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The Institute for Sustained Performance, Energy, and Resilience Final Project Report

Over the course of the five years of the Scientific Discovery through Advanced Computation (SciDAC-3) program, computational scientists working on behalf of the Department of Energy's Office of Science (DOE SC) exploited a new generation of petascale computing resources to make previously inaccessible discoveries in a broad range of disciplines including physics, chemistry, and materials science. The computing systems underpinning this work increased in performance potential from tens to hundreds of PFlop/s, but in the process evolving significantly from architectures in 2011, when SciDAC-3 began. Although Moore's law continues unabated, the end of Dennard scaling has necessitated a fundamental shift in computer architecture focused on power efficiency. To that end, processors are increasingly varied as they strive to satisfy performance, productivity, reliability, and energy efficiency in the face of divergent computational requirements. The diversity among these machines presents a number of challenges to merely porting today's scientific applications, much less achieving good performance. Therefore, at the beginning of SciDAC-3, USC and its collaborators anticipated that both vastly increased scale (e.g., more chips, more cores per chip, wider SIMD) and heterogeneity would exacerbate performance optimization challenges while simultaneously promoting the issues of energy and heterogeneity will exacerbate performance optimization challenges while simultaneously promoting the issues of energy consumption and resilience to the forefront. To ensure that DOE's computational scientists could successfully exploit emerging high performance computing (HPC) systems, DOE SC’s Advanced Scientific Computing Research Program (ASCR) funded the SciDAC-3 Institute for Sustained Performance, Energy, and Resilience (SUPER). Led by USC, this was a broadly based project with expertise in compilers and system tools, performance engineering, energy management, and resilience. SUPER followed the successful model developed in the previous SciDAC-2 Performance Engineering Research Institute (PERI) of leveraging the research investments DOE and others have made and integrating the results to create new capabilities beyond the reach of any one group. To accomplish this, SUPER was organized into multi-institution teams conducting the research activities in performance portability, energy efficiency, exascale resilience, and overall optimization. SUPER researchers also collaborated with other SciDAC-3 institutes, 13 of the 19 Scientific Computation Application Partnerships (SAP), as well as the broader DOE computational sciences community. These collaborations both focused our research on the real challenges facing petascale scientific computing as well as ensured the broad and immediate impact of the results of our research.

97 MATHEMATICS AND COMPUTING↗

CABLE Big Idea RDD&D Workshop (Workshop Summary Report)

The U.S. Department of Energy’s (DOE’s) Advanced Manufacturing Office (AMO) held the CABLE Big Idea RDD&D Workshop April 7–9, 2021. The virtual workshop brought together approximately 250 leading scientific and technical experts to gather information on the state of the art in conductivity-enhanced materials and their applications. These stakeholders included scientists, engineers, manufacturers, materials experts, utility companies, and other entities within the conductor material and electrical product manufacturing supply chains. The two main goals of the workshop were to 1) start building and strengthening a research ecosystem around conductivity-enhanced materials and 2) inform AMO’s future portfolio of research, development, demonstration, and deployment (RDD&D) investments and other program activities in the area of conductivity-enhanced materials. CABLE—or Conductivity-enhanced materials for Affordable, Breakthrough Leapfrog Electric and thermal applications—was was established as an Office of Energy Efficiency and Renewable Energy initiative as a result of a competitive internal process to identify and prioritize potentially high-impact research topics. Since then, conductivity-enhanced materials have been identified as an important element of the shift to an electrified and decarbonized industry sector, and CABLE remains a Big Idea. The CABLE effort is led by AMO and supported by eight other offices within DOE. The first major effort under CABLE was the development of several subtopics for DOE’s Small Business Innovation Research/Small Business Technology Transfer (SBIR/STTR) programs in 2020. Another major activity was the launch of the CABLE Conductor Manufacturing Prize in March 2021.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Digital Engineering Vision for DOME: Facilitating Design, Deployment, and Operations [Poster]

