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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Extracting Knowledge from Data through Catalysis Informatics

Catalysis informatics is a distinct sub-field that lies at the intersection of cheminformatics and materials informatics, but with unique challenges arising from the dynamic, surface-sensitive, multi-scale nature of heterogeneous catalysis. The ideas behind catalysis informatics can be traced back decades, but the field is only recently emerging due to advances in data infrastructure, statistics, machine learning, and computational methods. In this work we review the field from early works on expert systems and knowledge engines to more recent approaches utilizing machine-learning and uncertainty quantification. The data-information-knowledge hierarchy is introduced and used to classify various developments. The chemical master equation and micro-kinetic models are proposed as a quantitative representation of catalysis knowledge, which can be used to generate explanative and predictive hypotheses for the understanding and discovery of catalytic materials. We discuss future prospects for the field, including improved quantitative coupling of experiment/theory, advanced micro-kinetic models, and the development of open-source software tools. As a result, integration of existing chemical and physical models with emerging statistical and computational tools presents a promising route toward the automated design, discovery, and optimization of heterogeneous catalytic processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

IsoMatchMS : Open-Source Software for Automated Annotation and Visualization of High Resolution MALDI-MS Spectra

Due to its speed, accuracy, and adaptability to various sample types, matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) has become a popular method to identify molecular isotope profiles from biological samples. Often MALDI-MS data do not include tandem MS fragmentation data, and thus the identification of compounds in samples requires external databases so that the accurate mass of detected signals can be matched to known molecular compounds. Most relevant MALDI-MS software tools developed to confirm compound identifications are focused on small molecules (e.g., metabolites, lipids) and cannot be easily adapted to protein data due to their more complex isotopic distributions. Here, we present an R package called IsoMatchMS for the automated annotation of MALDI-MS data for multiple datatypes: intact proteins, peptides, and glycans. This tool accepts already derived molecular formulas or, for proteomics applications, can derive molecular formulas from a list of input peptides or proteins including proteins with post-translational modifications. In conclusion, visualization of all matched isotopic profiles is provided in a highly accessible HTML format called a trelliscope display, which allows users to filter and sort by several parameters such as match scores and the number of peaks matched. IsoMatchMS simplifies the annotation and visualization of MALDI-MS data for downstream analyses.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Compliant rolling-contact architected materials for shape reconfigurability

Architected materials can achieve impressive shape-changing capabilities according to how their microarchitecture is engineered. Here we introduce an approach for dramatically advancing such capabilities by utilizing wrapped flexure straps to guide the rolling motions of tightly packed micro-cams that constitute the material’s microarchitecture. This approach enables high shape-morphing versatility and extreme ranges of deformation without accruing appreciable increases in strain energy or internal stress. Two-dimensional and three dimensional macroscale prototypes are demonstrated, and the analytical theory necessary to design the proposed materials is provided and packaged as a software tool. An approach that combines two-photon stereolithography and scanning holographic optical tweezers is demonstrated to enable the fabrication of the proposed materials at their intended microscale.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Abstraction hierarchy to define biofoundry workflows and operations for interoperable synthetic biology research and applications

Lack of standardization in biofoundries limits the scalability and efficiency of synthetic biology research. Here, we propose an abstraction hierarchy that organizes biofoundry activities into four interoperable levels: Project, Service/Capability, Workflow, and Unit Operation, effectively streamlining the Design‑Build‑Test‑Learn (DBTL) cycle. This framework enables more modular, flexible, and automated experimental workflows. It improves communication between researchers and systems, supports reproducibility, and facilitates better integration of software tools and artificial intelligence. Our approach lays the foundation for a globally interoperable biofoundry network, advancing collaborative synthetic biology and accelerating innovation in response to scientific and societal challenges.

Kim, Haseong↗
DOE OSTI2023

FAIR for AI: An interdisciplinary and international community building perspective

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been re-interpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

LipidOz enables automated elucidation of lipid carbon–carbon double bond positions from ozone-induced dissociation mass spectrometry data

Lipids play essential roles in many biological processes and disease pathology, but unambiguous identification of lipids is complicated by the presence of multiple isomeric species differing by fatty acyl chain length, stereospecifically numbered (sn) position, and position/stereochemistry of double bonds. Conventional liquid chromatography-mass spectrometry (LC-MS/MS) analyses enable the determination of fatty acyl chain lengths (and in some cases sn position) and number of double bonds, but not carbon-carbon double bond positions. Ozone-induced dissociation (OzID) is a gas-phase oxidation reaction that produces characteristic fragments from lipids containing double bonds. OzID can be incorporated into ion mobility spectrometry (IMS)-MS instruments for the structural characterization of lipids, including additional isomer separation and confident assignment of double bond positions. The complexity and repetitive nature of OzID data analysis and lack of software tool support have limited the application of OzID for routine lipidomics studies. Here, we present an open-source Python tool, LipidOz, for the automated determination of lipid double bond positions from OzID-IMS-MS data, which employs a combination of traditional automation and deep learning approaches. Our results demonstrate the ability of LipidOz to robustly assign double bond positions for lipid standard mixtures and complex lipid extracts, enabling practical application of OzID for future lipidomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Flow matching meets biology and life science: a survey

Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule design, protein generation, catalysis discovery, drug discovery, and beyond. At the same time, biological applications have served as valuable testbeds for evaluating the capabilities of generative models. Recently, flow matching has emerged as a powerful and efficient alternative to diffusion-based generative modeling, with growing interest in its application to problems in biology and life sciences. This paper presents the first comprehensive survey of recent developments in flow matching and its applications in biological domains. We begin by systematically reviewing the foundations and variants of flow matching, and then categorize its applications into three major areas: biological sequence modeling, molecule generation and design, and peptide and protein generation. For each, we provide an in-depth review of recent progress. We also summarize commonly used datasets and software tools, and conclude with a discussion of potential future directions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Assessing DER Network Cybersecurity Defences in a Power-Communication Co-Simulation Environment

Increasing penetrations of interoperable distributed energy resources (DER) in the electric power system are expanding the power system attack surface. Maloperation or malicious control of DER equipment can now cause substantial disturbances to grid operations. Fortunately, many options exist to defend and limit adversary impact on these newly-created DER communication networks, which typically traverse the public internet. However, implementing these security features will increase communication latency, thereby adversely impacting real-time DER grid support service effectiveness. In this work, a collection of software tools called SCEPTRE were used to create a co-simulation environment where SunSpec-compliant PV inverters were deployed as virtual machines and interconnected to simulated communication network equipment. Network segmentation, encryption, and moving target defence security features were deployed on the control network to evaluate their influence on cybersecurity metrics and power system performance. The results indicated that adding these security features did not impact DER-based grid control systems but improved the cybersecurity posture of the network when implemented appropriately.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Chapter 8: A 'Global' View on Bifacial Gain: Dependence on Geographic Location and Environmental Conditions

The simulation results presented in this chapter demonstrate how bifacial PV systems can bring a performance gain all around the globe, resolving a certain misbelief that they may only form a niche market restricted to specific locations or installations. Global predictions, based on irradiance, indicate bifacial gains in the order of 50% of the natural albedo for equator-facing systems with optimized tilt angle. In locations with low clearness index, the bifacial gain can even be higher. At system level the bifacial gain will be reduced by 20% to 50% relative to a free-standing panel, due to increased self-shading and to limitation of the diffuse irradiance on the rear by adjacent sheds. Even though the rear side irradiance of a bifacial module is inherently inhomogeneous, due to self-shading and external mounting structures, our simulations have shown that the RSD of the total irradiance does not exceed 5%, even at very high albedo, and will usually be much smaller. The simulation methods applied in this chapter and their ongoing integration into commercially available software tools, like PVsyst, will give system designers and installers more visibility on the configuration layout of a bifacial PV plant at their specific location, the associated bifacial gain and the effect on their return on investment.

14 SOLAR ENERGY↗
DOE OSTI2023

Disturbed, diffuse, or just missing? A global study of the H I content of Hickson compact groups

Hickson compact groups (HCGs) are dense configurations of four to ten galaxies, whose H I morphology appears to follow an evolutionary sequence of three phases, with gas initially confined to galaxies, then significant amounts spread throughout the intra-group medium, and finally with almost no gas remaining in the galaxies themselves. It has also been suggested that several groups may harbour a diffuse H I component that is resolved out by interferometric observations. The H I deficiency of HCGs is expected to increase as the H I morphological phase progresses along the evolutionary sequence. If this is the case, H I deficiency would be a rough proxy for the age and evolutionary state of a HCG. We aim to test this hypothesis for the first time using a large sample of HCGs and to investigate the evidence for diffuse H I in HCGs. We performed a uniform reduction of all publicly available VLA H I observations (38 HCGs) with a purpose-built pipeline that also maximises the reproducibility of this study. The resulting H I data cubes were then analysed with the latest software tools to perform a manual separation of emission features into those belonging to galaxies and those extending into the intra-group medium. We thereby classified the H I morphological phase of each group as well as quantified their H I deficiency compared to galaxies in isolation. We find little evidence that H I deficiency can be used as a proxy for the evolutionary phase of a compact group in either of the first two phases, with the distribution of H I deficiency being consistent in both. However, for the final phase, the distribution clearly shifts to high H I deficiencies, with more than 90% of the expected H I content typically missing. Across all HCGs studied, we identify a few cases where there is strong evidence for a diffuse gas component in the intra-group medium, which might be detectable with improved observations. We also classify a new sub-phase where groups contain a lone H I -bearing galaxy, but are otherwise devoid of gas. The new morphological phase we have identified is likely the result of an evolved, gas-poor group acquiring a new, gas-rich member. The large spread of H I deficiencies in the first two morphological phases suggests that there is a broad range of initial H I content in HCGs, which is perhaps influenced by large-scale environment, and that the timescale for morphological changes is, in general, considerably shorter than the timescale for the destruction or consumption of neutral gas in these systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Overview of the OECD-NEA Working Party on International Nuclear Data Evaluation Cooperation (WPEC)

