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DOE OSTI2021

bnl/pub-Maffettone_2020_08

The application of the XCA package as first demonstrated in aXiv:2008.00283. ABSTRACT: The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain manual, time consuming, error prone, and impossible to scale. With the advent of autonomous robotic scientists or self-driving labs, contemporary techniques prohibit the integration of XRD. Here, we describe a computer program for the autonomous characterization of XRD data, driven by artificial intelligence (AI), for the discovery of new materials. Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which output probabilistic classifications --- rather than absolutes --- to overcome the overconfidence in traditional neural networks. This AI agent behaves as a companion to the researcher, improving accuracy and offering unprecedented time savings, and is demonstrated on a diverse set of organic and inorganic materials challenges. This innovation is directly applicable to inverse design approaches, robotic discovery systems, and can be immediately considered for other forms of characterization such as spectroscopy and the pair distribution function.

Maffettone, PhillipM [Brookhaven National Lab. (BN↗

DOE OSTI2025

Diffractive Physics Program at the Electron–Ion Collider’s (EIC) 2 nd Detector

The Electron–Ion Collider (EIC) will be a novel experimental facility to explore the properties of gluons in nucleons and nuclei, shedding light on their structure and dynamics. The EIC community outlined the physics program of the EIC in a White Paper, and the demanding detector re quirements and potential technologies to deploy at an EIC detector were published in a comprehensive Yellow Report. The general-purpose detector resulting from these efforts, ePIC, is designed to perform a broad physics program. At the same time, the wider EIC community is strongly in favor of a second detector at the EIC. Having two general-purpose collider detec tors to support the EIC science program allows us to have cross-checks and control of systematic uncertainties for potential scientific discoveries. The second detector should feature complementary technologies where possible. It can also focus on specific measurements that are less well-addressed by ePIC. The second interaction region provides potentially improved forward detector acceptance at low pT and a secondary beam focus that enables to enhance the exclusive, tagging, and diffractive physics program. Hereby, I will present the potential capabilities of the second detector and discuss studies related to its diffractive physics program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Crystallography companion agent for high-throughput materials discovery

The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain manual, time-consuming, error-prone and impossible to scale. With the advent of autonomous robotic scientists or self-driving laboratories, contemporary techniques prohibit the integration of XRD. Here, we describe a computer program for the autonomous characterization of XRD data, driven by artificial intelligence (AI), for the discovery of new materials. Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which outputs probabilistic classifications—rather than absolutes—to overcome the overconfidence in traditional neural networks. This AI agent behaves as a companion to the researcher, improving accuracy and offering substantial time savings. It is demonstrated on a diverse set of organic and inorganic materials characterization challenges. This method is directly applicable to inverse design approaches and robotic discovery systems, and can be immediately considered for other forms of characterization such as spectroscopy and the pair distribution function.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Science information systems: Visualization

Future programs in earth science, planetary science, and astrophysics will involve complex instruments that produce data at unprecedented rates and volumes. Current methods for data display, exploration, and discovery are inadequate. Visualization technology offers a means for the user to comprehend, explore, and examine complex data sets. The goal of this program is to increase the effectiveness and efficiency of scientists in extracting scientific information from large volumes of instrument data.

Wall, Ray J.↗

DOE OSTI2021

sCO 2 Brayton Energy Conversion Customer Discovery

All energy production systems need efficient energy conversion systems. Current Rankine cycles use water to generate steam at temperatures where efficiency is limited to around 40%. As existing fossil and nuclear power plants are decommissioned due to end of effective life and/or societies’ desire for cleaner generation options, more efficient energy conversion is needed to keep up with increasing electricity demands. Modern energy generation technologies, such as advanced nuclear reactors and concentrated solar, coupled to high efficiency sCO 2 conversion systems provide a solution to efficient, clean energy systems. Leading R&D communities worldwide agree that the successful development of sCO 2 Brayton power cycle technology will eventually bring about large-scale changes to existing multi-billion-dollar global markets and enable power applications not currently possible or economically justifiable. However, all new technologies face challenges in the path to commercialization and the electricity sector is distinctively risk averse. The Sandia sCO 2 Brayton team needs to better understand what the electricity sector needs in terms of new technology risk mitigation, generation efficiency, reliability improvements above current technology, and cost requirements which would make new technology adoption worthwhile. Relying on the R&D community consensus that a sCO 2 power cycle will increase the revenue of the electrical industry, without addressing the electrical industry’s concerns, significantly decreases the potential for adoption at commercial scale. With a clear understanding of the market perspectives on technology adoption, including military, private sector, and utilities customers, the Sandia Brayton Team can resolve industry concerns for smoother development and faster transition to commercialization. An extensive customer discovery process, similar to that executed through the NSF’s I-Corp program, is necessary in order to understand the pain points of the market and articulate the value proposition of Brayton systems in terms that engage decision makers and facilitate commercialization of the technology.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Time variations in the OH microwave and infrared emission from late-type stars