DOME is a planned microreactor test facility at INL’s Materials and Fuels Complex. It is a complex system with several interdependent sub-systems such as the reactor (up to 20 MWth), radioactive confinement, temperature and pressure regulation system, ventilation system, etc. The engineering design process for such a system traditionally involves several documents from various sources and the system information is scattered across these documents. Digital engineering represents a paradigm shift through which systems are designed using digital models and integrated data. The digital engineering vision for DOME utilizes a model-based systems engineering (MBSE) approach. The system architecture, physical components, control logic, and verification experiments are all designed using MathWorks MATLAB and Simulink. This hierarchical model can combine data from multiple sources at various levels of abstraction. It can be used to simulate the facility’s operations and to test the system using different sets of parameters. Its capabilities can be expanded by interfacing it with high-fidelity multi-physics models, risk analysis tools, etc. The same model can evolve into a digital twin that can monitor operations and conduct predictive analysis using real-time sensor data from the facility. The eventual goal of this effort is to transform the end-to-end engineering of nuclear facilities in every phase of their lifecycle, including design, deployment, and operations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SinhaRoy_TechPresentation_2024 [Slides]

DOME is a planned microreactor test facility at INL’s Materials and Fuels Complex. It is a complex system with several interdependent sub-systems such as the reactor (up to 20 MWth), radioactive confinement, temperature and pressure regulation system, ventilation system, etc. The engineering design process for such a system traditionally involves several documents from various sources and the system information is scattered across these documents. Digital engineering represents a paradigm shift through which systems are designed using digital models and integrated data. The digital engineering vision for DOME utilizes a model-based systems engineering (MBSE) approach. The system architecture, physical components, control logic, and verification experiments are all designed using MathWorks MATLAB and Simulink. This hierarchical model can combine data from multiple sources at various levels of abstraction. It can be used to simulate the facility’s operations and to test the system using different sets of parameters. Its capabilities can be expanded by interfacing it with high-fidelity multi-physics models, risk analysis tools, etc. The same model can evolve into a digital twin that can monitor operations and conduct predictive analysis using real-time sensor data from the facility. The eventual goal of this effort is to transform the end-to-end engineering of nuclear facilities in every phase of their lifecycle, including design, deployment, and operations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A Thermogravimetric Temperature-Programmed Thermal Redox Protocol for Rapid Screening of Metal Oxides for Solar Thermochemical Hydrogen Production

As combinatorial and computational methods accelerate the identification of potentially suitable thermochemically-active oxides for use in solar thermochemical hydrogen production (STCH), the onus shifts to quickly evaluating predicted performance. Traditionally, this has required an experimental setup capable of directly carrying out a two-stage thermochemical water-splitting process. But this can be a difficult endeavor, as most off-the-shelf equipment cannot adequately deal simultaneously with the high temperatures, varying oxygen partial pressures, and high H 2 O partial pressures required; achieving sufficient temporal sensitivity to accurately quantify the kinetics is also a major challenge. However, as proposed here, a less complicated experiment can be used as a first screening for thermochemical water splitting potential. Temperature-Programmed Thermal Redox (TPTR) using thermogravimetry evaluates the thermal reduction behavior of materials. This technique does not require water splitting or CO 2 -splitting analogs but can nonetheless predict water-splitting performance. Three figures of merit are obtained from the TPTR experiment: reduction onset temperature, extent of reduction, and extent of recovery upon reoxidation. These metrics can collectively be used to determine if a material is capable of thermochemical water-splitting, and, to good approximation, predict whether the thermodynamics are favorable for use under more challenging high-conversion conditions. This paper discusses the pros and cons of using TPTR and proposes a protocol for use within the STCH community.

