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DOE OSTI2020

Characterization of Aliased Noise in the Advanced ACTPol Receiver

Advanced ACTPol is the second-generation polarization-sensitive upgrade to the 6m aperture Atacama Cosmology Telescope (ACT), which increased detector count and frequency coverage compared to the previous ACTPol receiver. Advanced ACTPol utilizes a new two-stage time-division multiplexing readout architecture based on superconducting quantum interference devices to achieve a multiplexing factor as high as 64 (rows), fielding a 2012 detector camera at 150/220 GHz and two 90/150 GHz cameras containing 1716 detectors each. In a time-domain system, aliasing introduces noise to the readout. Here in this work we present a figure of merit to measure this noise contribution and present measurements of the aliased noise fraction of the Advanced ACTPol receiver as deployed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2004

Reconfigurable Transceiver and Software-Defined Radio Architecture and Technology Evaluated for NASA Space Communications

The NASA Glenn Research Center is investigating the development and suitability of a software-based open-architecture for space-based reconfigurable transceivers (RTs) and software-defined radios (SDRs). The main objectives of this project are to enable advanced operations and reduce mission costs. SDRs are becoming more common because of the capabilities of reconfigurable digital signal processing technologies such as field programmable gate arrays and digital signal processors, which place radio functions in firmware and software that were traditionally performed with analog hardware components. Features of interest of this communications architecture include nonproprietary open standards and application programming interfaces to enable software reuse and portability, independent hardware and software development, and hardware and software functional separation. The goals for RT and SDR technologies for NASA space missions include prelaunch and on-orbit frequency and waveform reconfigurability and programmability, high data rate capability, and overall communications and processing flexibility. These operational advances over current state-of-art transceivers will be provided to reduce the power, mass, and cost of RTs and SDRs for space communications. The open architecture for NASA communications will support existing (legacy) communications needs and capabilities while providing a path to more capable, advanced waveform development and mission concepts (e.g., ad hoc constellations with self-healing networks and high-rate science data return). A study was completed to assess the state of the art in RT architectures, implementations, and technologies. In-house researchers conducted literature searches and analysis, interviewed Government and industry contacts, and solicited information and white papers from industry on space-qualifiable RTs and SDRs and their associated technologies for space-based NASA applications. The white papers were evaluated, compiled, and used to assess RT and SDR system architectures and core technology elements to determine an appropriate investment strategy to advance these technologies to meet future mission needs. The use of these radios in the space environment represents a challenge because of the space radiation suitability of the components, which drastically reduces the processing capability. The radios available for space are considered to be RTs (as opposed to SDRs), which are digitally programmable radios with selectable changes from an architecture combining analog and digital components. The limited flexibility of this design contrasts against the desire to have a power-efficient solution and open architecture.

Reinhart, Richard C.↗

DOE OSTI2015

Implementation, capabilities, and benchmarking of Shift, a massively parallel Monte Carlo radiation transport code

This paper discusses the implementation, capabilities, and validation of Shift, a massively parallel Monte Carlo radiation transport package developed and maintained at Oak Ridge National Laboratory. It has been developed to scale well from laptop to small computing clusters to advanced supercomputers. Special features of Shift include hybrid capabilities for variance reduction such as CADIS and FW-CADIS, and advanced parallel decomposition and tally methods optimized for scalability on supercomputing architectures. Shift has been validated and verified against various reactor physics benchmarks and compares well to other state-of-the-art Monte Carlo radiation transport codes such as MCNP5, CE KENO-VI, and OpenMC. Some specific benchmarks used for verification and validation include the CASL VERA criticality test suite and several Westinghouse AP1000 ® problems. These benchmark and scaling studies show promising results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Photoinduced electron transfer kinetics of linked Ru-Co photocatalyst dyads

