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Modeling of advanced accelerator concepts

Computer modeling is essential to research on Advanced Accelerator Concepts (AAC), as well as to their design and operation. This paper summarizes the current status and future needs of AAC systems and reports on several key aspects of (i) high-performance computing (including performance, portability, scalability, advanced algorithms, scalable I/Os and In-Situ analysis), (ii) the benefits of ecosystems with integrated workflows based on standardized input and output and with integrated frameworks developed as a community, and (iii) sustainability and reliability (including code robustness and usability).

47 OTHER INSTRUMENTATION↗

KEPLER INPUT CATALOG: PHOTOMETRIC CALIBRATION AND STELLAR CLASSIFICATION

We describe the photometric calibration and stellar classification methods used by the Stellar Classification Project to produce the Kepler Input Catalog (KIC). The KIC is a catalog containing photometric and physical data for sources in the Kepler mission field of view; it is used by the mission to select optimal targets. Four of the visible-light (g, r, i, z) magnitudes used in the KIC are tied to Sloan Digital Sky Survey magnitudes; the fifth (D51) is an AB magnitude calibrated to be consistent with Castelli and Kurucz (CK) model atmosphere fluxes. We derived atmospheric extinction corrections from hourly observations of secondary standard fields within the Kepler field of view. For these filters and extinction estimates, repeatability of absolute photometry for stars brighter than magnitude 15 is typically 2%. We estimated stellar parameters {l_brace}T{sub eff}, log (g), log (Z), E{sub B-V}{r_brace} using Bayesian posterior probability maximization to match observed colors to CK stellar atmosphere models. We applied Bayesian priors describing the distribution of solar-neighborhood stars in the color-magnitude diagram, in log (Z), and in height above the galactic plane. Several comparisons with samples of stars classified by other means indicate that for 4500 K {<=}T{sub eff} {<=} 6500 K, our classifications are reliable within about {+-}200 K and 0.4 dex in log (g) for dwarfs, with somewhat larger log (g) uncertainties for giants. It is difficult to assess the reliability of our log (Z) estimates, but there is reason to suspect that it is poor, particularly at extreme T{sub eff}. Comparisons between the CK models and observed colors are generally satisfactory with some exceptions, notably for stars cooler than 4500 K. Of great importance for the Kepler mission, for T{sub eff} {<=} 5400 K, comparison with asteroseismic results shows that the distinction between main-sequence stars and giants is reliable with about 98% confidence. Larger errors in log (g) occur for warmer stars, for which our filter set provides inadequate gravity diagnostics. The KIC is available through the MAST data archive.

79 ASTRONOMY AND ASTROPHYSICS↗

New model of calculating the energy transfer efficiency for the spherical theta-pinch device

Ion-beam-plasma-interaction plays an important role in the field of warm dense matter and inertial confinement fusion. A spherical theta pinch is proposed to act as a plasma target in various applications including a plasma stripper cell. One key parameter for such applications is the free electron density. A linear dependency of this density to the amount of energy transferred into the plasma from an energy storage was found by Teske. Since the amount of stored energy is known, the energy transfer efficiency is a reliable parameter for the design of a spherical theta pinch device. As the main assumption of a constant reflected plasma resistance is contradictory by the measured data, the traditional two models of energy transfer efficiency will lead to wrong results. From measurements, the parasitic resistance is derived as constant. Based on this key parameter, a new model is proposed. Due to no assumption, the new model is considered as exact. Further, a comparison of these three different models is given at a fixed operation voltage for the full range of working gas pressures. Due to the inappropriate assumptions included in the traditional models, one owns a tendency to overestimate the energy transfer efficiency whereas the other leads to an underestimation. Applying our new model to a wide spread set of operation voltages and gas pressures, an overall picture of the energy transfer efficiency results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Expert Elicitation on Wind Farm Control

