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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Yesterday’s extremes, today’s new normal: flood risk in the Kathmandu Valley, Nepal

Unplanned urban growth has left many cities increasingly vulnerable to extreme rainfall events, particularly in regions with inadequate drainage infrastructures and development encroaching on natural floodplains. Here, in this perspective paper, we examine the September 2024 floods that struck Central Nepal, triggered by a persistent low-pressure system and enhanced by converging moisture flows from the Arabian Sea and the Bay of Bengal which led to widespread catastrophic damage. In the Kathmandu Valley, floodwaters expanded to more than 2.5 times the bankfull water extent, causing significant damage to housing, transportation network, and critical infrastructure, displacing thousands of residents, and severely disrupting urban services. This event highlights the urgent need for improved flood management strategies that integrate both structural and non-structural measures into the infrastructure development. While early warning systems provided critical lead time, challenges remain in reducing forecasting uncertainties and improving communication across government agencies and with local communities. A forward-looking approach is essential, including probabilistic flood forecasting systems, sustainable floodplain management, risk-sensitive land use planning, climate- and disaster- resilient infrastructure development, and the integration of nature-based solutions like urban green and blue spaces to mitigate flood impacts. By involving local communities in planning and preparedness efforts, particularly through citizen science initiatives, and engagement with underserved and disadvantaged communities, Nepal can better adapt to the growing risks posed by extreme rainfall and urban flooding and enhance long-term disaster resilience in rapidly urbanizing areas like Kathmandu Valley.

Kathmandu Valley↗
DOE OSTI2024

A customizable data management framework for high-repetition-rate high-energy-density science

The high-energy-density (HED) physics community is moving toward a new paradigm of high-repetition-rate (HRR) operation. To fully leverage the scientific power of HRR HED facilities, all of the components of each subsystem (laser, targetry, and performance diagnostics) must be connected and synchronized in a reliable and robust manner while the data acquired are tagged and archived in real time. To this end, GA has begun developing a generalized NoSQL-database framework, the MongoDB repository for information and archiving. An organizational strategy has been developed that shifts HED data organization from a shot-based to a diagnostic-based approach in order to increase archival and retrieval efficiency that lends itself to optimization applications. This work is a first step in pushing HRR HED science toward data management solutions that emphasize machine actionability and aim to stimulate community engagement to define data standards in HED science.

Instruments & Instrumentation↗
DOE OSTI2022

Hands-On Computer Science: The Array of Things Experimental Urban Instrument

Chicago's Array of Things (AoT) project is aptly described as a technology experiment or a "smart city" prototype. The concept of such an extensible "instrument" arose within a larger translational research vision applying computer science and engineering research for the multidimensional benefit of people and communities in cities. The AoT project hypothesized that wireless intelligent sensor networks could enable both quantitative social science and urban monitoring while also stimulating youth interest in science and technology. Successful deployment of such sensor networks could provide open data from urban measurements not only in support of diverse research questions-in environmental dynamics, urban architecture, engineering, and social sciences-but also informing community groups and city planners. Further, the AoT project and its successor SAGE project are a computer science and engineering experiment, but its success is inextricably tied to community engagement and experiential education. Simply put, community acceptance is a prerequisite to installing and testing the instrument.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2010

The Role of the Exploration Science Officer in Lunar Surface Operations

A review has been performed of exploration science and payload operations during the Apollo and Space Shuttle programs to extract information of potential usefulness to the Constellation program. That work has resulted in creation of the concept for a unique type of flight controller: the exploration science officer. The controller s primary responsibility is to integrate the tasks and goals of the spacecraft flight control team and the science team in order to maximize science return while maximizing crew safety. Far from being just a mouthpiece for either team, this individual must be fluent in the knowledge and language of two communities: spacecraft operations and planetary science. Responsibilities begin during the requirements phase of vehicle and lunar surface systems development and continue through development, training, planning, mission execution, and post-flight mission phases.

John H Osborn↗
DOE OSTI2021

A representation-independent electronic charge density database for crystalline materials

In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With increasing utilization of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Enabling Exchange and Adequate Use of Data for Observation Based Atmospheric Research

Systematic long-term field observations have played a vital role in advancing atmospheric research over the past several decades. The use of these observations has expanded from primarily characterizing atmospheric processes and trends to evaluating satellite measurements, assessing models, and improving air quality forecasts. Consequently, the demand for atmospheric chemistry observational data have dramatically increased in terms of scope and coverage of measurements (i.e., parameters/species, spatiotemporal extent). In addition to high quality measurements, certain data reporting standards need to be agreed to ensure the data can be readily exchanged and are sufficiently documented to enable adequate use in different research activities. To this end, WMO has developed and implemented measurement guidelines and community practices for meteorology, climatology, atmospheric and hydrological sciences. In addition, the WMO Expert Team on Metadata Standards manages and evolves the existing metadata standards for the WMO Information System WIS and WMO Integrated Global Observing System WIGOS to support consistent and interoperable data descriptions, ensure relevance to research, and to apply data science principles. This team draws on a wide range of expertise from the research community, including atmospheric measurements, modeling, data management, and data science. The current activities include development of key performance indicators, vocabularies for metadata and the evolution of metadata standards to lower the barrier of application to weather/climate/water/environment data for all communities and the weather enterprise. This presentation intends to promote awareness of ongoing progress and actively solicit community feedback.