08 HYDROGEN↗

DOUBLE DYNAMO SIGNATURES IN A GLOBAL MHD SIMULATION AND MEAN-FIELD DYNAMOS

The 11 year solar activity cycle is the most prominent periodic manifestation of the magnetohydrodynamical (MHD) large-scale dynamo operating in the solar interior, yet longer and shorter (quasi-) periodicities are also present. The so-called “quasi-biennial” signal appearing in many proxies of solar activity has been gaining increasing attention since its detection in p -mode frequency shifts, which suggests a subphotospheric origin. A number of candidate mechanisms have been proposed, including beating between co-existing global dynamo modes, dual dynamos operating in spatially separated regions of the solar interior, and Rossby waves driving short-period oscillations in the large-scale solar magnetic field produced by the 11 year activity cycle. In this article, we analyze a global MHD simulation of solar convection producing regular large-scale magnetic cycles, and detect and characterize shorter periodicities developing therein. By constructing kinematic mean-field α {sup 2}Ω dynamo models incorporating the turbulent electromotive force (emf) extracted from that same simulation, we find that dual-dynamo behavior materializes in fairly wide regions of the model’s parameters space. This suggests that the origin of the similar behavior detected in the MHD simulation lies with the joint complexity of the turbulent emf and differential rotation profile, rather that with dynamical interactions such as those mediated by Rossby waves. Analysis of the simulation also reveals that the dual dynamo operating therein leaves a double-period signature in the temperature field, consistent with a dual-period helioseismic signature. Order-of-magnitude estimates for the magnitude of the expected frequency shifts are commensurate with helioseismic measurements. Taken together, our results support the hypothesis that the solar quasi-biennial oscillations are associated with a secondary dynamo process operating in the outer reaches of the solar convection zone.

79 ASTRONOMY AND ASTROPHYSICS↗

Reviews and syntheses: Four decades of modeling methane cycling in terrestrial ecosystems

Abstract. Over the past 4 decades, a number of numerical models have been developed to quantify the magnitude, investigate the spatial and temporal variations, and understand the underlying mechanisms and environmental controls of methane (CH4) fluxes within terrestrial ecosystems. These CH4 models are also used for integrating multi-scale CH4 data, such as laboratory-based incubation and molecular analysis, field observational experiments, remote sensing, and aircraft-based measurements across a variety of terrestrial ecosystems. Here we summarize 40 terrestrial CH4 models to characterize their strengths and weaknesses and to suggest a roadmap for future model improvement and application. Our key findings are that (1) the focus of CH4 models has shifted from theoretical to site- and regional-level applications over the past 4 decades, (2) large discrepancies exist among models in terms of representing CH4 processes and their environmental controls, and (3) significant data–model and model–model mismatches are partially attributed to different representations of landscape characterization and inundation dynamics. Three areas for future improvements and applications of terrestrial CH4 models are that (1) CH4 models should more explicitly represent the mechanisms underlying land–atmosphere CH4 exchange, with an emphasis on improving and validating individual CH4 processes over depth and horizontal space, (2) models should be developed that are capable of simulating CH4 emissions across highly heterogeneous spatial and temporal scales, particularly hot moments and hotspots, and (3) efforts should be invested to develop model benchmarking frameworks that can easily be used for model improvement, evaluation, and integration with data from molecular to global scales. These improvements in CH4 models would be beneficial for the Earth system models and further simulation of climate–carbon cycle feedbacks.

54 ENVIRONMENTAL SCIENCES↗

An overview of the Western United States Dynamically Downscaled Dataset (WUS-D3)

Abstract. Predicting future climate change over a region of complex terrain, such as the western United States (US), remains challenging due to the low resolution of global climate models (GCMs). Yet the climate extremes of recent years in this region, such as floods, wildfires, and drought, are likely to intensify further as climate warms, underscoring the need for high-quality and high-resolution predictions. Here, we present an ensemble of dynamically downscaled simulations over the western US from 1980–2100 at 9 km grid spacing, driven by 16 latest-generation GCMs. This dataset is titled the Western US Dynamically Downscaled Dataset (WUS-D3). We describe the challenges of producing WUS-D3, including GCM selection and technical issues, and we evaluate the simulations' realism by comparing historical results to temperature and precipitation observations. The future downscaled climate change signals are shaped in physically credible ways by the regional model's more realistic coastlines and topography. (1) The mean warming signals are heavily influenced by more realistic snowpack. (2) Mean precipitation changes are often consistent with wetting on the windward side of mountain complexes, as warmer, moister air masses are uplifted orographically during precipitation events. (3) There are large fractional precipitation increases on the lee side of mountain complexes, leading to potentially significant changes in water resources and ecology in these arid landscapes. (4) Increases in precipitation extremes are generally larger than in the GCMs, driven by locally intensified atmospheric updrafts tied to sharper, more realistic gradients in topography. (5) Changes in temperature extremes are different from what is expected by a shift in mean temperature and are shaped by local atmospheric dynamics and land surface feedbacks. Because of its high resolution, comprehensiveness, and representation of relevant physical processes, this dataset presents a unique opportunity to evaluate societally relevant future changes in western US climate.

