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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Design and evaluation of a cyber‐physical testbed for improving attack resilience of power systems

Abstract A power system is a complex cyber‐physical system whose security is critical to its function. A major challenge is to model, analyse and visualise the communication backbone of the power systems concerning cyber threats. To achieve this, the design and evaluation of a cyber‐physical power system (CPPS) testbed called Resilient Energy Systems Lab (RESLab) are presented to capture realistic cyber, physical, and protection system features. RESLab is architected to be a fundamental platform for studying and improving the resilience of complex CPPS to cyber threats. The cyber network is emulated using Common Open Research Emulator (CORE), which acts as a gateway for the physical and protection devices to communicate. The physical grid is simulated in the dynamic time frame using Power World Dynamic Studio (PWDS). The protection components are modelled with both PWDS and physical devices including the SEL Real‐Time Automation Controller (RTAC). Distributed Network Protocol 3 (DNP3) is used to monitor and control the grid. Then, the design is exemplified and the tools are validated. This work presents four case studies on cyberattack and defence using RESLab, where we demonstrate false data and command injection using Man‐in‐the‐Middle and Denial of Service attacks and validate them on a large‐scale synthetic electric grid.

Sahu, Abhijeet↗
DOE OSTI2024

Extending Rucio with modern cloud storage support

Rucio is a software framework designed to facilitate scientific collaborations in efficiently organising, managing, and accessing extensive volumes of data through customizable policies. The framework enables data distribution across globally distributed locations and heterogeneous data centres, integrating various storage and network technologies into a unified federated entity. Rucio offers advanced features like distributed data recovery and adaptive replication, and it exhibits high scalability, modularity, and extensibility. Originally developed to meet the requirements of the high-energy physics experiment ATLAS, Rucio has been continuously expanded to support LHC experiments and diverse scientific communities. Recent R&D projects within these communities have evaluated the integration of both private and commercially-provided cloud storage systems, leading to the development of additional functionalities for seamless integration within Rucio. Furthermore, the underlying systems, FTS and GFAL/Davix, have been extended to cater to specific use cases. This contribution focuses on the technical aspects of this work, particularly the challenges encountered in building a generic interface for self-hosted cloud storage, such as MinIO or CEPH S3 Gateway, and established providers like Google Cloud Storage and Amazon Simple Storage Service. Additionally, the integration of decentralised clouds like SEAL is explored. Key aspects, including authentication and authorisation, direct and remote access, throughput and cost estimation, are highlighted, along with shared experiences in daily operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

HEPCloud Operations at Fermilab—The First Five Years

The HEPCloud Facility at Fermilab has now been in production operation for five years. This facility is a unified provisioning gateway to US high performance computing centers, including NERSC, OLCF, and ALCF, other large supercomputers run by the NSF, and commercial clouds. HEPCloud delivers hundreds of millions of core-hours yearly for CMS. HEPCloud also serves other Fermilab experiments including DUNE, Mu2e, Muon g-2, and NOvA. In this paper we present the practical considerations of operating a distributed facility such as HEPCloud. We also mention some of the interesting research and development that HEPCloud has been used for including GPU-based machine learning inference servers, and tests of Quantum Computing.

Timm, Steven [Fermilab]↗
DOE OSTI2014

Realization of highly crystallographic three-dimensional nanosheets by a stress-induced oriented-diffusion method

Morphologically controlled nanostructures have been increasingly important because of their strongly shape dependent physical and chemical properties. Formation of nanoscale silicon based structures that employ high levels of strain, intentional, and unintentional twins or grain boundaries can be dramatically different from the commonly conceived bulk processes. We report, realization of highly crystallographic 3D nanosheets with unique morphology and ultra-thin thickness by a stress-induced oriented-diffusion method, based on plasma processing of metal layer deposited on Si substrate and its post deep reactive ion etching. Annealing in plasma ambient creates rod-like metal alloy precursors which induce stress at its interface with Si substrate due to the mismatch of lattice constants. This stress opens facilitated gateways for orientated-diffusion of metal atoms in 〈110〉 directions and leads to formation of NSs (nanosheets) with [111] crystalline essence. Nanosheets are mainly triangular, hexagonal, or pseudo hexagonal in shape and their thicknesses are well controlled from several to tens of nanometers. The structural and morphological evolution of features were investigated in detail using transmission electron microscope, atomic force microscope, scanning electron microscope and possible mechanism is proposed to explain the formation of the thermodynamically unfavorable morphology of nanosheets. Significant photoemission capability of NSs was also demonstrated by photoluminescence spectroscopy.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO{sub 2}: The effect of donor fluorination on strong collision energy transfer