Wind farm control is an active and growing field of research in which the control actions of individual turbines in a farm are coordinated, accounting for inter-turbine aerodynamic interaction, to improve the overall performance of the wind farm and to reduce costs. The primary objectives of wind farm control include increasing power production, reducing turbine loads, and providing electricity grid support services. Additional objectives include improving reliability or reducing external impacts to the environment and communities. In 2019, a European research project (FarmConners) was started with the main goal of providing an overview of the state-of-the-art in wind farm control, identifying consensus of research findings, data sets, and best practices, providing a summary of the main research challenges, and establishing a roadmap on how to address these challenges. Complementary to the FarmConners project, an IEA Wind Topical Expert Meeting (TEM) and two rounds of surveys among experts were performed. From these events we can clearly identify an interest in more public validation campaigns. Additionally, a deeper understanding of the mechanical loads and the uncertainties concerning the effectiveness of wind farm control are considered two major research gaps.

17 WIND ENERGY↗

Oxygen requirement of germinating flax seeds

Plant experiments in earth orbit are typically prepared on the ground and germinated in orbit to study gravity effects on the developing seedlings. Germination requires the breakdown of storage compounds, and this metabolism depends upon respiration, making oxygen one of the limiting factors in seed germination. In microgravity lack of run-off of excess water requires careful testing of water dispensation and oxygen availability. In preparation for a shuttle experiment (MICRO on STS-107) we studied germination and growth of flax (Linum usitatissimum L.) seedlings in the developed hardware (Magnetic Field Chamber, MFC). We tested between four to 32 seeds per chamber (air volume=14 mL) and after 36 h measured the root length. At 90 microliters O2 per seed (32 seeds/chamber), the germination decreased from 94 to 69%, and the root length was reduced by 20%, compared to 8 seeds per chamber. Based on the percent germination and root length obtained in controlled gas mixtures between 3.6 and 21.6% O2 we determined the lower limit of reliable germination to be 10 vol. % O2 at atmospheric pressure. Although the oxygen available in the MFC's can support the intended number of seeds, the data show that seed storage and microgravity-related limitations may reduce germination. c2003 Published by Elsevier Ltd on behalf of COSPAR.

NASA Discipline Plant Biology↗

Assessing the Viability of Using GEOS-Forecast Product for Landslides Forecasting: A Step Toward Early Warning System

Landslides across the globe are mostly triggered by extreme rainfall events affecting infrastructure, transportation and livelihoods. The risks are rarely quantified due to lack of data, analytical skills and limited modeling techniques. Knowledge of local to global scale landslide risks provides communities and national agencies the ability to adapt disaster management practices to mitigate and recover from these hazards. In order to minimize the risks and improve characterization of community resilience to landslides, it is vital to have reliable information about the factors triggering landslides such as rainfall, well ahead in time. Forecasting potential landslide activity and impacts can be achieved through reliable precipitation forecast models. However, it is challenging because of the temporal and spatial variability of precipitation, an important factor in triggering landslides. Evaluation of the precipitation field, associated errors, and sampling uncertainties is integral for development of efficient and reliable landslide forecasting and early warning system. This study develops a methodology to assess the viability of using a precipitation field provided by a global model and its potential integration in the landslide forecasting system. The study focuses on the comparison between the IMERG (Integrated Multi-satellitE Retrievals for Global Precipitation Mission) and GEOS (NASA Goddard Earth Observing System)-Forecast product over contiguous United States (CONUS). GEOS model assimilates new observations every 6 hours, at 00, 06, 12, and 18 UTC. The framework is tested on the GEOS-Forecast Model initialized at 00 UTC using daily IMERG early product as reference using both categorical and continuous statistics. The categorical statistics includes the probability of detection (POD), success ratio (SR), critical success index (CSI), and the hit bias. Continuous statistics such as correlation, normalized standard deviation, and root-mean-square error are also evaluated. Overall, GEOS-Forecast precipitation field over the analysis period (~1 year) show underestimation with respect to IMERG early for the daily accumulated rainfall. However, the probability distribution function and cumulative distribution function of both show similar patterns. In terms of correlations, POD, SR, CSI, hit bias, the performance varies with respect to the rainfall threshold used.

