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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 901 records · Page 50

Room-Temperature Ferromagnetism at an Oxide-Nitride Interface

Heterointerfaces have led to the discovery of novel electronic and magnetic states because of their strongly entangled electronic degrees of freedom. Single-phase chromium compounds always exhibit antiferromagnetism following the prediction of the Goodenough-Kanamori rules. So far, exchange coupling between chromium ions via heteroanions has not been explored and the associated quantum states are unknown. In this work, we report the successful epitaxial synthesis and characterization of chromium oxide (Cr 2 O 3 )-chromium nitride (CrN) superlattices. Room-temperature ferromagnetic spin ordering is achieved at the interfaces between these two antiferromagnets, and the magnitude of the effect decays with increasing layer thickness. First-principles calculations indicate that robust ferromagnetic spin interaction between Cr 3+ ions via anion-hybridization across the interface yields the lowest total energy. This work opens the door to fundamental understanding of the unexpected and exceptional properties of oxide-nitride interfaces and provides access to hidden phases at low-dimensional quantum heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum Tensor-Product Decomposition from Choi-State Tomography

The Schmidt decomposition is the go-to tool for measuring bipartite entanglement of pure quantum states. Similarly, it is possible to study the entangling features of a quantum operation using its operator-Schmidt or tensor-product decomposition. While quantum technological implementations of the former are thoroughly studied, entangling properties on the operator level are harder to extract in the quantum computational framework because of the exponential nature of sample complexity. Here, we present an algorithm for unbalanced partitions into a small subsystem and a large one (the environment) to compute the tensor-product decomposition of a unitary the effect of which on the small subsystem is captured in classical memory, while the effect on the environment is accessible as a quantum resource. This quantum algorithm may be used to make predictions about operator nonlocality and effective open quantum dynamics on a subsystem, as well as for finding low-rank approximations and low-depth compilations of quantum circuit unitaries. We demonstrate the method and its applications on a time-evolution unitary of an isotropic Heisenberg model in two dimensions. Published by the American Physical Society 2024

Mansuroglu, Refik (ORCID:000000017352513X)↗

SalineMoose

SalineMoose is a MOOSE wrapper for the open-source Saline code, which is an interface for fluid property databsae files. This code is meant to provide access to Saline, which can easily be integrated into MOOSE-based codes that need access to the fluid thermophysical properties that Saline can provide. Wrapping Saline in SalineMoose allows MOOSE codes to use the native MOOSE build system for linking Saline to their MOOSE application.

Salko, Robert↗

IRAD

IRAD (Ion Irradiation and Radiation Damage) is an open-source GUI for SRIM-like vacancy production and implanted ion profile calculations. Using updated databases, IRAD is accessible at https://code.ornl.gov/liny/irad for Windows systems. It performs energy-corrected Iradina calculations, automatically determining dpa and implanted ion concentration, considering total ion fluence. Additional results like ion trajectories, final positions, stopping power distribution, etc., are available. Advanced settings permit customization of parameters such as stopping power database, incident ion angle, and 3D target simulations.

Lin, Yan-Ru [Oak Ridge National Laboratory (ORNL),↗

Robot Task Commander with Extensible Programming Environment

A system for developing distributed robot application-level software includes a robot having an associated control module which controls motion of the robot in response to a commanded task, and a robot task commander (RTC) in networked communication with the control module over a network transport layer (NTL). The RTC includes a script engine(s) and a GUI, with a processor and a centralized library of library blocks constructed from an interpretive computer programming code and having input and output connections. The GUI provides access to a Visual Programming Language (VPL) environment and a text editor. In executing a method, the VPL is opened, a task for the robot is built from the code library blocks, and data is assigned to input and output connections identifying input and output data for each block. A task sequence(s) is sent to the control module(s) over the NTL to command execution of the task.

