-dimensional geometrical confinement as a route to engineer and manipulate individual skyrmionic metastructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Observations of grain-boundary phase transformations in an elemental metal

The theory of grain boundary (the interface between crystallites, GB) structure has a long history 1 and the concept of GBs undergoing phase transformations was proposed 50 years ago 2,3 . The underlying assumption was that multiple stable and metastable states exist for different GB orientations 4,5,6 . The terminology ‘complexion’ was recently proposed to distinguish between interfacial states that differ in any equilibrium thermodynamic property 7 . Different types of complexion and transitions between complexions have been characterized, mostly in binary or multicomponent systems 8,9,10,11,12,13,14,15,16,17,18,19 . Simulations have provided insight into the phase behaviour of interfaces and shown that GB transitions can occur in many material systems 20,21,22,23,24 . However, the direct experimental observation and transformation kinetics of GBs in an elemental metal have remained elusive. In this work we demonstrate atomic-scale GB phase coexistence and transformations at symmetric and asymmetric $[11\bar{1}]$ tilt GBs in elemental copper. Atomic-resolution imaging reveals the coexistence of two different structures at Σ19b GBs (where Σ19 is the density of coincident sites and b is a GB variant), in agreement with evolutionary GB structure search and clustering analysis 21,25,26 . We also use finite-temperature molecular dynamics simulations to explore the coexistence and transformation kinetics of these GB phases. Our results demonstrate how GB phases can be kinetically trapped, enabling atomic-scale room-temperature observations. Our work paves the way for atomic-scale in situ studies of metallic GB phase transformations, which were previously detected only indirectly 9,15,27,28,29 , through their influence on abnormal grain growth, non-Arrhenius-type diffusion or liquid metal embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The SAGES Legacy Unifying Globulars and Galaxies survey (SLUGGS): sample definition, methods, and initial results

We introduce and provide the scientific motivation for a wide-field photometric and spectroscopic chemodynamical survey of nearby early-type galaxies (ETGs) and their globular cluster (GC) systems. The SAGES Legacy Unifying Globulars and GalaxieS (SLUGGS) survey is being carried out primarily with Subaru/Suprime-Cam and Keck/DEIMOS. The former provides deep gri imaging over a 900 arcmin{sup 2} field-of-view to characterize GC and host galaxy colors and spatial distributions, and to identify spectroscopic targets. The NIR Ca II triplet provides GC line-of-sight velocities and metallicities out to typically ∼8 R {sub e}, and to ∼15 R {sub e} in some cases. New techniques to extract integrated stellar kinematics and metallicities to large radii (∼2-3 R {sub e}) are used in concert with GC data to create two-dimensional (2D) velocity and metallicity maps for comparison with simulations of galaxy formation. The advantages of SLUGGS compared with other, complementary, 2D-chemodynamical surveys are its superior velocity resolution, radial extent, and multiple halo tracers. We describe the sample of 25 nearby ETGs, the selection criteria for galaxies and GCs, the observing strategies, the data reduction techniques, and modeling methods. The survey observations are nearly complete and more than 30 papers have so far been published using SLUGGS data. Here we summarize some initial results, including signatures of two-phase galaxy assembly, evidence for GC metallicity bimodality, and a novel framework for the formation of extended star clusters and ultracompact dwarfs. An integrated overview of current chemodynamical constraints on GC systems points to separate, in situ formation modes at high redshifts for metal-poor and metal-rich GCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Interactive Correlation Analysis and Visualization of Climate Data

The relationship between our ability to analyze and extract insights from visualization of climate model output and the capability of the available resources to make those visualizations has reached a crisis point. The large volume of data currently produced by climate models is overwhelming the current, decades-old visualization workflow. The traditional methods for visualizing climate output also have not kept pace with changes in the types of grids used, the number of variables involved, and the number of different simulations performed with a climate model or the feature-richness of high-resolution simulations. This project has developed new and faster methods for visualization in order to get the most knowledge out of the new generation of high-resolution climate models. While traditional climate images will continue to be useful, there is need for new approaches to visualization and analysis of climate data if we are to gain all the insights available in ultra-large data sets produced by high-resolution model output and ensemble integrations of climate models such as those produced for the Coupled Model Intercomparison Project. Towards that end, we have developed new visualization techniques for performing correlation analysis. We have also introduced highly scalable, parallel rendering methods for visualizing large-scale 3D data. This project was done jointly with climate scientists and visualization researchers at Argonne National Laboratory and NCAR.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