Collisional energy transfer between vibrational ground state CO{sub 2} and highly vibrationally excited monofluorobenzene (MFB) was studied using narrow bandwidth (0.0003 cm{sup −1}) IR diode laser absorption spectroscopy. Highly vibrationally excited MFB with E′ = ∼41 000 cm{sup −1} was prepared by 248 nm UV excitation followed by rapid radiationless internal conversion to the electronic ground state (S{sub 1}→S{sub 0}*). The amount of vibrational energy transferred from hot MFB into rotations and translations of CO{sub 2} via collisions was measured by probing the scattered CO{sub 2} using the IR diode laser. The absolute state specific energy transfer rate constants and scattering probabilities for single collisions between hot MFB and CO{sub 2} were measured and used to determine the energy transfer probability distribution function, P(E,E′), in the large ΔE region. P(E,E′) was then fit to a bi-exponential function and extrapolated to the low ΔE region. P(E,E′) and the biexponential fit data were used to determine the partitioning between weak and strong collisions as well as investigate molecular properties responsible for large collisional energy transfer events. Fermi's Golden rule was used to model the shape of P(E,E′) and identify which donor vibrational motions are primarily responsible for energy transfer. In general, the results suggest that low-frequency MFB vibrational modes are primarily responsible for strong collisions, and govern the shape and magnitude of P(E,E′). Where deviations from this general trend occur, vibrational modes with large negative anharmonicity constants are more efficient energy gateways than modes with similar frequency, while vibrational modes with large positive anharmonicity constants are less efficient at energy transfer than modes of similar frequency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Perturbation-facilitated detection of the first quintet-quintet band in C{sub 2}

The first high-spin transition in C{sub 2} (1 {sup 5}Π{sub u} − 1 {sup 5}Π{sub g}) is observed by perturbation-facilitated optical-optical double resonance spectroscopy. The experiment is performed by applying unfolded two-color resonant four-wave mixing. C{sub 2} radicals in the initial a {sup 3}Π{sub u}, v = 5 state are produced by using a discharge source in a molecular beam environment. The final quintet state is excited via intermediate “gateway” states exhibiting both substantial triplet and quintet character due to a perturbation between the 1 {sup 5}Π{sub g}, v = 0 and the d {sup 3}Π{sub g}, v = 6 states. Fifty seven rotational transitions in the P, Q, and R branches of all spin sub-states are measured and yield accurate molecular constants of the newly found upper level 1 {sup 5}Π{sub u}. In addition, satellite transitions (ΔJ ≠ ΔN) are observed and allow an accurate determination of the spin-orbit constant. The results are compared with high-level ab initio computations at the multi-reference configuration interaction level of theory. The high-lying quintet state is found to be predissociative and displays a shallow potential that accommodates three vibrational levels only.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A projection-free method for representing plane-wave DFT results in an atom-centered basis

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strict orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Neutron imaging with the short-pulse laser driven neutron source at the TRIDENT Laser Facility

Emerging approaches to short-pulse laser-driven neutron production offer a possible gateway to compact, low cost, and intense broad spectrum sources for a wide variety of applications. They are based on energetic ions, driven by an intense short-pulse laser, interacting with a converter material to produce neutrons via breakup and nuclear reactions. Recent experiments performed with the high-contrast laser at the Trident laser facility of Los Alamos National Laboratory have demonstrated a laser-driven ion acceleration mechanism operating in the regime of relativistic transparency, featuring a volumetric laser-plasma interaction. This mechanism is distinct from previously studied ones that accelerate ions at the laser-target surface. The Trident experiments produced an intense beam of deuterons with an energy distribution extending above 100 MeV. This deuteron beam, when directed at a beryllium converter, produces a forward-directed neutron beam with ~5x10 9 n/sr, in a single laser shot, primarily due to deuteron breakup. The neutron beam has a pulse duration on the order of a few nanoseconds with an energy distribution extending from a few hundreds of keV to almost 80 MeV. For the experiments on neutron-source spot-size measurements, our gated neutron imager was setup to select neutrons in the energy range of 2.5 to 35 MeV. The spot size of neutron emission at the converter was measured by two different imaging techniques, using a knife-edge and a penumbral aperture, in two different experimental campaigns. The neutron-source spot size is measured ~1 mm for both experiments. The measurements and analysis reported here give a spatial characterization for this type of neutron source for the first time. In addition, the forward modeling performed provides an empirical estimate of the spatial characteristics of the deuteron ion-beam. Finally, these experimental observations, taken together, provide essential yet unique data to benchmark and verify theoretical work into the basic acceleration mechanism, which remains an ongoing challenge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Intersubband transitions in nonpolar and semipolar III-nitrides: Materials, devices, and applications