Sana Khan↗

DER Digital Supply Chain Gap Analysis

Solar photovoltaic (PV) cybersecurity is a growing field of research. As deployments of solar PV have increased, cyber risk has also increased. Utility solar PV installations, however, are not required to comply with the North American Electric Reliability Corporation (NERC) Critical Infrastructure Protection (CIP) plan unless they meet a minimum generation threshold of 75 MW. Individual residential-scale solar PV deployments will not meet that generation threshold and are therefore excluded from the NERC CIP requirements. With most solar installations less than 75 MW, solar PV has been deployed with minimal oversight and highly variable cybersecurity maturity. The resources that comprise the digital supply chain can include software, code, data, and other digital components. But as clean energy technologies advance, cybersecurity threats and vulnerabilities continue to evolve and grow in sophistication. Supply chain cybersecurity represents a critical area for ensuring safe operations as the U.S. moves toward a clean energy future.

cybersecurity↗

SMC 2021 : Analyzing Resource Utilization and User Behavior on Titan Supercomputer

Resource utilization statistics of submitted jobs on a supercomputer can help us understand how users from various scientific domains use HPC platforms and better design a job scheduler. We explore to generate insight regarding workload distribution and usage pattern domains from job scheduler trace, GPU failure information, and project-specific information collected from Titan supercomputer. Furthermore, we want to know how the scheduler performance varies over time and how the users' scheduling behavior changes following a system failure. These observations have the potential to provide valuable insight, which is helpful to prepare for system failures. These practices will help us develop and apply novel machine learning algorithms in understanding system behavior, requirement, and better scheduling of HPC systems. There are two datasets, RUR and GPU. RUR: This dataset is the job scheduler traces collected from the Titan supercomputerfrom 01/01/2015 to 07/31/2019 (2015.csv - 2019.csv). These were collected usingResource Utilization Report (RUR), a Cray-developed resource-usage data collectionand reporting system. It contains the usage information of its critical resources (CPU,Memory, GPU, and I/O) of each running job on Titan during that period [2]. ProjectAreas: Every job is associated with a project ID. TheProjectAreas.csvdatasetprovides a mapping of the project ID to its domain science. GPU: There have been some hardware-related issues in the GPUs in Titan that caused some GPUs to fail, sometimes irrecoverably during some job runs. This dataset provides information regarding these failures during the execution of the submitted jobs. GPUs on Titan are uniquely identified by a serial number (SN), and they are installed in a location. A GPU can be installed in a location, then removed from that location following a failure, and then re-installed in a different location after fixing the problem. If the failure can't be recovered, the GPU might be removed entirely from Titan. There are two prominent types of failures that resulted in the removal of GPUs from Titan: Double Bit Error (DBE) and Out of the Bus (OTB). The dataset (gc_full.csv) has the following fields: 1. SN : Serial number of a GPU 2. location : The location where it is installed 3. insert : The time when it was inserted into that location 4. remove : The time when it was removed from that location 5. duration : Amount of time the GPU spent in this location 6. out : If the device was taken out entirely w/o a re-installment into a new location. 7. event : If the GPU was taken out entirely, the reason for its removal. To learn more about this dataset, please refer to the git repositoryhttps://github.com/olcf/TitanGPULifeand the related publication [1]. References [1] George Ostrouchov, Don Maxwell, Rizwan A Ashraf, Christian Engelmann, MallikarjunShankar, and James H Rogers. Gpu lifetimes on titan supercomputer: Survival analysisand reliability. InSC20: International Conference for High Performance Computing,Networking, Storage and Analysis, pages 1-14. IEEE, 2020. [2] Feiyi Wang, Sarp Oral, Satyabrata Sen, and Neena Imam. Learning from five-yearresource-utilization data of titan system. In2019 IEEE International Conference onCluster Computing (CLUSTER), pages 1-6. IEEE, 2019.