Two new supramolecular photocatalyst dyads based on the [Ru(2,2’-bipyridine)3]2+ photosensitizer linked to a macrocyclic Co(II)tetra(pyridyl) catalyst for proton reduction are reported. The dyads differ primarily in the bridging ligand which links the molecular modules; the first being a short and flexible linker, and the second a longer and electronically conjugated linker. Ultrafast transient optical spectroscopy was used to monitor the photoinduced kinetics of the dyads following visible excitation of the photosensitizer module. Direct comparison of transient spectra and kinetics indicates that there are indeed substantial differences between the ultrafast transient optical spectroscopy of the dyads, but there is no indication of oxidative quenching of the photosensitizer module by the catalyst module. These initial design and characterization studies of the linked Ru(II)—Co(II) dyads provide an important foundation for advanced designs of systems for efficient solar energy conversion by molecular architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The metal alloys from the XIX century and weathering action in the Mercado do Ver-o-Peso building, northern Brazil: Identification with the usage of laboratory analysis

The fabrication of metallic buildings started in Europe after the Industrial Revolution in the 18th century. Metallic constructions became very popular, and started being imported by several countries, due to the facility of constructing or assembling. Belém, a northern Brazilian city, holds a great number of buildings entirely made of iron, including the Ver-o-Peso, a fish market which structures were imported from England by the end of the 19th century. This building represents a unique type of architecture and it's an important part of the city's heritage. However, research so far did not focus on its construction materials. Ver-o-Peso building's metal alloys haven't been thoroughly studied concerning physical, chemical and mineralogical characterizations. This paper aims to identify the types of metal alloys used in the building, and also corrosion products' result from weathering actions. The methods used to characterize the materials were scanning electron microscopy and X-ray diffraction. Through this research it was possible to identify four types of iron alloys used in the different parts of the building, characterize the paint coats, and determine types of corrosion. The characterization of the materials in the building allows enrolling basis for restoration processes, documenting the types of metal alloy used in architectural heritage from the 19th century, as well as understanding the advances of corrosion. - Highlights: • Ver-o-peso is a heritage building from the 19th century with unidentified alloys. • Alloy and weathering product characterization was done using SEM/EDS and XRD. • Four metal alloy types were described, indicating different types of foundries. • Weathering products showed distinct mineral phases and physical characteristics. • Original paint coats were found among corrosion products.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Real-space Kohn–Sham density functional theory for complex energy applications

Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.

Zhang, Zeyi↗

DOE OSTI2017

A 5- μ m pitch charge-coupled device optimized for resonant inelastic soft X-ray scattering

Here, we have developed a charge-coupled device (CCD) with 5 μm × 45 μm pixels on high-resistivity silicon. The fully depleted 200 μm-thick silicon detector is back-illuminated through a 10 nm-thick in situ doped polysilicon window and is thus highly efficient for soft through > 8 keV hard X-rays. The device described here is a 1.5 megapixel CCD with 2496 × 620 pixels. The pixel and camera geometry was optimized for Resonant Inelastic X-ray Scattering (RIXS) and is particularly advantageous for spectrometers with limited arm lengths. In this article, we describe the device architecture, construction and operation, and its performance during tests at the Advance Light Source (ALS) 8.0.1 RIXS beamline. The improved spectroscopic performance, when compared with a current standard commercial camera, is demonstrated with a ~280 eV (C K ) X-ray beam on a graphite sample. Readout noise is typically 3-6 electrons and the point spread function for soft C K X-rays in the 5 μm direction is 4.0 μm ± 0.2 μm. Finally, the measured quantum efficiency of the CCD is greater than 75% in the range from 200 eV to 1 keV.

36 MATERIALS SCIENCE↗

DOE OSTI2024

From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors

A high-performance p -type transparent conductor (TC) does not yet exist but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices. High-throughput computational material screenings have been a promising approach to filter databases and identify new p -type TC candidates and some of these predictions have been experimentally validated. However, most of these predicted candidates do not have experimentally achieved properties on par with n -type TCs used in solar cells and therefore have not yet been used in commercial devices. Thus, there is still a significant divide between transforming predictions into results that are actually achievable in the laboratory and an even greater lag in scaling predicted materials into functional devices. In this perspective, we outline some of the major disconnects in this materials discovery process—from scaling computational predictions into synthesizable crystals and thin films in the laboratory to scaling laboratory-grown films into real-world solar devices—and share insights to inform future strategies for TC discovery and design. Published by the American Physical Society 2024

