Results for “community structure” — Page 99

DOE OSTI2020

Harnessing the power of ab initio calculations, distributed computing and machine learning to efficiently locate extreme molecules for use in carbon-based solar cells (Final Technical Report)

The use of high-throughput virtual screening (HTVS) tools is a powerful tool to expedite the materials discovery of commercially relevant materials. In previous years, our group has developed a molecular discovery platform to generate libraries in order to obtain suitable candidates for different applications, starting from the Harvard Clean Energy Project. This platform is suitable to test in-silico on traditional supercomputing clusters and shared resources, for example, in the IBM World Community Grid. In this project, we used the molecular discovery platform to create and screen a library of candidates of organic photovoltaic (OPVs) molecules. Based on a set of candidates created with combinations of molecular moieties, we were able to filter, by conformation stability, the energy of electronic orbitals and approximated power conversion efficiencies (PCE). To improve the predictions of orbital energies calculated and the PCEs, we used Gaussian Process regression and two sets of molecules. These sets correspond to electronic structure calculations of a higher level of theory and experimental PCE values, respectively. Finally, we selected a subset of the best candidates (molecules with a PCE higher than 10%) to understand its absorbance properties with TD-DFT. This project has demonstrated the capabilities of our molecular discovery platform for HTVS. Finally, machine learning can help us to introduce more complex effects included in bulk conditions and computational intensive calculations on models.

14 SOLAR ENERGY↗

DOE OSTI2023

Species mix & distribution function dependence of energetic-ion driven magnetospheric instabilities on DIII-D (Final Report)

Energetic ions drive a rich variety of instabilities in the complex multi-species plasma of Earth’s magnetosphere. This experiment exploited the highly flexible, high power particle beam injection capability and sophisticated diagnostic suite of the DIII-D tokamak to advance understanding of two particular instabilities of significant interest to the magnetospheric research community that have closely-related counterparts in beam-heated tokamak plasmas: electromagnetic ion cyclotron waves (EMIC) [1], observed at frequencies somewhat below the ion cyclotron frequencies of bulk ion species, and equatorial noise [2], observed at energetic-ion cyclotron harmonics. In the magnetic fusion energy domain, such waves are called ICE (Ion Cyclotron Emission). Recent substantial advances in diagnostic capability in the ion cyclotron range of frequencies in DIII-D, including measurement of wave polarization, spa)al structure and amplitude created an exciting opportunity to challenge and drive advances in theoretical understanding of these phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA Final Report)

The purpose of this project was to continue supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based protein and metabolite characterization. PNNL worked with Agilent to design, implement, evaluate, and demonstrate new algorithms and integrated them as functionalities into the PNNL-PreProcessor software. The project augmented PNNL’s capabilities to analyze complex proteomics and metabolomics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze these compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining liquid chromatography and ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Principles and Options for Designing Battery Energy Storage Zoning Ordinances

Deployment of battery energy storage (BESS) systems, both standalone and as part of hybrid systems paired with generation, has rapidly increased in the United States in recent years as utilities and communities have deployed storage to improve electric grid reliability and act as a cost-effective alternative to larger grid infrastructure. The modular nature of BESS technologies means systems may be built near other existing land uses, creating the potential for conflicts with neighboring landowners that can be managed and mitigated through zoning and permitting requirements established by local jurisdictions. While many cities and counties have adopted ordinances specific to BESS into their local zoning codes, these ordinances vary significantly in their requirements and level of detail. Meanwhile, many other jurisdictions, including those home to proposed or existing BESS projects, lack any specific language related to BESS in their zoning codes. Local planning and zoning officials have limited capacity and may lack the familiarity with BESS technologies needed to develop ordinances or otherwise make reasonable zoning decisions that balance safety, community impacts, and other goals. The resulting uncertainty at the local zoning level has led developers to withdraw projects in some areas and has spurred moratoria or bans on energy storage projects in others. This report intends to provide practical resources for practitioners interested in reasonable and effective local regulation of battery energy storage. It does not present a model zoning ordinance, but rather is intended to complement model ordinances developed by others by providing additional context and analysis regarding the structure of energy storage zoning ordinances and the decision points for local officials. Zoning ordinances at the city, town, and county level across the U.S. were surveyed alongside two template model ordinances to identify common elements and options for regulating the zoning and siting of BESS. Common elements identified and analyzed include definitions and general requirements, including cutoffs or tiers used to apply regulations to different system sizes and the permitted zones where jurisdictions allow BESS to be sited; visual, noise, and aesthetic requirements, including property line setbacks, fencing and visual screening, noise, and lighting requirements; and safety and planning requirements, such as site plans, decommissioning plans or funds, and requirements for access by emergency services. The report also summarizes some of the more unique regulations, including those that place additional restrictions on BESS at the local level.