DSMC Simulation of Shock/Shock Interactions: Emphasis on Type IV Interactions

This paper presents the results of a numerical study of shock/shock interactions that include both the Edney type IV and type III interactions, with emphasis on the type IV interactions. Computations are made using the direct simulation Monte Carlo (DSMC) method of Bird for Mach 10 air flow, as produced in the ONERA R5Ch low-density wind tunnel. The simulations include the flow about a shock generator which creates a relatively weak oblique shock that impinges on a much stronger cylinder bow shock. The sensitivity and characteristics of the interactions are examined by varying the horizontal distance separating the shock generator leading edge and cylinder. Results of the simulation for one separation distance are compared with wind tunnel measurements. Comparisons are made for surface heating and pressure and for flow-field values of density and rotational temperatures, as obtained with the Dual-line Coherent Anti-Stokes Scattering (DL-CARS) technique. The comparisons between experiment and calculation yield a consistent description of the shock interaction features and a consistent description of the surface heating and pressure distributions, with the exception of the peak values-the computed values being greater than the measured values.

Moss, J. N.↗
NASA NTRS2006

Retrieving Storm Electric Fields from Aircrfaft Field Mill Data: Part II: Applications

The Lagrange multiplier theory developed in Part I of this study is applied to complete a relative calibration of a Citation aircraft that is instrumented with six field mill sensors. When side constraints related to average fields are used, the Lagrange multiplier method performs well in computer simulations. For mill measurement errors of 1 V m(sup -1) and a 5 V m(sup -1) error in the mean fair-weather field function, the 3D storm electric field is retrieved to within an error of about 12%. A side constraint that involves estimating the detailed structure of the fair-weather field was also tested using computer simulations. For mill measurement errors of 1 V m(sup -l), the method retrieves the 3D storm field to within an error of about 8% if the fair-weather field estimate is typically within 1 V m(sup -1) of the true fair-weather field. Using this type of side constraint and data from fair-weather field maneuvers taken on 29 June 2001, the Citation aircraft was calibrated. Absolute calibration was completed using the pitch down method developed in Part I, and conventional analyses. The resulting calibration matrices were then used to retrieve storm electric fields during a Citation flight on 2 June 2001. The storm field results are encouraging and agree favorably in many respects with results derived from earlier (iterative) techniques of calibration.

Koshak, William↗
DOE OSTI2017

Application of NSUF Capabilities Towards Understanding the Emulation of High Dose Neutron Irradiations with Ion Beams

Development of new materials for current nuclear power plants (NPPs) or materials for new NPPs requires extensive research, development, and deployment programs. Central to these efforts, particularly for core internals, are studies on the microstructural and mechanical changes due to neutron irradiation. These radiation effects studies are typically completed using materials test reactors followed by expensive and time-consuming post-irradiation examinations (PIE). This sluggish approach has severely limited the nuclear materials field to develop new materials or verify materials for new reactor design use. It is also very difficult to achieve the high levels of damage proposed for future reactors. A logical approach to accelerating the field is the application of ion beams to simulate neutron damage, especially for high dose applications. Ion beams have been used for decades to study radiation effects but not to emulate high dose reactor irradiations. In this regard, new (or renewed) methods for ion beam irradiations, new developments in materials characterization, and greater understanding on the governing mechanisms controlling observed radiation effects have led to a need for further studies to refine the technique. A primary challenge is the ability to determine the ion irradiation conditions that produce microstructures and mechanical properties relevant to in-core neutron irradiation conditions. A large, multi-disciplinary, multi-laboratory program deemed the High Fidelity Ion Beam Simulation of High Dose Neutron Irradiation has been formed to assess and overcome the challenges associated with emulating high dose neutron irradiations using ion beams. Central to this program is the use of dual-beam ion irradiations and corresponding neutron irradiations within the BOR-60 fast reactor. These irradiations have produced hundreds of specimens for microstructural and mechanical characterization. A significant issue regarding the samples is the radioactivity of the neutron irradiated specimens as well as the need to characterize both irradiation types using the same equipment to maintain consistency and repeatability. The use of the Nuclear Science User Facilities (NSUF) has been central towards overcoming the mentioned issues and thereby enabling robust PIE in both the ion and neutron irradiated specimens of interest. In particular, the electron microscopes housed within the Low Activation Materials Development and Analysis (LAMDA) facility at Oak Ridge National Laboratory (ORNL) - an NSUF partner facility - has been instrumental in gathering high quality data for analysis. This paper will briefly highlight the PIE efforts using the NSUF capabilities within LAMDA.