Hart, Stephen W↗

Center for Isotope Cosmochemistry and Geochronology at NASA Johnson Space Center

The Center for Isotope Cosmochemistry and Geochronology (CICG) at the NASA Johnson Space Center, led by Justin Simon, applies novel elemental and isotopic analytical techniques to understand solar system formation, from processes occurring during the earliest Solar Nebula, to the evolution of planetary bodies during planet formation and differentiation. CICG consists of an integrated suite of labs including dedicated spaces for specialized handling and preparation of meteorites and planetary return samples, metal-free clean chemistry, and mass spectrometry. In addition to a Thermo-Scientific Triton thermal ionization mass spectrometer (TIMS) for high precision isotopic analyses in processed samples, CICG houses two additional mass spectrometry instruments with added laser ablation capabilities for high spatial resolution in-situ measurements: (1) a Thermo-Scientific Element-XR inductively coupled mass spectrometer (ICP-MS) with a Teledyne Photon Machines Analyte Excite+ laser ablation system, and (2) a Nu Sapphire 1700 multi-collector ICP-MS, a large geometry instrument with a multi-pole collision cell for interference removal, with an Applied Spectra J200 tandem laser induced breakdown spectroscopy (LIBS) femto-second laser ablation system. We detail the analytical capabilities of CICG in the context of current and future research projects related to the studies of protoplanetary disk evolution via early-formed Solar System solids, volatile abundances and distribution within the inner solar system, and geochemical and temporal investigations related to planet formation and differentiation. We also highlight opportunities through the relationship with the Center of the Advancement of Space Safety and Mission Assurance Research (CASSMAR) at the University of Texas at El Paso. CICG is open to collaborations and participates in the NASA Facility for Astromaterials Research (NFAR) program, which accepts research proposals for access to the unique facility capabilities.

Jacob B. Setera↗

Open and Close-Packed, Shape-Engineered Polygonal Nanoparticle Metamolecules with Tailorable Fano Resonances

In this study, a top-down lithographic patterning and deposition process is reported for producing nanoparticles (NPs) with well-defined sizes, shapes, and compositions that are often not accessible by wet-chemical synthetic methods. These NPs are ligated and harvested from the substrate surface to prepare colloidal NP dispersions. Using a template-assisted assembly technique, fabricated NPs are driven by capillary forces to assemble into size- and shape-engineered templates and organize into open or close-packed multi-NP structures or NP metamolecules. The sizes and shapes of the NPs and of the templates control the NP number, coordination, interparticle gap size, disorder, and location of defects such as voids in the NP metamolecules. The plasmonic resonances of polygonal-shaped Au NPs are exploited to correlate the structure and optical properties of assembled NP metamolecules. Comparing open and close-packed architectures highlights that introduction of a center NP to form close-packed assemblies supports collective interactions, altering magnetic optical modes and multipolar interactions in Fano resonances. Decreasing the distance between NPs strengthens the plasmonic coupling, and the structural symmetries of the NP metamolecules determine the orientation-dependent scattering response.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Increasing Accessibility of the Runs-on-Request Metadata, Data, and Services at the Community Coordinated Modeling Center

Space weather models are essential to our ability to understand and predict space weather events. For over 20 years, the Community Coordinated Modeling Center (CCMC, https://ccmc.gsfc.nasa.gov) has been providing transformative tools and platforms for hosting space weather models and associated services, free and open to anyone interested in studying space weather. Runs-on-Request system (ROR) is one of the popular services at CCMC that permits researchers and other end-users to exercise cutting-edge hosted heliophysics and space weather models using a simple web interface, as well as collaborate on an extensive and continuously growing archive of over 28,000 model run results. Similar to other projects at CCMC, ROR has grown as a community project that strives to be open and transparent to its users. In this poster, we discuss some of our recent efforts to further expose ROR data, metadata, and services to the end users through both custom and community-developed access protocols. We also discuss how in-house science support provided by the CCMC team plays a paramount role in making ROR data and services truly accessible by the community.

Maksym Petrenko↗

Big-data Efficient and Automated Science Transfer (BEAST): An Open-Source Software Architecture for Arc Jet Data Management, Modeling, and Automation

Big-data Efficient and Automated Science Transfer (BEAST) is a facility data management application developed for the NASA Ames arc jet facilities. The current decentralized data management practices limit statistical tracking, synchronization between video/time series, search capability, data throughput, and data processing speed/efficiency. Consequently, BEAST was developed to provide a new data infrastructure with streamlined data collection, processing, transfer, and analysis. This new framework also seeks to implement the FAIR principles of data stewardship: Findable, Accessible, Interoperable, and Reusable. The BEAST framework is based on a combination of the Python Django web framework and the Python data stack to provide a monolithic, open-source platform for data management, automation, and machine learning. This architecture was chosen for maintainability and scalability for a small, in-house development team. This paper will describe the application framework, deployment, and discuss the benefits and future plans for the system.