42 ENGINEERING↗

The groomed and ungroomed jet mass distribution for inclusive jet production at the LHC

We study jet mass distributions measured in the single inclusive jet production in proton-proton collisions pp → jet+X at the LHC. We consider both standard ungroomed jets as well as soft drop groomed jets. Within the Soft Collinear Effective Theory (SCET), we establish QCD factorization theorems for both cases and we study their relation. The developed framework allows for the joint resummation of several classes of logarithmic corrections to all orders in the strong coupling constant. For the ungroomed case, we resum logarithms in the jet radius parameter and in the small jet mass. For the groomed case, we resum in addition the logarithms in the soft threshold parameter z cut which is introduced by the soft drop grooming algorithm. In this way, we are able to reliably determine the absolute normalization of the groomed jet mass distribution in proton-proton collisions. All logarithmic corrections are resummed to the next-to-leading logarithmic accuracy. We present numerical results and compare with the available data from the LHC. For both the groomed and ungroomed jet mass distributions we find very good agreement after including non-perturbative corrections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The clustering of the SDSS-IV extended Baryon Oscillation Spectroscopic Survey DR14 quasar sample: First measurement of Baryon Acoustic Oscillations between redshift 0.8 and 2.2

Here, we present measurements of the Baryon Acoustic Oscillation (BAO) scale in redshift-space using the clustering of quasars. We consider a sample of 147,000 quasars from the extended Baryon Oscillation Spectroscopic Survey (eBOSS) distributed over 2044 square degrees with redshifts 0.8 < z < 2.2 and measure their spherically-averaged clustering in both configuration and Fourier space. Our observational dataset and the 1400 simulated realizations of the dataset allow us to detect a preference for BAO that is greater than 2.5σ . We determine the spherically averaged BAO distance to z = 1.52 to 4.4 per cent precision: D V (z = 1:52) = 3855 170 (r d /r d,fid ) Mpc. This is the first time the location of the BAO feature has been measured between redshifts 1 and 2. Our result is fully consistent with the prediction obtained by extrapolating the Planck flat CDM best-fit cosmology. All of our results are consistent with basic large-scale structure (LSS) theory, confirming quasars to be a reliable tracer of LSS, and provide a starting point for numerous cosmological tests to be performed with eBOSS quasar samples. We combine our result with previous, independent, BAO distance measurements to construct an updated BAO distance-ladder. Bu using these BAO data alone and marginalizing over the length of the standard ruler, we find Ω Λ > 0 at 6.5σ significance when testing a CDM model with free curvature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗

Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution

The redox properties of the actinides in aqueous solution are important for fuel production/reprocessing and understanding the environmental impact of nuclear waste. The redox potentials for U, Np, Pu, and Am in oxidation states from 0 up to VII (as appropriate) in aqueous solutions have been predicted at the density functional theory level with the B3LYP functional, Stuttgart small core pseudopotential basis sets for the actinides, and explicit (30H 2 O molecules)/implicit treatment of the aqueous solvent using the self-consistent reaction field COSMO and SMD approaches for the implicit solvation. The predictions of the structural parameters of clusters incorporating first and second solvation shells are consistent with the available experimental data., Our results are typically within 0.2 V of the available experimental data using two explicit solvation shells with an implicit solvent model. The use of the PW91 functional substantially improved the prediction of the Pu(VI/V) redox couple. The redox couples for An(VI/IV) and An(V/IV) which involve the addition of protons and removal of the actinyl oxygens led to slightly larger differences from experiment. Here, the An(IV/0) and An(III/0) couples were reliably predicted with our approach. Predictions of the unknown An(II/I) redox potentials were negative, consistent with expectations, and predictions for unknown An(VII/VI), An(III/II), and An(II/0) redox couples improve prior estimates.