The OECD Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Cooperation (WPEC) was established in 1989 to facilitate collaboration in nuclear data activities. Over its thirty year history, different Subgroups have been created to address topics in nearly every aspect of nuclear data, including: experimental measurements, evaluation, validation, model development, quality assurance of databases and the development of software tools. WPEC has recently completed activities on fission yield evaluation, the general nuclear database structure (GNDS) to replace the ENDF-6 format, methods to provide feedback to evaluation, studies of specific capture cross sections, new methods in thermal scattering kernel evaluation and the Collaborative International Evaluated Library Organisation (CIELO) Pilot Project. Ongoing activities in GNDS application programming interface (API) development, methods for covariance evaluation and quality assurance in nuclear data validation using the International Criticality Safety Benchmark Evaluation Project (ICSBEP) database are complemented by the work of two Expert Groups that oversee the High-Priority Request List (HPRL) for Nuclear Data and the continuous development of the GNDS. New activities on the use of integral experiments for nuclear data validation and adjustment, as well as the use of the Shielding Integral Benchmark Archive and Database (SINBAD) for validation have begun and will be coordinated alongside future Subgroups. After three decades we will review the status of WPEC, how it integrates other collections and activities organised by the NEA and how it dovetails with the initiatives of the IAEA and other bodies to effectively coordinate international activities in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Towards High-Performance AI4NP Applications on Modern GPU Platforms

The evolution of modern heterogeneous accelerators, such as GPUs, has significantly advanced the landscape of artificial intelligence (AI). There is a notable surge to adopt AI within the nuclear physics domain (AI4NP). While most AI4NP studies focus on feasibility analysis, our attention is directed towards evaluating their performance on contemporary GPUs that integrate tensor cores. We first benchmark the throughput of hyperparameterized multi-layer perceptron (MLP) models. We then examine the performance of an AI4NP application: Hydra. We assess the performance gain and accuracy loss caused by the tensor cores for low-precision floating-point operations. Our experiments encompass the PyTorch and TensorFlow Keras frameworks on NVIDIA’s T4 and A100 GPUs. We explore the behavior of different GPU hardware platforms and AI software tools. This study can be a valuable resource for guiding the performance optimization of larger-scale deployments of AI4NP applications.

Mei, Xinxin↗
DOE OSTI2015

Crystallographic analysis of the implanted TiNi monocrystal containing misoriented localized shear mesobands in its near-surface layer [001]{sub B2}

The study was carried on for the implanted single TiNi crystal containing misoriented localized shear mesobands in its near-surface layer [001] B2. Due to the response of material to the Si ion implantation treatment of the single TiNi crystal, deformation mesobands would form in its near-surface layer. Specially designed software tools were employed for the treatment of experimental data obtained from X-ray and electron diffraction patterns. The 3D crystallographic orientations were calculated for the localized shear regions, which were displaced relative to one another and with respect to the original monocrystal orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantum transport modelling of silicon nanobeams using heterogeneous computing scheme

We report the development of a powerful method for quantum transport calculations of nanowire/nanobeam structures with large cross sectional area. Our approach to quantum transport is based on Green's functions and tight-binding potentials. A linear algebraic formulation allows us to harness the massively parallel nature of Graphics Processing Units (GPUs) and our implementation is based on a heterogeneous parallel computing scheme with traditional processors and GPUs working together. Using our software tool, the electronic and quantum transport properties of silicon nanobeams with a realistic cross sectional area of ∼22.7 nm{sup 2} and a length of ∼81.5 nm—comprising 105 000 Si atoms and 24 000 passivating H atoms in the scattering region—are investigated. The method also allows us to perform significant averaging over impurity configurations—all possible configurations were considered in the case of single impurities. Finally, the effect of the position and number of vacancy defects on the transport properties was considered. It is found that the configurations with the vacancies lying closer to the local density of states (LDOS) maxima have lower transmission functions than the configurations with the vacancies located at LDOS minima or far away from LDOS maxima, suggesting both a qualitative method to tune or estimate optimal impurity configurations as well as a physical picture that accounts for device variability. Finally, we provide performance benchmarks for structures as large as ∼42.5 nm{sup 2} cross section and ∼81.5 nm length.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Physical optics simulations with PHASE for SwissFEL beamlines