Rahimi, Stefan (ORCID:0000000331884462)↗

Filamentation instability of a large amplitude whistler wave

Experiments performed in a pulsed afterglow plasma column with specified parameters revealed a filamentation instability of a large-amplitude whistler wave launched from antennas which produce a diverging energy flow in the linear regime. The difficult problem of diagnosing local density perturbations in a magnetized plasma in the presence of large-amplitude RF signals and nonuniform anisotropic electron distributions is discussed. Since Langmuir probes are too unreliable under these conditions, a microwave probe is developed based on the principle of the cavity shift method. The temporal and spatial evolution of the duct formation and wave propagation are shown. The role of the observed electron heating in the filamentation process is examined. The observed self-focusing process appears to be the result of the reinforcing interaction between the wave-induced density depression and the density-induced wave refraction. Interesting applications are noted.

Stenzel, R. L.↗

Smoothing the output from a DAC

Circuit smooths stepped waveform from analog-to-digital converter without appreciable phase shift between stepped input signal and smoothed output signal and without any effect from stepping rate. Waveform produced is suitable for driving controls used in manufacturing processes, aerospace systems, and automobiles.

Wagner, C.↗

Assessment of Thematic Mapper Band-to-band Registration by the Block Correlation Method

The design of the Thematic Mapper (TM) multispectral radiometer makes it susceptible to band-to-band misregistration. To estimate band-to-band misregistration a block correlation method is employed. This method is chosen over other possible techniques (band differencing and flickering) because quantitative results are produced. The method correlates rectangular blocks of pixels from one band against blocks centered on identical pixels from a second band. The block pairs are shifted in pixel increments both vertically and horizontally with respect to each other and the correlation coefficient for each shift position is computed. The displacement corresponding to the maximum correlation is taken as the best estimate of registration error for each block pair. Subpixel shifts are estimated by a bi-quadratic interpolation of the correlation values surrounding the maximum correlation. To obtain statistical summaries for each band combination post processing of the block correlation results performed. The method results in estimates of registration error that are consistent with expectations.

Card, D. H.↗

Getting through to circadian oscillators: why use constant routines?

Overt 24-h rhythmicity is composed of both exogenous and endogenous components, reflecting the product of multiple (periodic) feedback loops with a core pacemaker at their center. Researchers attempting to reveal the endogenous circadian (near 24-h) component of rhythms commonly conduct their experiments under constant environmental conditions. However, even under constant environmental conditions, rhythmic changes in behavior, such as food intake or the sleep-wake cycle, can contribute to observed rhythmicity in many physiological and endocrine variables. Assessment of characteristics of the core circadian pacemaker and its direct contribution to rhythmicity in different variables, including rhythmicity in gene expression, may be more reliable when such periodic behaviors are eliminated or kept constant across all circadian phases. This is relevant for the assessment of the status of the circadian pacemaker in situations in which the sleep-wake cycle or food intake regimes are altered because of external conditions, such as in shift work or jet lag. It is also relevant for situations in which differences in overt rhythmicity could be due to changes in either sleep oscillatory processes or circadian rhythmicity, such as advanced or delayed sleep phase syndromes, in aging, or in particular clinical conditions. Researchers studying human circadian rhythms have developed constant routine protocols to assess the status of the circadian pacemaker in constant behavioral and environmental conditions, whereas this technique is often thought to be unnecessary in the study of animal rhythms. In this short review, the authors summarize constant routine methodology and what has been learned from constant routines and argue that animal and human circadian rhythm researchers should (continue to) use constant routines as a step on the road to getting through to central and peripheral circadian oscillators in the intact organism.