14 SOLAR ENERGY↗

DOE OSTI2023

A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C ++

As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important to bring this novel coprocessing capability to a diverse group of domain computational scientists. For the field of quantum chemistry, applications and frameworks exist for modeling and simulation tasks that scale on heterogeneous classical architectures, and we envision the need for similar frameworks on heterogeneous quantum-classical platforms. Furthermore, we present the XACC system-level quantum computing framework as a platform for prototyping, developing, and deploying quantum-classical software that specifically targets chemistry applications. We review the fundamental design features in XACC, with special attention to its extensibility and modularity for key quantum programming workflow interfaces and provide an overview of the interfaces most relevant to simulations of chemistry. A series of examples demonstrating some of the state-of-the-art chemistry algorithms currently implemented in XACC are presented, while also illustrating the various APIs that would enable the community to extend, modify, and devise new algorithms and applications in the realm of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

High Fidelity, “Faster than Real-Time” Simulator for Predicting Power System Dynamic Behavior - Final Technical Report

The “High Fidelity, Faster than RealTime Simulator for Predicting Power System Dynamic Behavior” was designed and developed by Illinois Institute of Technology with critical contributions from Electrocon International, Argonne National Laboratory, Alstom Grid and McCoy Energy. Also essential to the project were our two utility partners: Commonwealth Edison and AltaLink. The project was a success due to several major breakthroughs in the area of largescale power system dynamics simulation, including (1) a validated faster than real time simulation of both stable and unstable transient dynamics in a largescale positive sequence transmission grid model, (2) a threephase unbalanced simulation platform for modeling new grid devices, such as independently controlled singlephase static var compensators (SVCs), (3) the world’s first high fidelity threephase unbalanced dynamics and protection simulator based on Electrocon’s CAPE program, and (4) a firstofits kind implementation of a singlephase induction motor model with stall capability. The simulator results will aid power grid operators in their true time of need, when there is a significant risk of cascading outages. The simulator will accelerate performance and enhance accuracy of dynamics simulations, enabling operators to maintain reliability and steer clear of blackouts. In the longterm, the simulator will form the backbone of the newly conceived hybrid realtime protection and control architecture that will coordinate local controls, widearea measurements, widearea controls and advanced realtime prediction capabilities. The nation’s citizens will benefit in several ways, including (1) less down time from power outages due to the fasterthanrealtime simulator’s predictive capability, (2) higher levels of reliability due to the detailed dynamics plus protection simulation capability, and (3) more resiliency due to the three phase unbalanced simulator’s ability to model threephase and single phase networks and devices.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

FY17 ASC P&EM L2 Milestone 6009: Demonstrate Thread Scalability within Aria on Both Sides of Trinity

The use of next-generation platforms (NGPs), also known as advanced technology systems (ATS), that incorporate many-core and heterogeneous architectures for scientific computing represent a tectonic shift in computing hardware design that will require massive development work within the Sierra applications to harness these systems to their full potential. The completion of this milestone represents a first step towards this effort by threading many of the computational kernels within Sierra/Aria.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

High Temperature CMC Nozzles for 65% Efficiency

GE Gas Power has executed a development project that targeted cooled high-temperature ceramic matrix composite (CMC) nozzles as an innovative turbomachinery component that contributes toward the DOE’s goal for advanced gas turbines that are capable of at least 65% efficiency in combined cycle application. This technology advancement has potential to also benefit gas turbines used in coal-based IGCC applications with pre-combustion carbon capture and hydrogen as the resulting fuel. The development of this technology built upon CMC capability advancements made under earlier DOE programs. The objective for this project was to develop the application of ceramic matrix composite for nozzle application in an industrial gas turbine hot gas path. The CMC component development activity done in this project facilitates high firing temperatures through improved cooling designs and concepts, better sealing, reduced leakage, advanced manufacturing processes to facilitate high performing turbomachinery, and revolutionary component architecture to improve the gas turbine performance in a combined cycle application.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Position Papers for the ASCR Workshop on the Science of Scientific-Software Development and Use