PHASE is a software tool for physical optics simulation based on the stationary phase approximation method. The code is under continuous development since about 20 years and has been used for instance for fundamental studies and ray tracing of various beamlines at the Swiss Light Source. Along with the planning for SwissFEL a new hard X-ray free electron laser under construction, new features have been added to permit practical performance predictions including diffraction effects which emerge with the fully coherent source. We present the application of the package on the example of the ARAMIS 1 beamline at SwissFEL. The X-ray pulse calculated with GENESIS and given as an electrical field distribution has been propagated through the beamline to the sample position. We demonstrate the new features of PHASE like the treatment of measured figure errors, apertures and coatings of the mirrors and the application of Fourier optics propagators for free space propagation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Optical properties of InAsBi and optimal designs of lattice-matched and strain-balanced III-V semiconductor superlattices

The optical properties of bulk InAs{sub 0.936}Bi{sub 0.064} grown by molecular beam epitaxy on a (100)-oriented GaSb substrate are measured using spectroscopic ellipsometry. The index of refraction and absorption coefficient are measured over photon energies ranging from 44 meV to 4.4 eV and are used to identify the room temperature bandgap energy of bulk InAs{sub 0.936}Bi{sub 0.064} as 60.6 meV. The bandgap of InAsBi is expressed as a function of Bi mole fraction using the band anticrossing model and a characteristic coupling strength of 1.529 eV between the Bi impurity state and the InAs valence band. These results are programmed into a software tool that calculates the miniband structure of semiconductor superlattices and identifies optimal designs in terms of maximizing the electron-hole wavefunction overlap as a function of transition energy. These functionalities are demonstrated by mapping the design spaces of lattice-matched GaSb/InAs{sub 0.911}Sb{sub 0.089} and GaSb/InAs{sub 0.932}Bi{sub 0.068} and strain-balanced InAs/InAsSb, InAs/GaInSb, and InAs/InAsBi superlattices on GaSb. The absorption properties of each of these material systems are directly compared by relating the wavefunction overlap square to the absorption coefficient of each optimized design. Optimal design criteria are provided for key detector wavelengths for each superlattice system. The optimal design mid-wave infrared InAs/InAsSb superlattice is grown using molecular beam epitaxy, and its optical properties are evaluated using spectroscopic ellipsometry and photoluminescence spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Data mining for better material synthesis: The case of pulsed laser deposition of complex oxides

The pursuit of more advanced electronics, and finding solutions to energy needs often hinges upon the discovery and optimization of new functional materials. However, the discovery rate of these materials is alarmingly low. Much of the information that could drive this rate higher is scattered across tens of thousands of papers in the extant literature published over several decades but is not in an indexed form, and cannot be used in entirety without substantial effort. Many of these limitations can be circumvented if the experimentalist has access to systematized collections of prior experimental procedures and results. Here, we investigate the property-processing relationship during growth of oxide films by pulsed laser deposition. To do so, we develop an enabling software tool to (1) mine the literature of relevant papers for synthesis parameters and functional properties of previously studied materials, (2) enhance the accuracy of this mining through crowd sourcing approaches, (3) create a searchable repository that will be a community-wide resource enabling material scientists to leverage this information, and (4) provide through the Jupyter notebook platform, simple machine-learning-based analysis to learn the complex interactions between growth parameters and functional properties. Here, the results allow visualization of growth windows, trends and outliers, which can serve as a template for analyzing the distribution of growth conditions, provide starting points for related compounds and act as a feedback for first-principles calculations. Such tools will comprise an integral part of the materials design schema in the coming decade.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Infrared imaging systems for wall protection in the W7-X stellarator (invited)

Here, Wendelstein 7-X aims at quasi-steady state operation with up to 10 MW of heating power for 30 min. Power exhaust will be handled predominantly via 10 actively water cooled CFC (carbon-fiber-reinforced carbon) based divertor units designed to withstand power loads of 10 MW/m 2 locally in steady state. If local loads exceed this value, a risk of local delamination of the CFC and failure of entire divertor modules arises. Infrared endoscopes to monitor all main plasma facing components are being prepared, and near real time software tools are under development to identify areas of excessive temperature rise, to distinguish them from non-critical events, and to trigger alarms. Tests with different cameras were made in the recent campaign. Long pulse operation enforces additional diagnostic design constraints: for example, the optics need to be thermally decoupled from the endoscope housing. In the upcoming experimental campaign, a graphite scraper element, in front of the island divertor throat, will be tested as a possible means to protect the divertor pumping gap edges during the transient discharge evolution.

47 OTHER INSTRUMENTATION↗