Non-NASA Center↗

Sub-pixel Spatial Resolution Micro-roughness Measurements with Interlaced Stitching

In this paper we describe a method to increase the spatial resolution of surface micro-roughness measurements. As the surface specifications for precision optics become more demanding, the metrology instruments must cover a broad spatial frequency range. Generally, multiple instruments are used to cover the full range of the specifications. For example, a Fizeau interferometer would be used to test low spatial frequency surface errors, a white light interferometer would be used for mid spatial frequency errors, and an AFM would be used for high spatial frequency errors. For some precision optics, three instruments would be necessary. However, in many applications, an increase in the spatial resolution of a metrology instrument could negate the need for multiple instruments. A solution to increase the spatial resolution of micro-roughness measurements obtained using white light interferometry with "interlaced stitching" will be presented. In "interlaced stitching", multiple interferometric measurements are made as the optic under test (or the CCD array) is laterally shifted at sub-pixel increments. The measurements are then combined to construct a measurement with higher spatial resolution. Initial results obtained while implementing a similar process used to increase the spatial resolution of measurements made with a commercially available Fizeau interferometer will be presented.

Mooney, James T.↗

Observing System Variations Effect on Reanalyses

Reanalyses integrate multitudes of satellite and conventional observations data assimilation and numerical weather prediction. The result is that many disparate observation platforms, discontinuous in space and time, lead to complete and consistent representations the state of the weather. The component also provides physical fields rarely or never observed. However, the numerical model bias is continuously being corrected by the observational analysis, and this bias changes as variations in the observations occur. NASA's Modern Era Retrospective-analysis for Research and Applications (MERRA) sensitivity to variations in the observing systems are explored. Specifically, we will evaluate the water budget and transport processes as they relate to the advent of SSM/I and AMSU-A radiance assimilation, and an additional case of radiosonde station that exhibits a dramatic shift in mean water states. The MERRA input observation data, now available online, is used to explore these variations.

Bosilovich, Michael G.↗

Bias Voltage-Dependent Impedance Spectroscopy Analysis of Hydrothermally Synthesized ZnS Nanoparticles

In this report, bias voltage-dependent dielectric and electron transport properties of ZnS nanoparticles were discussed. ZnS nanoparticles were synthesized by introducing a modified hydrothermal process. The powder XRD pattern indicates the phase purity, and field emission scanning electron microscope image demonstrates the morphology of the synthesized sample. The optical band gap energy (E{sub g }= 4.2 eV) from UV measurement explores semiconductor behavior of the synthesized material. The electrical properties were performed at room temperature using complex impedance spectroscopy (CIS) technique as a function of frequency (40 Hz-10 MHz) under different forward dc bias voltages (0-1 V). The CIS analysis demonstrates the contribution of bulk resistance in conduction mechanism and its dependency on forward dc bias voltages. The imaginary part of the impedance versus frequency curve exhibits the existence of relaxation peak which shifts with increasing dc forward bias voltages. The dc bias voltage-dependent ac and dc conductivity of the synthesized ZnS was studied on thin film structure. A possible hopping mechanism for electrical transport processes in the system was investigated. Finally, it is worth to mention that this analysis of bias voltage-dependent dielectric and transport properties of as-synthesized ZnS showed excellent properties for emerging energy applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

On the need for the light elements primary process (LEPP)