Data management↗

A Generic Software Architecture for Prognostics

Prognostics is a systems engineering discipline focused on predicting end-of-life of components and systems. As a relatively new and emerging technology, there are few fielded implementations of prognostics, due in part to practitioners perceiving a large hurdle in developing the models, algorithms, architecture, and integration pieces. As a result, no open software frameworks for applying prognostics currently exist. This paper introduces the Generic Software Architecture for Prognostics (GSAP), an open-source, cross-platform, object-oriented software framework and support library for creating prognostics applications. GSAP was designed to make prognostics more accessible and enable faster adoption and implementation by industry, by reducing the effort and investment required to develop, test, and deploy prognostics. This paper describes the requirements, design, and testing of GSAP. Additionally, a detailed case study involving battery prognostics demonstrates its use.

Prognostics and Health Management (PHM)↗

Call to Action for Global Access to and Harmonization of Quality Information of Individual Earth Science Datasets

Knowledge about the quality of data and metadata is important to support informed decisions on the (re)use of individual datasets and is an essential part of the ecosystem that supports open science. Quality assessments reflect the reliability and usability of data. They need to be consistently curated, fully traceable, and adequately documented, as these are crucial for sound decision- and policy-making efforts that rely on data. Quality assessments also need to be consistently represented and readily integrated across systems and tools to allow for improved sharing of information on quality at the dataset level for individual quality attribute or dimension. Although the need for assessing the quality of data and associated information is well recognized, methodologies for an evaluation framework and presentation of resultant quality information to end users may not have been comprehensively addressed within and across disciplines. Global interdisciplinary domain experts have come together to systematically explore needs, challenges and impacts of consistently curating and representing quality information through the entire lifecycle of a dataset. This paper describes the findings of that effort, argues the importance of sharing dataset quality information, calls for community action to develop practical guidelines, and outlines community recommendations for developing such guidelines. Practical guidelines will allow for global access to and harmonization of quality information at the level of individual Earth science datasets, which in turn will support open science.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications

Over the last few decades, significant progress has been made in the development and use of electronic structure and other molecular simulation methods. As these methods become more mature and are able to simulate larger and more complex chemical simulations, the need for improvement in scientific visualization, molecular builders, simplified input to simulation methods, and the development of new approaches and languages to describe simulations, along with workflows to carry them out, becomes more apparent. In this chapter, we describe our recent efforts in developing a prototype open-source computational tool called Arrows that combines NWChem, SQL and NoSQL databases, email, web APIs, and web applications in a way that make molecular and materials modeling accessible to all scientists and engineers. At the same time, because of its simplified input, it provides a framework for expert users to carry out large numbers of calculations and run complex workflows.

Nuclear Science User Facilities High Performance Computing: Provide a Science Gateway for HPC Users

Idaho National Laboratory (INL), supported by the Department of Energy Office of Nuclear Energy (DOE-NE) through the Nuclear Science User Facilities (NSUF), provides direct access to the Barracuda Virtual Reactor and 18 Multiphysics Object-Oriented Simulation Environment (MOOSE) applications via a web-based science gateway developed using Open Ondemand on the INL high performance computing (HPC) systems. This gateway features the computational tools of the Nuclear Computational Resource Center (NCRC) and the computing resources of the INL high performance computing systems. These computational tools are a key foundation of collaboration and innovation in nuclear energy systems research. High performance computing resources and INL staff directly support the mission and objectives of DOE-NE. The Barracuda Virtual Reactor was the first science gateway deployed in Jan 2021 to support NSUF users. In July 2021, the science gateway was expanded to support access to NCRC codes for use across all supported INL HPC systems. The HPC science gateway currently supports 20 total applications. The gateway also includes access to training resources specific to NCRC tools.