25 ENERGY STORAGE↗

NASA NTRS1972

Application of Contraction Mappings to the Control of Nonlinear Systems

The theoretical and applied aspects of successive approximation techniques are considered for the determination of controls for nonlinear dynamical systems. Particular emphasis is placed upon the methods of contraction mappings and modified contraction mappings. It is shown that application of the Pontryagin principle to the optimal nonlinear regulator problem results in necessary conditions for optimality in the form of a two point boundary value problem (TPBVP). The TPBVP is represented by an operator equation and functional analytic results on the iterative solution of operator equations are applied. The general convergence theorems are translated and applied to those operators arising from the optimal regulation of nonlinear systems. It is shown that simply structured matrices and similarity transformations may be used to facilitate the calculation of the matrix Green functions and the evaluation of the convergence criteria. A controllability theory based on the integral representation of TPBVP's, the implicit function theorem, and contraction mappings is developed for nonlinear dynamical systems. Contraction mappings are theoretically and practically applied to a nonlinear control problem with bounded input control and the Lipschitz norm is used to prove convergence for the nondifferentiable operator. A dynamic model representing community drug usage is developed and the contraction mappings method is used to study the optimal regulation of the nonlinear system.

Killingsworth, W. R., Jr.↗

NASA NTRS2010

Creation of High Resolution Terrain Models of Barringer Meteorite Crater (Meteor Crater) Using Photogrammetry and Terrestrial Laser Scanning Methods

Barringer Meteorite Crater or Meteor Crater, AZ, has been a site of high interest for lunar and Mars analog crater and terrain studies since the early days of the Apollo-Saturn program. It continues to be a site of exceptional interest to lunar, Mars, and other planetary crater and impact analog studies because of its relatively young age (est. 50 thousand years) and well-preserved structure. High resolution (2 meter to 1 decimeter) digital terrain models of Meteor Crater in whole or in part were created at NASA Stennis Space Center to support several lunar surface analog modeling activities using photogrammetric and ground based laser scanning techniques. The dataset created by this activity provides new and highly accurate 3D models of the inside slope of the crater as well as the downslope rock distribution of the western ejecta field. The data are presented to the science community for possible use in furthering studies of Meteor Crater and impact craters in general as well as its current near term lunar exploration use in providing a beneficial test model for lunar surface analog modeling and surface operation studies.