36 MATERIALS SCIENCE↗
DOE OSTI2021

EXTRACTING HUMAN RELIABILITY FINDINGS FROM HUMAN FACTORS STUDIES IN THE HUMAN SYSTEMS SIMULATION LABORATORY

Modernization of U.S. nuclear power plants (NPPs) is widespread, with most plants currently replacing and transitioning equipment, control systems, and human system interfaces (HSI)s from analog to digital displays. This conversion remedies the obsolescence of analog parts along with needs for increased intuitiveness of design, safety, and capabilities. The Human Factors and Reliability team at Idaho National Laboratory (INL) carried out twelve control room modernization studies in the newly designed Human Systems Simulation Laboratory (HSSL) over nine years. The HSSL was constructed as a testbed for evaluating human factors techniques and performance measures, HSI frameworks, and cutting-edge operational concepts in NPPs. Installing a full-scope training simulator enabled direct design and evaluation work on the same instrumentation and control (I&C) and HSIs located at U.S. plants. The subsequent addition of glass top bays afforded crews opportunities to implement operations via the simulator using full-scale representations of their home NPP. Additionally, functional HSI prototypes were created, providing an environment for operator-in-the-loop benchmark studies. The HSSL has assisted in upgrades of six commercial NPP control rooms and served as an invaluable proving ground for new NPP operations technology. Human reliability analysis (HRA) was not originally the focus of the studies; however, data relating to HRA such as type and frequency of human errors can be extracted from the studies. INL is currently extracting data from the HSSL study reports to apprise how information gathered from simulation, HSI, and other related studies can create a broad look across different data sources to help inform HRA methods.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Above and belowground connections and species interactions: Controls over ecosystem fluxes

The ultimate goal of this work was to quantify soil and volatile organic compound fluxes as a function of tree species and associated mycorrhizal associations in an intact forest, but also to describe the physical and biological factors that control these emissions. The results of this research lay the foundation toward an improved mechanistic understanding of carbon pathways, fluxes, and ecosystem function, ultimately improving the representation of forest ecosystems in Earth System models. To this end, a multidisciplinary approach was necessary to fill a critical gap in our understanding of how soil and root processes may influence whole-ecosystem carbon-based volatile fluxes in the face of a rapidly changing climate. We developed a series of novel sampling protocols and coupled a variety of advanced analytical techniques, resulting in findings relevant across disciplines. Furthermore, we leveraged existing infrastructure, research sites, and datasets to design a low-cost exploratory project that links belowground processes, soil volatile emissions, and total ecosystem carbon budgets. Measurements from soil collars installed across a species/mycorrhizal gradient at the DOE-supported Moran Monroe State Forest Ameriflux tower site suggest that leaf litter is the primary source of belowground and forest floor volatile emissions, but the strength of this source is significantly affected not only by leaf litter type, but the strength of the soil as a sink. Results suggest that the strength of the sink is influenced by tree species-specific associated microbial communities that change throughout the season as a function of temperature, soil moisture, leaf litter inputs, and phenology. The magnitude of the observed volatile fluxes from the forest floor is small relative to total aboveground ecosystem flux, but the contribution of these emissions to volatile-mediated ecological interactions and soil processes (e.g. nitrification) varies substantially across the growing season. This research lays the foundation to answer important questions regarding the impacts of seasonality and forest composition on belowground volatile source-sink dynamics in mediating nutrient cycling and biogeochemistry dynamics—critical components of overall ecosystem functioning. In collaboration with the Environmental Simulations Unit (EUS) at the Helmholtz Zentrum in Munich, Germany (headed by Prof. Dr. Joerg-Peter Schinitzler), we investigated carbon investment in above and belowground plant volatile compounds in response to environmental conditions and mycorrhizal associations. Using the sophisticated phytotron facility and on-line trace gas instruments, we conducted controlled laboratory experiments that showed that biotic stresses, such as herbivore feeding, can alter the magnitude of belowground volatile emissions as well as carbon allocation towards these volatiles. We saw no effect of mycorrhizae on any induced response, suggesting that microbial effects were unrelated to source-sink dynamics driving terpene emissions. Furthermore, the results suggest that even though enzyme activity responsible for root volatile synthesis is up-regulated following herbivory, the sink strength of the soil can significantly impact what is measured at the soil/atmosphere interface and thereby what enters the atmosphere. This is important as scientists may be underestimating the magnitude of belowground volatile emissions and their influence on belowground interactions due to limitations associated with current sampling techniques. These key findings are being integrated with results from a hydroxyl radical reactivity-VOC campaign and a late season litter removal experiment to offer a comprehensive mechanistic understanding of the sources and controls over soil volatile emissions, particularly during times of the year when vegetative aboveground emissions are low (leaf senescence). Ultimately, these coupled field and laboratory experiments offer insights into seasonal dynamics of volatile emissions and the mechanisms that control carbon allocation to these compounds with an eye towards improving carbon budgets, nutrient cycling, and terrestrial ecosystem models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