The results of a study initiated in the fall of 1969 are reported. The study was concerned with the monthly measurement of the microwave spectra at 1612 MHz and the broadband infrared fluxes at six wavelengths for 10 OH/IR sources. The observations represent the first conclusive evidence for well-defined, periodic variations in the flux from any type of OH microwave emitter. Following the discovery of OH/IR stars that emit mainly at 1665 and/or 1667 MHz the program was expanded to include four of these sources.

Harvey, P. M.↗

NASA NTRS1986

Theoretical and observational planetary physics

This program supports NASA's deep space exploration missions, particularly those to the outer Solar System, and also NASA's Earth-orbital astronomy missions, using ground-based observations, primarily with the NASA IRTF at Mauna Kea, Hawaii, and also with such instruments as the Kitt Peak 4 meter Mayall telescope and the NRAO VLA facility in Socorro, New Mexico. An important component of the program is the physical interpretation of the observations. There were two major scientific discoveries resulting from 8 micrometer observations of Jupiter. The first is that at that wavelength there are two spots, one near each magnetic pole, which are typically the brightest and therefore warmest places on the planet. The effect is clearly due to precipitating high energy magnetospheric particles. A second ground-based discovery is that in 1985, Jupiter exhibited low latitude (+ or - 18 deg.) stratospheric wave structure.

Caldwell, J.↗

NASA NTRS1998

Stellar Occultation Studies of the Solar System

Earth-based observations of stellar occultations provide extremely high spatial resolution for bodies in the outer solar system, about 10,000 times better than that of traditional imaging observations. Stellar occultation data can be used to establish the structure of atmospheres and rings of solar system bodies at high spatial resolution. Airborne occultation observations are particularly effective, since the controlled mobility of the observing platform allows the observer to fly within the optimum part of the occultation shadow for most events that are visible from Earth. Airborne observations are carried out above any clouds and are nearly free of scintillation noise from the Earth's atmosphere. KAO occultation observations resulted in the first detection of gravity waves in the Martian atmosphere, discovery of the Uranian rings, the first detection of Pluto's atmosphere, the first Earth-based investigations of Triton's atmosphere, and the discovery of narrow jets from Chiron's nucleus. The first SOFIA occultation opportunity will be an investigation of Pluto's atmospheric structure in November, 2002, and will resolve a problem that has lingered since the KAO discovery observation fourteen years earlier. We plan to continue our successful airborne occultation program with the greatly enhanced capability provided by SOFIA. We propose here to replace our KAO occultation photometer with one having twice the throughput, half the noise, a somewhat wider wavelength range, four times the field of view, and ten times the frame rate to optimize its performance and to capitalize on the larger collecting area offered by SOFIA. It will also allow for simultaneous visible and IR occultation observations, greatly enriching the results that we can obtain from occultations. We call this new imaging occultation photometer HOPI (High-speed Occultation Photometer and Imager). HOPI will provide a signal-to-noise ratio two to four times that of our present photometer for a given event, will permit useful observations of the more numerous events involving fainter stars, and will allow higher time resolution observations to be made. HOPI's characteristics also make it an ideal instrument for initial and ongoing evaluations of the SOFIA telescope's performance.