Brown, Richard B.↗

NASA NTRS2009

A Systems Approach to Lower Cost Missions: Following the Rideshare Paradigm

Small-satellite rideshare capabilities and opportunities for low-cost access to space have been evolving over the past 10 years. Small space launch vehicle technology is rapidly being developed and demonstrated, including the Minotaur series and the Space X Falcon, among others, along with the lower cost launch facilities at Alaska's Kodiak Launch Complex, NASA's Wallops Flight Facility, and the Reagan Test Site in the Pacific. Demonstrated capabilities for the launch of multiple payloads have increased (and continue to increase) significantly. This will allow more efficient and cost-effective use of the various launch opportunities, including utilizing the excess capacity of the emerging Evolved Expendable Launch Vehicle (EELV)-based missions. The definition of standardized interfaces and processes, along with various user guides and payload implementation plans, has been developed and continues to be refined. Top-level agency policies for the support of low-cost access to space for small experimental payloads, such as the DoD policy structure on auxiliary payloads, have been defined and provide the basis for the continued refinement and implementation of these evolving technologies. Most importantly, the coordination and cooperative interfaces between the various stakeholders continues to evolve. The degree of this coordination and technical interchange is demonstrated by the wide stakeholder participation at the recent 2008 Small Payload Rideshare Workshop, held at NASA's Wallops Flight Facility. This annual workshop has been the major platform for coordination and technical interchange within the rideshare community and with the various sponsoring agencies. These developments have provided the foundation for a robust low-cost small payload rideshare capability. However, the continued evolution, sustainment, and utilization of these capabilities will require continued stakeholder recognition, support, and nourishing. Ongoing, coordinated effort, partnering, and support between stakeholders is essential to acquire the improved organizational processes and efficiencies required to meet the needs of the growing small payload community for low-cost access to space. Further, a mix of capabilities developed within the space community for Operationally Responsive Space, an international committee investigating space systems cross-compatibility, and an industry-based organization seeking small satellite "standardization" all work toward a new paradigm: sharing or leveraging resources amongst multiple users. The challenge: where are those users, and what is the best way to leverage them? What is leveraged-mass, power, cost-sharing? And how does one sort through these options? What policies may prevent the use of some options? Who are the "other users" that might share or leverage capabilities? This paper presents a systematic look at both the users and the launch options, and suggests a way forward.

access to space↗

NASA NTRS2004

The Art of Space Flight Exercise Hardware: Design and Implementation

The design of space flight exercise hardware depends on experience with crew health maintenance in a microgravity environment, history in development of flight-quality exercise hardware, and a foundation for certifying proper project management and design methodology. Developed over the past 40 years, the expertise in designing exercise countermeasures hardware at the Johnson Space Center stems from these three aspects of design. The medical community has steadily pursued an understanding of physiological changes in humans in a weightless environment and methods of counteracting negative effects on the cardiovascular and musculoskeletal system. The effects of weightlessness extend to the pulmonary and neurovestibular system as well with conditions ranging from motion sickness to loss of bone density. Results have shown losses in water weight and muscle mass in antigravity muscle groups. With the support of university-based research groups and partner space agencies, NASA has identified exercise to be the primary countermeasure for long-duration space flight. The history of exercise hardware began during the Apollo Era and leads directly to the present hardware on the International Space Station. Under the classifications of aerobic and resistive exercise, there is a clear line of development from the early devices to the countermeasures hardware used today. In support of all engineering projects, the engineering directorate has created a structured framework for project management. Engineers have identified standards and "best practices" to promote efficient and elegant design of space exercise hardware. The quality of space exercise hardware depends on how well hardware requirements are justified by exercise performance guidelines and crew health indicators. When considering the microgravity environment of the device, designers must consider performance of hardware separately from the combined human-in-hardware system. Astronauts are the caretakers of the hardware while it is deployed and conduct all sanitization, calibration, and maintenance for the devices. Thus, hardware designs must account for these issues with a goal of minimizing crew time on orbit required to complete these tasks. In the future, humans will venture to Mars and exercise countermeasures will play a critical role in allowing us to continue in our spirit of exploration. NASA will benefit from further experimentation on Earth, through the International Space Station, and with advanced biomechanical models to quantify how each device counteracts specific symptoms of weightlessness. With the continued support of international space agencies and the academic research community, we will usher the next frontier in human space exploration.