Field Observations↗
NASA NTRS1998

The Process of Science Communications at NASA/Marshall Space Flight Center

The communication of new scientific knowledge and understanding is an integral component of science research, essential for its continued survival. Like any learning- based activity, science cannot continue without communication between and among peers so that skeptical inquiry and learning can take place. This communication provides necessary organic support to maintain the development of new knowledge and technology. However, communication beyond the peer-community is becoming equally critical for science to survive as an enterprise into the 21st century. Therefore, scientists not only have a 'noble responsibility' to advance and communicate scientific knowledge and understanding to audiences within and beyond the peer-community, but their fulfillment of this responsibility is necessary to maintain the survival of the science enterprise. Despite the critical importance of communication to the viability of science, the skills required to perform effective science communications historically have not been taught as a part of the training of scientist, and the culture of science is often averse to significant communication beyond the peer community. Thus scientists can find themselves ill equipped and uncomfortable with the requirements of their job in the new millennium. At NASA/Marshall Space Flight Center, we have developed and implemented an integrated science communications process, providing an institutional capability to help scientist accurately convey the content and meaning of new scientific knowledge to a wide variety of audiences, adding intrinsic value to the research itself through communication, while still maintaining the integrity of the peer-review process. The process utilizes initial communication through the world-wide web at the site http://science.nasa.gov to strategically leverage other communications vehicles and to reach a wide-variety of audiences. Here we present and discuss the basic design of the science communications process, now in operation for nearly two years. Serving scientists in Earth Science, Microgravity Science, and Space Science. Critical features of the design are illustrated, and essential skills required to operate the process are defined. Measures of success will also be presented.

Horack, John M.↗
NASA NTRS2013

NASA Activity Update for the 2013 Unmanned Vehicle Systems International (UVSI) Yearbook

This year s report offers a high level perspective on some of the UAS related activities in which NASA is involved, both internal and external to the agency. Internally, NASA issued UAS operational policy on certification of NASA UAS and aircrew. A team of NASA UAS experts and operators analyzed all current procedures and best practices to design the policy. An update to the agencies Aircraft Operations Management Manual incorporated a new chapter to address UAS planning, preflight operations, flight operations, flight crew requirements, airworthiness and flight safety reviews. NASA UAS are classified into three categories based on weight and airspeed. Aircrews, including observers, are classified by how they interface with the UAS, and the policy defines qualifications, training, and currency. The NASA flight readiness approval process identifies risks and mitigations in order to reduce the likelihood and/or consequence of the risk to an acceptable level. The UAS operations process incorporates all aspects of airworthiness, flight standards and range safety exactly the same processes used for NASA manned aircraft operations. NASA has two internal organizations that routinely operate UAS. The Science Mission Directorate utilizes UAS as part of its Airborne Science Program and is the most frequent operator of NASA UAS in both national and international airspace. The Aeronautics Research Mission Directorate conducts UAS flight operations in addition to conducting research important to the UAS community. This past year the Science Mission Directorate supported the Hurricane and Severe Storm Sentimental (HS3) Mission with two NASA Global Hawk platforms. HS3 is a five-year mission specifically targeted to investigate the processes that underlie hurricane formation. During the 2012 portion of this mission the Global Hawk overflew hurricanes Leslie and Nadine in the Atlantic Ocean completing 6 flights and accumulating more than 148 flight hours. Another multi-year mission was initiated last year when the Sensor Integrated Environmental Remote Research Aircraft (SIERRA) UAS began surveying faults in California s Surprise Valley. A team of scientists and engineers from the United States Geological Survey (USGS), NASA Ames Research Center, Central Washington University, and Carnegie Mellon University will measure magnetic fields using ground surveys and the SIERRA to map the geophysics below the surface of Surprise Valley. The data collected will be used to generate 3D maps of the geophysical data of the area. The Aeronautics Mission Directorate continues its collaboration with Boeing to conduct UAS flight operations of the X-48C, a modified version of the X-48B originally built by Cranfield Aerospace, United Kingdom. The Aeronautics Mission Directorate utilizes vehicles of this size for a wide variety of research studies. Most of these operations are conducted within restricted airspace. The Aeronautics Research Mission Directorate also sponsors the UAS in the National Airspace System (NAS) Project, which is working in close cooperation with the Federal Aviation Administration (FAA) to address critical challenges associated with routine UAS operations in civil airspace. The project is focused on separation assurance and collision avoidance systems and algorithms, command and control for non-military operations including spectrum allocation requirements, human system interaction issues, and safety and certification topics.