Actinides↗

CASPT2 molecular geometries of Fe( II ) spin-crossover complexes

Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes are reported. This approach is tested on a series of Fe(II) complexes with different sizes, ranging from 13 to 61 atoms. A combination of active space and basis set choices are employed to investigate their role in determining reliable molecular geometries. The reported strategy demonstrates that a wave function-based level of theory can be used to optimize the geometries of metal complexes in reasonable times and enables one to treat the molecular geometry and electronic structure of the complexes using the same level of theory. For a series of smaller Fe(II) SCO complexes, strong field ligands in the LS state result in geometries with the largest differences between DFT and CASPT2; however, good agreement overall is observed between DFT and CASPT2. For the larger complexes, moderate sized basis sets yield geometries that compare well with DFT and available experimental data. Here we recommend using the (10e,12o) active space since convergence to a minimum structure was more efficient than with truncated active spaces despite having similar Fe–ligand bond distances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

2024 Milestone Report: Site 300 mPDV Optical Fiducials

In the early 2000s Photon Doppler Velocimetry (PDV) replaced the Fabry-Perot many beam system1 and has since become ubiquitous across dynamic experimental platforms to measure velocity and event times such as shock breakout, key variables for high pressure physics research. The advent of optically multiplexed oscilloscope channels to create multiplexed PDV (mPDV) increased portability and reduced price per data point. However, these advantages came with the cost of additional fielding complexity and thermally induced timing drift, which directly affects the ability to use PDV for high precision time measurement. Controlling the temperature or incorporating optical fiducials allows researchers to characterize, reduce, and correct this thermal drift in analysis. Our implemented optical fiducial or “timing marker” allows us to reduce thermal drift uncertainty from the 10s of nanoseconds down to the 100s of picoseconds with minimal added complexity to existing systems. The implementation of this timing marker normalizes uncertainty across optical delays, brings our facility cross timing into the sub nanosecond regime and lets us identify/study anomalies in our data. This improvement increases experiment reliability and quality enabling a new class of high precision experiments at S300.

42 ENGINEERING↗

Analysis, design, and test of acoustic treatment in a laboratory inlet duct

A suppression prediction program based on the method of modal analysis for spinning mode propagation in a circular duct was used in the analytical design of optimized, multielement, Kevlar bulk-absorber treatment configurations for an inlet duct. The NASA-Langley ANRL anechoic chamber using the spinning mode synthesizer as a sound source was used to obtain in-duct spinning mode measurements, radial mode measurements, and far-field traverses, as well as aerodynamic measurements. The measured suppression values were compared to predicted values, using the in-duct, forward-traveling, radial-mode content as the source for the prediction. The performance of the treatment panels was evaluated from the predicted and measured data. Although experimental difficulties were encountered at the design condition, sufficient information was obtained to confirm the expectation that it is the panel impedance components which are critical to suppression at a single frequency, not the particular construction materials. The agreement obtained between measurement and prediction indicates that the analytical program can be used as an accurate, reliable, and useful design tool.

Kraft, R. E.↗

Characterization of the Dynamic Material Properties of Magnetostrictive Terfenol-D

A major limitation in use of electromagnetic and/or magnetomechanical models for design of Terfenol-D actuators is the lack of reliable material property data for Terfenol-D. In particular data on the performance of Terfenol-D as employed in a transducer, operating under real world dynamic conditions is needed. To provide this information, Terfenol-D rod properties need to be measured under as run prestressed and magnetically biased states. Using a Terfenol-D actuator, the following properties can be measured and/or calculated: mechanical quality factor, speed of sound in the material, the resonant frequency, the anti-resonant frequency, two magnetic permeabilities (one at constant stress and one at constant strain), two Young's moduli (one at constant amplitude applied magnetic field and one at constant amplitude magnetic flux density in the material), the magnetomechanical coupling, and the axial strain coefficient. The development of the material properties measurements and calculations is based on the model of low signal, linear, magnetostriction from Clark, the linear transduction equations for a transducer from Hunt, and a one degree of freedom mechanical model of the transducer. The electrical impedance and admittance mobility loops are used to determine the resonant, anti-resonant, and half power point frequencies. The rest of the material properties indicated above can then be calculated using these frequencies, acceleration from an accelerometer mounted on the actuator arm, and readily measurable transducer and Terfenol-D rod parameters.