Beyene, Nahom M.↗

DOE OSTI2021

Phases of the hydrogen isotopes under pressure: metallic hydrogen

Hydrogen is the simplest molecule in nature. One of the key problems and challenges in condensed matter physics is to understand the phases, properties, and structure of hydrogen as a function of pressure and temperature. Over 80 years ago Wigner and Huntington predicted that if solid molecular hydrogen was sufficiently compressed, it would transform to an atomic metal. Later, a second pathway emerged; it was predicted that if heated to high temperatures under pressure it would transform to liquid atomic hydrogen; this form of metallic hydrogen makes up ~90% of the planet Jupiter. The prediction of high temperature superconductivity of solid atomic metallic hydrogen stimulated the experimental community to produce this material . For decades hydrogen defied the experimental efforts to transform it. Using diamond anvil cells, metallic hydrogen has recently been produced at a pressure of ~5 million atmospheres, significantly greater than the pressure at the center of the earth. Liquid atomic metallic hydrogen has been produced at temperatures of a few thousand degrees Kelvin in diamond anvil cells, as well as in dynamic experiments. We review the seemingly simple, but actually complex properties of this quantum solid and metal and the decades of development and progress to achieve this important fundamental result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

ESS-DIVE reporting format for field measurements of soil respiration

This is a new data and metadata reporting format for soil respiration data, based on engagement with a wide range of researchers in the earth and ecological sciences as well as expert advisory panels. Reporting formats are intended to be ‘bottom-up’, community-developed documents and templates that can enable consistent, findable, accessible, interoperable, and reproducible (FAIR) data; our goal was a reporting format that would be relevant and useful for synthesis activities, optimizing data discoverability and usability while not placing an undue burden on data contributors. The format is split into two levels of information—metadata about chambers (used to measure soil respiration in the field), and the measured data themselves. The file data_reportingformat_template.xlsx contains information on how the data table should be structured, including field names, field descriptions, and units; the chammetadata_reportingformat_template.xlsx file contains similar information for the chamber-level metadata. Fundamentally, this format aims to enable FAIR data through an easy-to-use guide for data providers interested in formatting their data in a common way, and provide ‘future-proofing’ capabilities to support reanalyses of soil respiration data, a globally-important component of the carbon cycle.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

The Future of Building Science Education with the U.S. Department of Energy Solar Decathlon: Preprint

Experience the future of Building Science Education with the U.S. Department of Energy Solar Decathlon, from community-focused designs to real-life innovative zero energy buildings constructed by students. In this paper, we will introduce the Solar Decathlon programs and a reimagined Building Science Education curriculum that is transforming education to inspire future building design professionals and bring sustainable, equitable design and construction strategies to the real world. The Solar Decathlon is a collegiate-level building design competition that challenges students in 10 Contests, from embodied environmental impact to affordability and resilience. We will cover the structure of the competition and its two Challenges - the Build Challenge and the Design Challenge - as well as additional programs that impact all aspects of the buildings industry. These programs include the Solar Decathlon Building Science Education course, a free online video series that provides students and working professionals with building science fundamentals; the Design Partners Program, which connects innovative student design teams and local building owners seeking low-risk, low-cost opportunities to incorporate sustainable design alternatives into their building portfolio; and Solar Decathlon Pro, a program piloted in 2021 that brings Solar Decathlon resources to design professionals. The Solar Decathlon's effective approach to bringing real-world solutions to building science empowers future professionals to do impactful work.