Bauer, Jeffrey E.↗
NASA NTRS2018

Development of a Mars Lidar (MARLI) for Measuring Wind and Aerosol Profiles from Orbit

Our understanding of the Mars atmosphere and the coupled atmospheric processes that drive its seasonal cycles is limited by a lack of observation data, particularly measurements that capture diurnal and seasonal variations on a global scale. As outlined in the 2011 Planetary Science Decadal Survey and the recent Mars Exploration Program Analysis Group(MEPAG) Goals Document, near-polar-orbital measurements of height-resolved aerosol backscatter and wind profiles area high-priority for the scientific community and would be valuable science products as part of a next-generation orbital science package. To address these needs, we have designed and tested a breadboard version of a direct detection atmospheric wind lidar for Mars orbit. It uses a single-frequency, seeded Nd:YAG laser ring oscillator operating at 1064nm (4 kHz repetition rate), with a 30-ns pulse duration amplified to 4 mJ pulse energy. The receiver uses a Fabry-Perotetalon as part of a dual-edge optical discrimination technique to isolate the Doppler-induced frequency shift of the back scattered photons. To detect weak aerosol backscatter profiles, the instrument uses a 4x4 photon-counting HgCdTeAPD detector with a 7 MHz bandwidth and < 0.4 fW/Hz(exp 1/2) noise equivalent power. With the MARLI lidar breadboard instrument, we were able to measure Doppler shifts continuously between 1 and 30 m/s by using a rotating chopper wheel to impart a Doppler shift to incident laser pulses. We then coupled the transmitter and receiver systems to a laser ranging telescope at the Goddard Geophysical and Astronomical Observatory (GGAO) to measure backscatter and Doppler wind profiles in the atmosphere from the ground. We measured a 5.3 ± 0.8 m/s wind speed from clouds in the planetary boundary layer at a range of 4 to 6 km. This measurement was confirmed with a range-over-time measurement to the same clouds as well as compared to EMC meteorological models. Here we describe the lidar approach and the breadboard instrument, and report some early results from ongoing field experiments.

Cremons, Daniel R.↗
DOE OSTI2025

Materials Data Science Ontology(MDS-Onto): Unifying Domain Knowledge in Materials and Applied Data Science

Ontologies have gained popularity in the scientific community as a way to standardize terminologies in organizations’ data. Although certain cohorts have created frameworks with rules and guidelines on creating ontologies, there exist significant variations in how Materials Science ontologies are currently developed. We seek to provide guidance in the form of a unified automated framework for developing interoperable and modular ontologies for Materials Data Science that simplifies the ontology terms matching by establishing a semantic bridge up to the Basic Formal Ontology(BFO). This framework provides key recommendations on how ontologies should be positioned within the semantic web, what knowledge representation language is recommended, and where ontologies should be published online to boost their findability and interoperability. Two fundamental components of the MDS-Onto framework are the bilingual package called FAIRmaterials for ontology creation and FAIRLinked, for FAIR data creation. To showcase the practical capabilities of FAIRmaterials, we present two exemplar domain ontologies of MDS-Onto: Synchrotron X-Ray Diffraction and Photovoltaics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1998

The Process of Science Communications at NASA/Marshall Space Flight Center

The communication of new scientific knowledge and understanding is an integral component of science research, essential for its continued survival. Like any learning-based activity, science cannot continue without communication between and among peers so that skeptical inquiry and learning can take place. This communication provides necessary organic support to maintain the development of new knowledge and technology. However, communication beyond the peer-community is becoming equally critical for science to survive as an enterprise into the 21st century. Therefore, scientists not only have a 'noble responsibility' to advance and communicate scientific knowledge and understanding to audiences within and beyond the peer-community, but their fulfillment of this responsibility is necessary to maintain the survival of the science enterprise. Despite the critical importance of communication to the viability of science, the skills required to perform effective science communications historically have not been taught as a part of the training of scientist, and the culture of science is often averse to significant communication beyond the peer community. Thus scientists can find themselves ill equipped and uncomfortable with the requirements of their job in the new millennium.