Elliot, James L.↗

NASA NTRS1998

Stellar Occultation Studies of the Solar System

Elliot, James L.↗

NASA NTRS1999

Bantam: A Systematic Approach to Reusable Launch Vehicle Technology Development

The Bantam technology project is focused on providing a low cost launch capability for very small (100 kilogram) NASA and University science payloads. The cost goal has been set at one million dollars per launch. The Bantam project, however, represents much more than a small payload launch capability. Bantam represents a unique, systematic approach to reusable launch vehicle technology development. This technology maturation approach will enable future highly reusable launch concepts in any payload class. These launch vehicle concepts of the future could deliver payloads for hundreds of dollars per pound, enabling dramatic growth in civil and commercial space enterprise. The National Aeronautics and Space Administration (NASA) has demonstrated a better, faster, and cheaper approach to science discovery in recent years. This approach is exemplified by the successful Mars Exploration Program lead by the Jet Propulsion Laboratory (JPL) for the NASA Space Science Enterprise. The Bantam project represents an approach to space transportation technology maturation that is very similar to the Mars Exploration Program. The NASA Advanced Space Transportation Program (ASTP) and Future X Pathfinder Program will combine to systematically mature reusable space transportation technology from low technology readiness to system level flight demonstration. New reusable space transportation capability will be demonstrated at a small (Bantam) scale approximately every two years. Each flight demonstration will build on the knowledge derived from the previous flight tests. The Bantam scale flight demonstrations will begin with the flights of the X-34. The X-34 will demonstrate reusable launch vehicle technologies including; flight regimes up to Mach 8 and 250,000 feet, autonomous flight operations, all weather operations, twenty-five flights in one year with a surge capability of two flights in less than twenty-four hours and safe abort. The Bantam project will build on this initial capability to expand the capability of a reusable first stage, including ground launch, powered return to the launch site, and a fully reusable rocket propulsion system. A Bantam technology goal is to demonstrate twenty-five flights with no unplanned rocket engine maintenance and only minor planned maintenance or inspections. The design goal of the propulsion system is a mission life of one hundred.

Griner, Carolyn↗

NASA NTRS2008

Performance Evaluation of the Prototype Model NEXT Ion Thruster

The performance testing results of the first prototype model NEXT ion engine, PM1, are presented. The NEXT program has developed the next generation ion propulsion system to enhance and enable Discovery, New Frontiers, and Flagship-type NASA missions. The PM1 thruster exhibits operational behavior consistent with its predecessors, the engineering model thrusters, with substantial mass savings, enhanced thermal margins, and design improvements for environmental testing compliance. The dry mass of PM1 is 12.7 kg. Modifications made in the thruster design have resulted in improved performance and operating margins, as anticipated. PM1 beginning-of-life performance satisfies all of the electric propulsion thruster mission-derived technical requirements. It demonstrates a wide range of throttleability by processing input power levels from 0.5 to 6.9 kW. At 6.9 kW, the PM1 thruster demonstrates specific impulse of 4190 s, 237 mN of thrust, and a thrust efficiency of 0.71. The flat beam profile, flatness parameters vary from 0.66 at low-power to 0.88 at full-power, and advanced ion optics reduce localized accelerator grid erosion and increases margins for electron backstreaming, impingement-limited voltage, and screen grid ion transparency. The thruster throughput capability is predicted to exceed 750 kg of xenon, an equivalent of 36,500 hr of continuous operation at the full-power operating condition.

Herman, Daniel A.↗

NASA NTRS2011

Automation Hooks Architecture for Flexible Test Orchestration - Concept Development and Validation

The Automation Hooks Architecture Trade Study for Flexible Test Orchestration sought a standardized data-driven alternative to conventional automated test programming interfaces. The study recommended composing the interface using multicast DNS (mDNS/SD) service discovery, Representational State Transfer (Restful) Web Services, and Automatic Test Markup Language (ATML). We describe additional efforts to rapidly mature the Automation Hooks Architecture candidate interface definition by validating it in a broad spectrum of applications. These activities have allowed us to further refine our concepts and provide observations directed toward objectives of economy, scalability, versatility, performance, severability, maintainability, scriptability and others.

Lansdowne, C. A.↗

DOE OSTI2019

Basic Research Needs for High Energy Physics Detector Research & Development: Report of the Office of Science Workshop on Basic Research Needs for HEP Detector Research and Development: December 11-14, 2019

Transformative discovery in science is driven by innovation in technology. Our boldest undertakings in particle physics have at their foundation precision instrumentation. To reveal the profound connections underlying everything we see from the smallest scales to the largest distances in the Universe, to understand its fundamental constituents, and to reveal what is still unknown, we must invent, develop, and deploy advanced instrumentation. Investments in High Energy Physics (HEP) enabled by instrumentation have been richly rewarded with discoveries of the tiny masses of the neutrinos, the origin of mass itself: the enigmatic Higgs boson, and the surprising accelerating expansion of the Universe. What we have learned is remarkable, unexpected, exciting and mysterious; raising many new questions waiting to be answered. The quest to answer them drives innovation that improves the nation's health, wealth, and security, inspiring the public and drawing young people to science. Excellence and innovation come most effectively from diverse teams of people. Success, therefore, depends critically on attracting, engaging, and supporting a diverse cadre of young people to the field, and ensuring an inclusive environment at all levels. The program laid out in the 2014 Particle Physics Projects Prioritization Panel (P5) report "Building for Discovery - A Strategic Plan for U.S. Particle Physics in a Global Context" guides current and near future experiments to exploit these and other discoveries, and the instrumentation innovation they require, to push the frontiers of science into new territory. To explore this territory HEP will soon embark on planning the next generation of experiments. Realizing these experiments will require giant leaps in capabilities beyond the instrumentation of today. Accordingly, now is a pivotal moment to invest in the accelerated development of cost-effective instrumentation with greatly improved sensitivity and performance that will make measurable the unmeasurable, enabling a tool-driven revolution to open the door to future discoveries. Historic scientific opportunities await us, enabled by executing the instrumentation research plan outlined here.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2004