buildings↗

NASA NTRS2009

Exoplanet Community Report on Direct Infrared Imaging of Exoplanets

Direct infrared imaging and spectroscopy of exoplanets will allow for detailed characterization of the atmospheric constituents of more than 200 nearby Earth-like planets, more than is possible with any other method under consideration. A flagship mission based on larger passively cooled infrared telescopes and formation flying technologies would have the highest angular resolution of any concept under consideration. The 2008 Exoplanet Forum committee on Direct Infrared Imaging of Exoplanets recommends: (1) a vigorous technology program including component development, integrated testbeds, and end-to-end modeling in the areas of formation flying and mid-infrared nulling; (2) a probe-scale mission based on a passively cooled structurally connected interferometer to be started within the next two to five years, for exoplanetary system characterization that is not accessible from the ground, and which would provide transformative science and lay the engineering groundwork for the flagship mission with formation flying elements. Such a mission would enable a complete exozodiacal dust survey (<1 solar system zodi) in the habitable zone of all nearby stars. This information will allow for a more efficient strategy of spectral characterization of Earth-sized planets for the flagship missions, and also will allow for optimization of the search strategy of an astrometric mission if such a mission were delayed due to cost or technology reasons. (3) Both the flagship and probe missions should be pursued with international partners if possible. Fruitful collaboration with international partners on mission concepts and relevant technology should be continued. (4) Research and Analysis (R&A) should be supported for the development of preliminary science and mission designs. Ongoing efforts to characterize the the typical level of exozodiacal light around Sun-like stars with ground-based nulling technology should be continued.

Danchi, William C.↗

NASA NTRS2011

NASA Education Recommendation Report - Education Design Team 2011

NASA people are passionate about their work. NASA's missions are exciting to learners of all ages. And since its creation in 1958, NASA's people have been passionate about sharing their inspiring discoveries, research and exploration with students and educators. In May 2010, NASA administration chartered an Education Design Team composed of 12 members chosen from the Office of Education, NASA's Mission Directorates and Centers for their depth of knowledge and education expertise, and directed them to evaluate the Agency's program in the context of current trends in education. By improving NASA's educational offerings, he was confident that the Agency can play a leading role in inspiring student interest in science, technology, engineering and mathematics (STEM) as few other organizations can. Through its unique workforce, facilities, research and innovations, NASA can expand its efforts to engage underserved and underrepresented communities in science and mathematics. Through the Agency's STEM education efforts and science and exploration missions, NASA can help the United States successfully compete, prosper and be secure in the 21st century global community. After several months of intense effort, including meeting with education experts; reviewing Administration policies, congressional direction and education research; and seeking input from those passionate about education at NASA, the Education Design Team made six recommendations to improve the impact of NASA's Education Program: (1) Focus the NASA Education Program to improve its impact on areas of greatest national need (2) Identify and strategically manage NASA Education partnerships (3) Participate in National and State STEM Education policy discussions (4) Establish a structure to allow the Office of Education, Centers and Mission Directorates to implement a strategically integrated portfolio (5) Expand the charter of the Education Coordinating Committee to enable deliberate Education Program design (6) Improve communication to inspire learners

Pengra, Trish↗

NASA NTRSDate not supplied

Earth Independent Medical Operations (EIMO) Datascope: Challenges and Potential Solutions