A NEW MULTI-BAND RADIAL VELOCITY TECHNIQUE FOR DETECTING EXOPLANETS AROUND ACTIVE STARS

The radial velocity (RV) technique is one of the most efficient ways of detecting exoplanets. However, large RV jitters induced by starspots on an active star can inhibit detection of any exoplanet present or even lead to a false positive detection. This paper presents a new multi-band RV technique capable of substantially reducing starspot-induced RV jitters from stellar RV measurements to allow efficient and accurate extraction of RV signals caused by exoplanets. It takes full advantage of the correlation of RV jitters at different spectral bands and the independence of exoplanet signals at the corresponding bands. Simulations with a single-spot model and a multi-spot model have been conducted to investigate the RV jitter reduction capability of this method. The results show that this method can reduce the RV jitter amplitude by at least an order of magnitude, allowing detection of weaker exoplanet signals without significantly increasing RV observation time and cadence. This method can greatly reduce the observation time required to detect Earth-like planets around solar type stars with {approx}0.1 m s{sup -1} long term Doppler precision if spot-induced jitter is the dominant astrophysical noise source for RV measurements. This method can work efficiently for RV jitter removal if: (1) all the spots on a target star have approximately the same temperature during RV observations; (2) the RV jitter amplitude changes with wavelength, i.e., the RV jitter amplitude ratio, {alpha}, between two different spectral bands is not close to one; (3) the spot-induced RV jitter dominates the RV measurement error.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1971

The fabrication, testing and delivery of boron/epoxy and graphite/epoxy nondestructive test standards

A description is given of the boron/epoxy and graphite/epoxy nondestructive test standards which were fabricated, tested and delivered to the National Aeronautics and Space Administration. Detailed design drawings of the standards are included to show the general structures and the types and location of simulated defects built into the panels. The panels were laminates with plies laid up in the 0 deg, + or - 45 deg, and 90 deg orientations and containing either titanium substrates or interlayered titanium perforated shims. Panel thickness was incrementally stepped from 2.36 mm (0.093 in.) to 12.7 mm (0.500 in.) for the graphite/epoxy standards, and from 2.36 mm (0.093 in.) to 6.35 mm (0.25 in.) for the boron/epoxy standards except for the panels with interlayered shims which were 2.9 mm (0.113 in.) maximum thickness. The panel internal conditions included defect free regions, resin variations, density/porosity variations, cure variations, delaminations/disbonds at substrate bondlines and between layers, inclusions, and interlayered shims. Ultrasonic pulse echo C-scan and low-kilovoltage X-ray techniques were used to evaluate and verify the internal conditions of the panels.

Pless, W. M.↗