The International Space Station: A Pathway to the Future

Nearly six years after the launch of the first International Space Station element, and four years after its initial occupation, the United States and our 16 international partners have made great strides in operating this impressive Earth orbiting research facility. This past year we have done so in the face of the adversity of operating without the benefit of the Space Shuttle. In his January 14, 2004, speech announcing a new vision for America's space program, President Bush affirmed the United States' commitment to completing construction of the International Space Station by 2010. The President also stated that we would focus our future research aboard the Station on the longterm effects of space travel on human biology. This research will help enable human crews to venture through the vast voids of space for months at a time. In addition, ISS affords a unique opportunity to serve as an engineering test bed for hardware and operations critical to the exploration tasks. NASA looks forward to working with our partners on International Space Station research that will help open up new pathways for future exploration and discovery beyond low Earth orbit. This paper provides an overview of the International Space Station Program focusing on a review of the events of the past year, as well as plans for next year and the future.

Kitmacher, Gary H.↗

DOE OSTI2021

Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms

Rapidly changing computer architectures, such as those found at high-performance computing (HPC) facilities, present the need for mini-applications (miniapps) that capture essential algorithms used in large applications to test program performance and portability, aiding transitions to new systems. The COVID-19 pandemic has fueled a flurry of activity in computational drug discovery, including the use of supercomputers and GPU acceleration for massive virtual screens for therapeutics. Recent work targeting COVID-19 at the Oak Ridge Leadership Computing Facility (OLCF) used the GPU-accelerated program AutoDock-GPU to screen billions of compounds on the Summit supercomputer. In this paper we present the development of a new miniapp, miniAutoDock-GPU, that can be used to evaluate the performance and portability of GPU-accelerated protein-ligand docking programs on different computer architectures. These tests are especially relevant as facilities transition from petascale systems and prepare for upcoming exascale systems that will use a variety of GPU vendors. The key calculations, namely, the Lamarckian genetic algorithm combined with a local search using a Solis-Wets based random optimization algorithm, are implemented. We developed versions of the miniapp using several different programming models for GPU acceleration, including a version using the CUDA runtime API for NVIDIA GPUs, and the Kokkos middle-ware API which is facilitated by C++ template libraries. A third version, currently in progress, uses the HIP programming model. These efforts will help facilitate the transition to exascale systems for this important emerging HPC application, as well as its use on a wide range of heterogeneous platforms.

Thavappiragasam, Mathialakan↗

DOE OSTI2019

ASCR Workshop on In Situ Data Management: Enabling Scientific Discovery from Diverse Data Sources [Brochure]

In January 2019, the U.S. Department of Energy (DOE), Office of Science (SC) program in Advanced Scientific Computing Research (ASCR) convened a workshop to identify priority research directions (PRDs) for In Situ Data Management (ISDM). The workshop defined ISDM as the practices, capabilities, and procedures to control the organization of data and enable the coordination and communication among heterogeneous tasks, executing simultaneously in a high-performance computing (HPC) system, cooperating toward a common objective.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS2004

Neutral Mass Spectrometry for Venus Atmosphere and Surface

The nature of the divergent evolution of the terrestrial planets Venus, Earth, and Mars is a fundamental problem in planetary science that is most relevant to understanding the characteristics of small planets we are likely to discover in extrasolar systems and the number of such systems that may support habitable environments. For this reason, the National Research Council's Decadal Survey gives Venus exploration high priority. That report was the basis of the NASA selection of Venus as one of four prime mission targets for the recently initiated New Frontiers Program. If the Decadal Survey priorities are to be realized, in situ Venus exploration must remain a high priority. Remote sensing orbital and in situ atmospheric measurements from entry probe or balloon platforms might be realized under the low cost Discovery missions while both atmospheric and landed surface measurements are envisioned with the intermediate class missions of the New Frontiers Program.

Mahaffy, Paul↗