Extant chemical evolution models underestimate the galactic production of Sr, Y, and Zr as well as the solar system abundances of s-only isotopes with 90 < A < 130. To solve this problem, an additional (unknown) process has been invoked, the so-called light element primary process (LEPP). In this paper we investigate possible alternative solutions. Based on Full Network Stellar evolutionary calculations, we investigate the effects on the solar system s-only distribution induced by the inclusion of some commonly ignored physical processes (e.g., rotation) or by the variation of the treatment of convective overshoot, mass loss, and the efficiency of nuclear processes. Our main findings are (1) at the epoch of the formation of the solar system, our reference model produces supersolar abundances for the whole s-only distribution, even in the range 90 < A < 130, (2) within errors, the s-only distribution relative to {sup 150}Sm is flat, (3) the s-process contribution of the less massive AGB stars (M < 1.5 M {sub ⊙}) as well as of the more massive ones (M > 4.0 M {sub ⊙}) are negligible, (4) the inclusion of rotation implies a downward shift of the whole distribution with a higher efficiency for the heavy s-only isotopes, leading to a flatter s-only distribution, (5) different prescriptions on convection or mass loss produce nearly rigid shifts of the whole distribution. In summary, a variation of the standard paradigm of AGB nucleosynthesis would allow reconciliation of model predictions with solar system s-only abundances. Nonetheless, the LEPP cannot be definitely ruled out because of the uncertainties still affecting stellar and galactic chemical evolution models.

79 ASTRONOMY AND ASTROPHYSICS↗

Demodulator electronics for laser vibrometry

One of the most important parts of a fiber-laser vibrometer is demodulation electronic section. The distortion, nonlinearity, offset and added noise of measured signal come from electronic circuits and they have direct influence on finale measuring results. Two main parameters of an investigated vibrating object: velocity V(t) and displacement s(t), influence of detected beat signals. They are: the Doppler frequency deviation f(t) and phase shift {phi}(t), respectively. Because of wide range of deviations it is difficult to use just one demodulator. That is the reason why we use three different types of demodulators. The first one is the IQ demodulator, which is the most sensitive one and its output is proportional to the displacement. Each IQ channel is sampled simultaneously by an analog to digital converter (ADC) integrated in a digital signal processor (DSP). The output signals from the two FM demodulators are proportional to the frequency deviation of heterodyne signals. They are sensitive directly to the velocity of the object. The main disadvantage of scattered light interferometry system is a ''speckle effect'', appearing in relatively large amplitude fluctuation of a heterodyne signal. To minimize ''speckle effect'' influence on quality of beat signals we applied the automatic gain control (AGC) system. Data acquisition, further signal processing (e.g. vibration frequency spectra) and presentation of results is realized by PC via USB interface.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Influence of CeO{sub 2} NPs on biological phosphorus removal and bacterial community shifts in a sequencing batch biofilm reactor with the differential effects of molecular oxygen

The effects of CeO{sub 2} nanoparticles (CeO{sub 2} NPs) on a sequencing batch biofilm reactor (SBBR) with established biological phosphorus (P) removal were investigated from the processes of anaerobic P release and aerobic P uptake. At low concentration (0.1 mg/L), no significant impact was observed on total phosphorus (TP) removal after operating for 8 h. However, at a concentration of 20 mg/L, TP removal efficiency decreased from 83.68% to 55.88% and 16.76% when the CeO{sub 2} NPs were added at the beginning of the anaerobic and aerobic periods, respectively. Further studies illustrated that the inhibition of the specific P release rate was caused by the reversible states of Ce{sup 3+} and Ce{sup 4+}, which inhibited the activity of exopolyphosphatase (PPX) and transformation of poly-β-hydoxyalkanoates (PHA) and glycogen, as well as the uptake of volatile fatty acids (VFAs). The decrease in the specific P uptake rate was mainly attributed to the significantly suppressed energy generation and decreased abundance of Burkholderia caused by excess reactive oxygen species. The removal of chemical oxygen demand (COD) was not influenced by CeO{sub 2} NPs under aerobic conditions, due to the increased abundance of Acetobacter and Acidocella after exposure. The inhibitory effects of CeO{sub 2} NPs with molecular oxygen were reduced after anaerobic exposure due to the enhanced particle size and the presence of Ce{sup 3+}. - Highlights: • CeO{sub 2} NPs (20 mg/L) had a notable toxicity effect on P removal in SBBR system. • The deteriorated SPRR was caused by the inhibited key enzyme activity (PPX). • The decreased SPUR was caused by the bacterial community shifts. • Ce ions converting and excess ROS generation are related toxicity mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