In the last two decades, the third-generation wide bandgap semiconductor III-nitrides have revolutionized a myriad of electronic and photonic devices and applications, including power electronics, extreme-environment electronics, RF amplifiers, and optoelectronics such as light-emitting diodes and laser diodes. Recently, III-nitride heterostructures (e.g., AlGaN/GaN) based intersubband transition (ISBT) has garnered considerable research interest for infrared (IR), terahertz (THz), and ultrafast optoelectronics (e.g., photodetectors and quantum cascade lasers) due to its large conduction band offset, large optical phonon energy, and promising room-temperature operation. This paper presents a comprehensive review on the recent progress and challenges of III-nitrides based ISBT from the perspectives of materials, structures, devices, and applications, with a focus on nonpolar and semipolar III-nitrides. Various device structures have been demonstrated for III-nitrides based ISBT, including quantum wells, dots, and wires, among which AlGaN/GaN quantum wells are the most widely used. The effects of device parameters, crystal orientations, and doping on the ISBT properties of AlGaN/GaN quantum wells are discussed. Although the room-temperature operation is still elusive, theoretical and experimental studies show that nonpolar and semipolar III-nitrides based ISBT exhibits tunable ISBT wavelength from far-IR to THz spectral range with higher efficiency compared with polar c-plane ISBT. This review can serve as a gateway to and an important reference for the recent progress and challenges of III-nitrides based ISBT and its potential applications in sensing, communication, ultrafast optoelectronics, and integrated photonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. Here, we illustrate PigmentHunter’s capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna–Matthews–Olson protein, and ring deformation in photosystems I and II.

14 SOLAR ENERGY↗
DOE OSTI2017

Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation

Significance The formation of benzene and its cation constitutes a likely gateway to polycyclic aromatic hydrocarbons, which are the bridge to larger carbonaceous material such as soot in combustion processes and interstellar dust. Our paper reports computational and experimental results that address the long-standing puzzle of how ion–molecule reactions involving small unsaturated organics, such as acetylene, which is widespread in the interstellar medium, can lead to benzene cation. We present insights into the facile way in which C 6 H 6 + products, including benzene cation, can be accessed after ionization of cold isolated neutral clusters, and show that there is a catalytic role for what are nominally spectator acetylene molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

CyberGIS software: a synthetic review and integration roadmap

CyberGIS defined as cyberinfrastructure-based geographic information systems (GIS) has emerged as a new generation of GIS representing an important research direction for both cyberinfrastructure and geographic information science. This study introduces a 5-year effort funded by the US National Science Foundation to advance the science and applications of CyberGIS, particularly for enabling the analysis of big spatial data, computationally intensive spatial analysis and modeling (SAM), and collaborative geospatial problem-solving and decision-making, simultaneously conducted by a large number of users. Several fundamental research questions are raised and addressed while a set of CyberGIS challenges and opportunities are identified from scientific perspectives. The study reviews several key CyberGIS software tools that are used to elucidate a vision and roadmap for CyberGIS software research. The roadmap focuses on software integration and synthesis of cyberinfrastructure, GIS, and SAM by defining several key integration dimensions and strategies. CyberGIS, based on this holistic integration roadmap, exhibits the following key characteristics: high-performance and scalable, open and distributed, collaborative, service-oriented, user-centric, and community-driven. As a major result of the roadmap, two key CyberGIS modalities gateway and toolkit combined with a community-driven and participatory approach have laid a solid foundation to achieve scientific breakthroughs across many geospatial communities that would be otherwise impossible.