Calkins, Frederick T.↗

Erasing the Milky Way: New Cleaning Technique Applied to GBT Intensity Mapping Data

We present the first application of a new foreground removal pipeline to the current leading HI intensity mapping dataset, obtained by the Green Bank Telescope (GBT). We study the 15- and 1-h field data of the GBT observations previously presented in Masui et al. (2013) and Switzer et al. (2013), covering about 41 square degrees at 0.6 less than z is less than 1.0, for which cross-correlations may be measured with the galaxy distribution of the WiggleZ Dark Energy Survey. In the presented pipeline, we subtract the Galactic foreground continuum and the point source contamination using an independent component analysis technique (fastica), and develop a Fourier-based optimal estimator to compute the temperature power spectrum of the intensity maps and cross-correlation with the galaxy survey data. We show that fastica is a reliable tool to subtract diffuse and point-source emission through the non-Gaussian nature of their probability distributions. The temperature power spectra of the intensity maps is dominated by instrumental noise on small scales which fastica, as a conservative sub-traction technique of non-Gaussian signals, can not mitigate. However, we determine similar GBT-WiggleZ cross-correlation measurements to those obtained by the Singular Value Decomposition (SVD) method, and confirm that foreground subtraction with fastica is robust against 21cm signal loss, as seen by the converged amplitude of these cross-correlation measurements. We conclude that SVD and fastica are complementary methods to investigate the foregrounds and noise systematics present in intensity mapping datasets.

Wolz, L.↗

Impacts of Non-Simultaneous Global Photospheric Magnetic Measurements on Coronal and Solar Wind Modeling

The intensity and arrival time of coronal mass ejections (CMEs) can be significantly influenced by the background solar wind encountered as they propagate outward from the Sun into the interplanetary medium. In addition, solar energetic particles (SEPs) race ahead of CME shock fronts and flare regions along magnetic field lines largely determined by the background solar wind. Predicting the solar wind accurately is therefore critical for improving forecasts of CMEs, SEPs, and high-speed streams. Modeling of the corona and solar wind is challenging in general, as it is highly dependent on global photospheric magnetic field maps, which serve as the boundary conditions to all coronal models that drive solar wind models. Unfortunately, less than half of the Sun’s photospheric magnetic field is reliably measured from any given vantage point and thus it is common for the maps to have highly dated and unreliable measurements in them. While Solar Obiter (SolO) now provides for the first time the opportunity to have simultaneous measurements of nearly the entire surface magnetic field of Sun (e.g., when SolO/PHI measurements are combined with those from SDO/HMI), the required alignment to accomplish this occurs only occasionally. Further, coronal models are extremely sensitive to the strengths of the polar magnetic fields of the Sun, which remain poorly observed. Recently, efforts to mitigate this problem include using flux transport models such as the Air Force Data Assimilative Photospheric Flux Transport (ADAPT) model, which evolves the field forward in time using well known transport processes occurring on the Sun. However, it cannot account for the emergence of new magnetic flux without direct observations. The ESA VIGIL mission will eventually provide continuous observations from the L5, and the proposed SunCHASER mission will likewise do this at the L4 vantage point should it be funded. Ultimately, what is needed is a constellation of spacecraft distributed around the Sun with magnetographs that continuously measure the global surface magnetic field. In this talk, we discuss how the lack of simultaneous global measurements of the photospheric magnetic field adversely impacts the predictive performance of coronal and solar wind models.

C. Nick Arge↗