99 GENERAL AND MISCELLANEOUS↗

Providing Internet Access to High-Resolution Mars Images

The OnMars server is a computer program that provides Internet access to high-resolution Mars images, maps, and elevation data, all suitable for use in geographical information system (GIS) software for generating images, maps, and computational models of Mars. The OnMars server is an implementation of the Open Geospatial Consortium (OGC) Web Map Service (WMS) server. Unlike other Mars Internet map servers that provide Martian data using an Earth coordinate system, the OnMars WMS server supports encoding of data in Mars-specific coordinate systems. The OnMars server offers access to most of the available high-resolution Martian image and elevation data, including an 8-meter-per-pixel uncontrolled mosaic of most of the Mars Global Surveyor (MGS) Mars Observer Camera Narrow Angle (MOCNA) image collection, which is not available elsewhere. This server can generate image and map files in the tagged image file format (TIFF), Joint Photographic Experts Group (JPEG), 8- or 16-bit Portable Network Graphics (PNG), or Keyhole Markup Language (KML) format. Image control is provided by use of the OGC Style Layer Descriptor (SLD) protocol. The OnMars server also implements tiled WMS protocol and super-overlay KML for high-performance client application programs.

Plesea, Lucian↗

Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations

Membranes are a key technology platform for a broad application of energy-efficient separations. To best serve the separation demands of industry, the manufacturing processes for these membranes are garnering increasing attention. In particular, for water desalination, the industry leading polyamide (PA) reverse osmosis (RO) membranes can be manufactured via molecular layer-by-layer (mLBL) deposition, interfacial polymerization (IP), and 3D-printing technique. However, the influence of different manufacturing methods on PA membrane’s properties is far from understood. Here, in this study, we present the high-pressure transport behavior of water and salt ions for PA membranes formed with IP, mLBL, and 3D-printing through non-equilibrium molecular dynamics simulations. Studies show that membranes fabricated with 3D-printing have similar performances to those manufactured using mLBL, quantified by water permeability, rejection of salt ions, structural integrity, and porosity features. However, the membranes formed with IP exhibit faster water transport, lower rejection, worse structural integrity, and more inhomogeneous network pores than those constructed using mLBL and 3D-printing. The unconnected water-accessible space governs water transport for PA membranes formed with mLBL and 3D-printing, which offers the impermanent open-closed pores that enable water to jump through PA membranes. In contrast, the permeated water-enterable space plays a prominent role in water movement across the PA membrane formed with IP, providing a continuous transport channel at high pressure. Importantly, we observe the more significant compaction features at high pressure for PA membranes formed with IP than mLBL and 3D printing. In short, these findings provide a comprehensive understanding of existing membrane preparation technologies. It also provides a guide for developing the new membrane preparation process at the molecular level.

3D-printing↗

Achieving environmental stability in an atomically thin quantum spin Hall insulator via graphene intercalation

Atomic monolayers on semiconductor surfaces represent an emerging class of functional quantum materials in the two-dimensional limit — ranging from superconductors and Mott insulators to ferroelectrics and quantum spin Hall insulators. Indenene, a triangular monolayer of indium with a gap of ~ 120 meV is a quantum spin Hall insulator whose micron-scale epitaxial growth on SiC(0001) makes it technologically relevant. However, its suitability for room-temperature spintronics is challenged by the instability of its topological character in air. It is imperative to develop a strategy to protect the topological nature of indenene during ex situ processing and device fabrication. Here we show that intercalation of indenene into epitaxial graphene provides effective protection from the oxidising environment, while preserving an intact topological character. Our approach opens a rich realm of ex situ experimental opportunities, priming monolayer quantum spin Hall insulators for realistic device fabrication and access to topologically protected edge channels.

36 MATERIALS SCIENCE↗

OPTIMADE, an API for exchanging materials data

Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

The 2021 room-temperature superconductivity roadmap

Designing materials with advanced functionalities is the main focus of contemporary solid-state physics and chemistry. Research efforts worldwide are funneled into a few high-end goals, one of the oldest, and most fascinating of which is the search for an ambient temperature superconductor (A-SC). The reason is clear: superconductivity at ambient conditions implies being able to handle, measure and access a single, coherent, macroscopic quantum mechanical state without the limitations associated with cryogenics and pressurization. This would not only open exciting avenues for fundamental research, but also pave the road for a wide range of technological applications, affecting strategic areas such as energy conservation and climate change. In this roadmap we have collected contributions from many of the main actors working on superconductivity, and asked them to share their personal viewpoint on the field. The hope is that this article will serve not only as an instantaneous picture of the status of research, but also as a true roadmap defining the main long-term theoretical and experimental challenges that lie ahead. Interestingly, although the current research in superconductor design is dominated by conventional (phonon-mediated) superconductors, there seems to be a widespread consensus that achieving A-SC may require different pairing mechanisms.

"Toward hot superconductivity"↗