Horack, John M.↗
NASA NTRS2004

NASA's Aeronautics Vision

Six long-term technology focus areas are: 1. Environmentally Friendly, Clean Burning Engines. Focus: Develop innovative technologies to enable intelligent turbine engines that significantly reduce harmful emissions while maintaining high performance and increasing reliability. 2. New Aircraft Energy Sources and Management. Focus: Discover new energy sources and intelligent management techniques directed towards zero emissions and enable new vehicle concepts for public mobility and new science missions. 3. Quiet Aircraft for Community Friendly Service. Focus: Develop and integrate noise reduction technology to enable unrestricted air transportation service to all communities. 4. Aerodynamic Performance for Fuel Efficiency. Focus: Improve aerodynamic efficiency,structures and materials technologies, and design tools and methodologies to reduce fuel burn and minimize environmental impact and enable new vehicle concepts and capabilities for public mobility and new science missions. 5. Aircraft Weight Reduction and Community Access. Focus: Develop ultralight smart materials and structures, aerodynamic concepts, and lightweight subsystems to increase vehicle efficiency, leading to high altitude long endurance vehicles, planetary aircraft, advanced vertical and short takeoff and landing vehicles and beyond. 6. Smart Aircraft and Autonomous Control. Focus: Enable aircraft to fly with reduced or no human intervention, to optimize flight over multiple regimes, and to provide maintenance on demand towards the goal of a feeling, seeing, sensing, sentient air vehicle.

Tenney, Darrel R.↗
NASA NTRS2018

NASA ESDIS Employs the Latest Generation Web Analytics Tool

Under the auspices of NASA's Earth Observing System Data and Information System (EOSDIS), The Earth Science Data and Information System (ESDIS) Project distributes science data to a wide community of users through its Distributed Active Archive Centers (DAACs). Much of this data is made available via interactive websites - which involve links, downloads, on page interaction, and referrals to additional online pages. To meet the earth science data and information needs of many data users representing numerous different science domains, over 80 specialized websites are supported by multiple distributed organizations under the ESDIS umbrella.

Web Metrics↗
NASA NTRS2017

Exposing the Strategies that Can Reduce the Obstacles: Improving the Science User Experience

It is now well established that pursuing generic solutions to what seem are common problems in Earth science data access and use can often lead to disappointing results for both system developers and the intended users. This presentation focuses on real-world experience of managing a large and complex data system, NASAs Earth Science Data and Information Science System (EOSDIS), whose mission is to serve both broad user communities and those in smaller niche applications of Earth science data and services. In the talk, we focus on our experiences with known data user obstacles characterizing EOSDIS approaches, including various technological techniques, for engaging and bolstering, where possible, user experiences with EOSDIS. For improving how existing and prospective users discover and access NASA data from EOSDIS we introduce our cross-archive tool: Earthdata Search. This new search and order tool further empowers users to quickly access data sets using clever and intuitive features. The Worldview data visualization tool is also discussed highlighting how many users are now performing extensive data exploration without necessarily downloading data. Also, we explore our EOSDIS data discovery and access webinars, data recipes and short tutorials, targeted technical and data publications, user profiles and social media as additional tools and methods used for improving our outreach and communications to a diverse user community. These efforts have paid substantial dividends for our user communities by allowing us to target discipline specific community needs. The desired take-away from this presentation will be an improved understanding of how EOSDIS has approached, and in several instances achieved, removing or lowering the barriers to data access and use. As we look ahead to more complex Earth science missions, EOSDIS will continue to focus on our user communities, both broad and specialized, so that our overall data system can continue to serve the needs of science and applications users.

communications↗
DOE OSTI2021

A reporting format for field measurements of soil respiration

Field observations of the soil-to-atmosphere CO2 flux–soil respiration, RS–are a prime example of ‘long tail’ data that historically have had neither centralized databases nor an agreed-upon reporting format. This has hindered scientific transparency, analytical reproducibility, and novel syntheses with respect to this globally-important component of the carbon cycle. Here we propose a new data and metadata reporting format for RS data, based on engagement with a wide range of researchers in the field as well as expert advisory panels. Our goal was a reporting format that would be relevant and useful for synthesis activities, and optimizing data discoverability and usability while not placing an undue burden on data contributors. We describe previous RS data collection efforts, lessons learned from related databases and data-oriented networks (e.g. FLUXNET) in earth and ecological sciences, and the process of community consultation. The proposed reporting format focuses on chamber-level data and metadata, specifying measurement conditions and, for a given measurement period defined by beginning and ending timestamps, a mean RS flux (or CO2 concentration) and associated ancillary measurements. Fundamentally, this format aims to enable findable, accessible, interoperable, and reusable data, while providing ‘future-proofing’ capabilities to support reanalyses using as yet unknown algorithms or approaches. Finally, this proposed RS reporting format is available online, and is intended to be a dynamic document, subject to further community feedback and/or change in the future.

Bond-Lamberty, Benjamin↗