Data flows and storage/retrieval capacity are severely constrained during missions in space and challenges will become even greater during exploration class missions. There is a need for an artificial intelligence (AI)-based clinical decision support system (CDSS) to monitor and analyze data to provide real-time consultative support for crew medical officer (CMO) decision-making. EIMO is defined as the gradual transition of medical care and decision making from terrestrial to space-based assets, enabling support of astronaut health and performance and reducing overall mission risk. While a hallmark of this paradigm shift from low-earth orbit is that on-board care will increasingly become the responsibility of the astronauts for primary management and decision making, terrestrial assets will continue to be paramount in pre-mission screening and planning, as well as prevention, health maintenance and long-term care contingencies. New capabilities and systems that enable progressively more robust and resilient systems and crews will be necessary to reduce risk and increase probability of deep space exploration mission success. An aspiration for EIMO is to develop AI-enhanced solutions for analysis of crew health & performance data and to facilitate clinical decision support for autonomous medical operations. A “system of systems” approach is envisioned whereby EIMO will deploy AI-supported natural language processing and machine learning (ML) techniques to utilize embedded reference databases and real-time data streams [input vectors] from multiple data sources. Constituent input vectors may include environmental controls, countermeasures data, behavioral data, physiologic wearables, point-of-care laboratory tests, personalized medical records, inventory trade space risk assessments, COTS medical databases, and ground support inputs. An ideal AI capability would possess trained fusion algorithms to cross reference input vectors with medical ‘knowledge’ [cultivated database] to stratify relevant data streams for predictive and actionable capabilities. In addition, EIMO will feature mobility, in that it can be accessed and can push/pull data within and between multiple vehicles/habitats. Large amounts and variable sources of data can be leveraged to diagnose, inform treatment strategies, and potentially predict medical events and performance decrements. Inclusion of advanced training tools using extended reality will enable increasingly autonomous medical care to aid a CMO when ground support is unavailable or time-delayed beyond required action window, e.g., emergent medical situations. EIMO CDSS would require very large datasets to train pre-flight and significant amounts of data are needed to support ML via in-flight CDSS operations. An additional challenge will be to find sufficient data to train a model relevant to astronaut demographics. The rapid, accelerating evolution of this field creates a propitious solution space to leverage multi-modal AI through public-private partnership(s). The status of multi-modal AI systems today would preclude their use for long duration missions as they remain unreliable and are subject to “digital hallucinations” and other errors that could pose operational risk. A federated labs structure is being considered to test and optimize data flow from the multiple input vectors leading to field testing in suitable ground/flight analogs. Critical to the success of an EIMO CDSS will be integration and interoperability and success will be defined by a system that can serve as an in-flight medical consult for the CMO providing critical support during medical contingencies. Benefits to terrestrial medicine may be significant as an outflow of the EIMO medical system, particularly for remote areas and communities lacking significant infrastructure, personnel and resources.

J Lemery↗

NASA NTRS2024

Earth Independent Medical Operations (EIMO) Datascope: Challenges and Potential Solutions

Data flows and storage/retrieval capacity are severely constrained during missions in space and challenges will become even greater during exploration class missions. There is a need for an artificial intelligence (AI)-based clinical decision support system (CDSS) to monitor and analyze data to provide real-time consultative support for crew medical officer (CMO) decision-making. EIMO is defined as the gradual transition of medical care and decision making from terrestrial to space-based assets, enabling support of astronaut health and performance and reducing overall mission risk. While a hallmark of this paradigm shift from low-earth orbit is that on-board care will increasingly become the responsibility of the astronauts for primary management and decision making, terrestrial assets will continue to be paramount in pre-mission screening and planning, as well as prevention, health maintenance and long-term care contingencies. New capabilities and systems that enable progressively more robust and resilient systems and crews will be necessary to reduce risk and increase probability of deep space exploration mission success. An aspiration for EIMO is to develop AI-enhanced solutions for analysis of crew health & performance data and to facilitate clinical decision support for autonomous medical operations. A “system of systems” approach is envisioned whereby EIMO will deploy AI-supported natural language processing and machine learning (ML) techniques to utilize embedded reference databases and real-time data streams [input vectors] from multiple data sources. Constituent input vectors may include environmental controls, countermeasures data, behavioral data, physiologic wearables, point-of-care laboratory tests, personalized medical records, inventory trade space risk assessments, COTS medical databases, and ground support inputs. An ideal AI capability would possess trained fusion algorithms to cross reference input vectors with medical ‘knowledge’ [cultivated database] to stratify relevant data streams for predictive and actionable capabilities. In addition, EIMO will feature mobility, in that it can be accessed and can push/pull data within and between multiple vehicles/habitats. Large amounts and variable sources of data can be leveraged to diagnose, inform treatment strategies, and potentially predict medical events and performance decrements. Inclusion of advanced training tools using extended reality will enable increasingly autonomous medical care to aid a CMO when ground support is unavailable or time-delayed beyond required action window, e.g., emergent medical situations. EIMO CDSS would require very large datasets to train pre-flight and significant amounts of data are needed to support ML via in-flight CDSS operations. An additional challenge will be to find sufficient data to train a model relevant to astronaut demographics. The rapid, accelerating evolution of this field creates a propitious solution space to leverage multi-modal AI through public-private partnership(s). The status of multi-modal AI systems today would preclude their use for long duration missions as they remain unreliable and are subject to “digital hallucinations” and other errors that could pose operational risk. A federated labs structure is being considered to test and optimize data flow from the multiple input vectors leading to field testing in suitable ground/flight analogs. Critical to the success of an EIMO CDSS will be integration and interoperability and success will be defined by a system that can serve as an in-flight medical consult for the CMO providing critical support during medical contingencies. Benefits to terrestrial medicine may be significant as an outflow of the EIMO medical system, particularly for remote areas and communities lacking significant infrastructure, personnel and resources.