Software is an increasingly important component in the pursuit of scientific discovery. Both its development and use are essential activities for many scientific teams. At the same time, very little scientific study has been conducted to understand, characterize, and improve the development and use of software for science. Computational science teams have diversified over time to include contributions from domain scientists who provide expertise in scientific and engineering disciplines, applied mathematicians and computer scientists who provide optimal algorithms and data structures, and software and data engineers who provide methodologies and tools adapted and adopted from other software domains. These diverse contributions have enabled tremendous advances in the pursuit of scientific discovery, even as models, computer architectures, and software environments have become more complicated. With this increasing diversity, we believe the next opportunity for qualitative improvement comes from applying the scientific method to understanding, characterizing, and improving how scientific software is developed and used. We believe that this pursuit requires expertise from computational scientists themselves, and from the cognitive and social sciences as well as the software engineering research community. As we look to increase the productivity and sustainability of the scientific-software-development-and-use cycle, a more systematic application of the scientific method to understand processes for software development and use will be a valuable tool to guide future work and result in more usable and sustainable software. This workshop will bring together computer scientists, software engineering researchers, computational scientists, applied mathematicians, social scientists, cognitive scientists, and others, to explore how we can conduct such systematic investigations, what can be learned, and how doing so will benefit the scientific enterprise. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees — from DOE, industry, and academia — will produce a report for ASCR that summarizes the findings of the workshop.

42 ENGINEERING↗

NASA NTRS1986

The fault-tolerant multiprocessor computer

The development and evaluation of fault-tolerant computer architectures and software-implemented fault tolerance (SIFT) for use in advanced NASA vehicles and potentially in flight-control systems are described in a collection of previously published reports prepared for NASA. Topics addressed include the principles of fault-tolerant multiprocessor (FTMP) operation; processor and slave regional designs; FTMP executive, facilities, acceptance-test/diagnostic, applications, and support software; FTM reliability and availability models; SIFT hardware design; and SIFT validation and verification.

Smith, T. B., III↗

NASA NTRS1992

Rapid development of the X-31 simulation to support flight-testing

The X-31 Enhanced Fighter Maneuverability Program has been recognized to form the International Test Organization, with the NASA Dryden Flight Research Facility (NASA-Dryden) as the responsible test organization. The two X-31 research aircraft and engineering support personnel were colocated at NASA-Dryden, with flight test operations beginning in Apr. 1992. Therefore, rapid development of a hardware-in-the-loop simulation was needed to support the flight test operations at NASA-Dryden, and to perform verification and validation of flight control software. The X-31 simulation system requirements, distributed simulation system architecture, simulation components math models to the visual system, and the advanced capabilities the X-31 simulation provides. In addition, unique software tools and the methods used to rapidly develop this simulation system will be highlighted.

Mackall, Dale↗

NASA NTRS1992

Rapid development of the X-31 simulation to support flight-testing

Mackall, Dale↗

NASA NTRS1994

Catalog of lunar and Mars science payloads

This catalog collects and describes science payloads considered for future robotic and human exploration missions to the Moon and Mars. The science disciplines included are geosciences, meteorology, space physics, astronomy and astrophysics, life sciences, in-situ resource utilization, and robotic science. Science payload data is helpful for mission scientists and engineers developing reference architectures and detailed descriptions of mission organizations. One early step in advanced planning is formulating the science questions for each mission and identifying the instrumentation required to address these questions. The next critical element is to establish and quantify the supporting infrastructure required to deliver, emplace, operate, and maintain the science experiments with human crews or robots. This requires a comprehensive collection of up-to-date science payload information--hence the birth of this catalog. Divided into lunar and Mars sections, the catalog describes the physical characteristics of science instruments in terms of mass, volume, power and data requirements, mode of deployment and operation, maintenance needs, and technological readiness. It includes descriptions of science payloads for specific missions that have been studied in the last two years: the Scout Program, the Artemis Program, the First Lunar Outpost, and the Mars Exploration Program.

Budden, Nancy Ann↗

NASA NTRS2001

The Future of Instrument Technology for Space-based Remote Sensing

The current paradigm for space-based remote sensing relies upon frequency-specific measurements in pre-defined orbits with fixed or narrowly variable apertures. The suites of Earth observing instruments currently deployed or planned for deployment within the next 3 years typify this paradigm. To enable NASA's Earth Science vision, the future paradigm of remote sensing must employ frequency-agile measurements capable of multi-scene observations. Real-time, autonomous adaptive sensing and taskability will be critical. Advanced capabilities will include: (1) Miniaturized observatories. (2) Robust, compact instrument architectures. (3) Miniaturized/programmable components. (4) Aperture synthesis. (5) Deployable apertures. (6) Low cost production.

Peri, Frank↗