CyberGIS↗
DOE OSTI2013

Watchers of the multiverse

An unresolved question in inflationary cosmology is the assignment of probabilities to different types of events that can occur in the eternally inflating multiverse. We explore the possibility that the resolution of this ''measure problem'' may rely on non-standard dynamics in regions of high curvature. In particular, ''big crunch'' singularities at the future boundary of bubbles with negative vacuum energy density may lead to bounces, where contraction is replaced by inflationary expansion driven by different vacua in the landscape. Similarly, singularities inside of black holes might be gateways to other inflating vacua. This would drastically affect the global structure of the inflating multiverse. We consider a measure based on a probe geodesic which undergoes an infinite number of passages through crunches. This can be thought of as the world-line of an eternal ''watcher{sup ,} collecting data in an orderly fashion. We compare this to previous approaches to the measure problem. The watcher's measure is independent of initial conditions and does not suffer from ambiguities associated with the choice of a cut-off surface. Another potential benefit from passing through crunches is that the observations collected by the watcher may easily depart from ergodicity, in very generic landscapes. This may significantly alleviate the problem of Boltzmann Brain dominance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

CMS readiness for multi-core workload scheduling

In the present run of the LHC, CMS data reconstruction and simulation algorithms benefit greatly from being executed as multiple threads running on several processor cores. The complexity of the Run 2 events requires parallelization of the code to reduce the memory-per- core footprint constraining serial execution programs, thus optimizing the exploitation of present multi-core processor architectures. The allocation of computing resources for multi-core tasks, however, becomes a complex problem in itself. The CMS workload submission infrastructure employs multi-slot partitionable pilots, built on HTCondor and GlideinWMS native features, to enable scheduling of single and multi-core jobs simultaneously. This provides a solution for the scheduling problem in a uniform way across grid sites running a diversity of gateways to compute resources and batch system technologies. This paper presents this strategy and the tools on which it has been implemented. The experience of managing multi-core resources at the Tier-0 and Tier-1 sites during 2015, along with the deployment phase to Tier-2 sites during early 2016 is reported. The process of performance monitoring and optimization to achieve efficient and flexible use of the resources is also described.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

FELIX: a PCIe based high-throughput approach for interfacing front-end and trigger electronics in the ATLAS Upgrade framework

The ATLAS Phase-I upgrade (2019) requires a Trigger and Data Acquisition (TDAQ) system able to trigger and record data from up to three times the nominal LHC instantaneous luminosity. Furthermore, the Front-End LInk eXchange (FELIX) system provides an infrastructure to achieve this in a scalable, detector agnostic and easily upgradeable way. It is a PC-based gateway, interfacing custom radiation tolerant optical links from front-end electronics, via PCIe Gen3 cards, to a commodity switched Ethernet or InfiniBand network. FELIX enables reducing custom electronics in favour of software running on commercial servers. Here, the FELIX system, the design of the PCIe prototype card and the integration test results are presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Development of FELIX based readout system for HV-CMOS sensor testbeam

The High Voltage CMOS (HV-CMOS) sensors are extensively investigated by the ATLAS collaboration for the High-Luminosity LHC (HL-LHC) upgrade of the Inner Tracker (ITk) detector. The HV-CMOS technology is a commercial integrated circuit process with the advantages of monolithic readout and fast charge collection. A front-end test platform of CaRIBOu (Control and Readout Itk BOard) and a testbeam Telescope based on the ATLAS IBL (Insertable B-Layer) silicon pixel modules, have been developed for the HV-CMOS sensor study and characterization in testbeam experiments. The Front-End LInk eXchange (FELIX) system is a newapproach to function as the gateway between detector front-end electronics and the commodity switched network in the ATLAS upgrade. A FELIX based readout system has been developed for both the CaRIBOu and the testbeam Telescope. It has been deployed successfully in the testbeam at theCERNSPS H8 beamline in August 2017. The test results show that the readout system is capable of sensor calibration and readout of a high-density pixel detector with high trigger rate in testbeam experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

2023 Roadmap on molecular modelling of electrochemical energy materials

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO 2 reduction reaction, and fuel cell applications.

25 ENERGY STORAGE↗