Medical Operations↗

DOE OSTI2021

Recovery of Cathode Materials and Aluminum Foil Using a Green Solvent

Effective separation of cathode materials and current collectors is one of the most enabling steps, yet a very challenging step, in recycling electrode scraps and spent Li-ion cells. Here, a green solvent, triethyl phosphate, was used to recover invaluable cobalt-containing cathodes, such as NMC622, by dissolving the polymeric binder of poly(vinylidene fluoride). Electrochemically active materials were separated from cathode scraps collected at the manufacturing step of electrodes through a solvent-based separation method without jeopardizing their physical characteristics, crystalline structure, and electrochemical performance. In this work, we found that the recovered aluminum foils were clean without any sign of corrosion and that the polymeric binder could be recovered via a non-solvent-induced phase separation. Additionally, recovery of cathode materials from spent cells was achieved using refined separation parameters based on the recycling of cathode scraps. It is anticipated that this green solvent-based separation for cathode recovery will attract significant interest by the lithium-ion battery manufacturing and recycling communities.

25 ENERGY STORAGE↗

DOE OSTI2023

Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics

Despite the increasing availability of tandem mass spectrometry (MS/MS) community spectral libraries for untargeted metabolomics over the past decade, the majority of acquired MS/MS spectra remain uninterpreted. To further aid in interpreting unannotated spectra, we created a nearest neighbor suspect spectral library, consisting of 87,916 annotated MS/MS spectra derived from hundreds of millions of MS/MS spectra originating from published untargeted metabolomics experiments. Entries in this library, or “suspects,” were derived from unannotated spectra that could be linked in a molecular network to an annotated spectrum. Annotations were propagated to unknowns based on structural relationships to reference molecules using MS/MS-based spectrum alignment. We demonstrate the broad relevance of the nearest neighbor suspect spectral library through representative examples of propagation-based annotation of acylcarnitines, bacterial and plant natural products, and drug metabolism. Our results also highlight how the library can help to better understand an Alzheimer’s brain phenotype. The nearest neighbor suspect spectral library is openly available for download or for data analysis through the GNPS platform to help investigators hypothesize candidate structures for unknown MS/MS spectra in untargeted metabolomics data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Ferroelectricity in hafnia controlled via surface electrochemical state

Ferroelectricity in binary oxides including hafnia and zirconia has riveted the attention of the scientific community due to the highly unconventional physical mechanisms and the potential for the integration of these materials into semiconductor workflows. Over the last decade, it has been argued that behaviours such as wake-up phenomena and an extreme sensitivity to electrode and processing conditions suggest that ferroelectricity in these materials is strongly influenced by other factors, including electrochemical boundary conditions and strain. Here we argue that the properties of these materials emerge due to the interplay between the bulk competition between ferroelectric and structural instabilities, similar to that in classical antiferroelectrics, coupled with non-local screening mediated by the finite density of states at surfaces and internal interfaces. Via the decoupling of electrochemical and electrostatic controls, realized via environmental and ultra-high vacuum piezoresponse force microscopy, we show that these materials demonstrate a rich spectrum of ferroic behaviours including partial-pressure-induced and temperature-induced transitions between ferroelectric and antiferroelectric behaviours. In conclusion, these behaviours are consistent with an antiferroionic model and suggest strategies for hafnia-based device optimization.

36 MATERIALS SCIENCE↗