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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Betatron Radiation from a Beam Driven Plasma Source

Photons produced by the betatron oscillation of electrons in a beam-driven plasma wake provide a uniquely intense and high-energy source of hard X-rays and gamma rays. This betatron radiation is interesting not only for its high intensity and spectral characteristics, but also because it can be used as a diagnostic for beam matching into the plasma, which is critical for maximizing the energy extraction efficiency of a plasma accelerator stage. At SLAC, gamma ray detection devices have been installed at the dump area of the FACET beamline where the betatron radiation from the plasma source used in the E200 plasma wakefield acceleration experiment may be observed. The ultra-dense, high-energy beam at FACET (2 x 10{sup 10} electrons, 20 x 20 {micro}m{sup 2} spot, 20-100 {micro}m length, 20 GeV energy) when sent into a plasma source with a nominal density of {approx} 1 x 10{sup 17} cm{sup -3} will generate synchrotron-like spectra with critical energies well into the tens of MeV. The intensity of the radiation can be increased by introducing a radial offset to the centroid of the witness bunch, which may be achieved at FACET through the use of a transverse deflecting RF cavity. The E200 gamma ray detector has two main components: a 30 x 35 cm{sup 2} phosphorescent screen for observing the transverse extent of the radiation, and a sampling electromagnetic calorimeter outfitted with photodiodes for measuring the on-axis spectrum. To estimate the spectrum, the observed intensity patterns across the calorimeter are fit with a Gaussian-integrated synchrotron spectrum and compared to simulations. Results and observations from the first FACET user run (April-June 2012) are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Accelerator Technologies and Science: Progress and Outlook

For over half a century, high-energy particle accelerators play a key role and shape modern nuclear and particle physics, they are also the instruments at the forefront of research for material science and biology. The physics needs continuously push us to invent novel ways to increase energy and improve the performance of accelerators, reduce their cost and make them more power-efficient. Here we briefly overview the most notable accelerator facilities which recently became operational and are now employed for research in nuclear physics, basic energy sciences, neutrinos, high energy particle frontier. We also present upcoming and planned future facilities and outline their main goals, challenges, and required R&D. Focus will be given to the core accelerator technologies such as magnets, RF acceleration, and targets as we as leading beam physics developments such as beam cooling, colliding beams and plasma acceleration.

Shiltsev, Vladimir D.↗
DOE OSTI2017

Photocatalytic fuel production

The conversion of carbon dioxide and water to fuel in artificial systems requires efficient coupling of light absorbers and catalysts, and assembly of the components into hierarchical structures to close the photocatalytic cycle. Recent breakthroughs in the embodiment of molecular photoactive components in ultrathin oxide layers, and the introduction of new materials approaches for interfacial charge transfer have led to substantially improved coupling of chromophores and catalysts. Finally, these advances are accelerating the exploration of novel architectures for reducing CO 2 by H 2 O in scalable, single integrated photosystems to reach the high power efficiencies recently demonstrated with photovoltaic-assisted approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Microstructure Evolution in Ion-Irradiated Oxidized Zircaloy-4 Studied with Synchrotron Radiation Microdiffraction and Transmission Electron Microscopy

The corrosion process (oxidation and hydriding) of zirconium alloy fuel cladding is one of the limiting factors on fuel rod lifetime, particularly for Zircaloy-4. The corrosion rate of this alloy shows indeed a great acceleration at high burnup in light water reactors (LWRs). Understanding the corrosion behavior under irradiation for this alloy is an important technological issue for the safety and efficiency of LWRs. In particular, understanding the effect of irradiation on the metal and oxide layers is a key parameter in the study of corrosion behavior of zirconium alloys. In this study, Zircaloy-4 samples underwent helium and proton ion irradiation up to 0.3 dpa, forming a uniform defect distribution up to 1 pm deep. Both as-received and precorroded samples were irradiated to compare the effect of metal irradiation to that of oxide layer irradiation. After irradiation, samples were corroded to study the impact of irradiation defects in the metal and in preexisting oxide layers on the formation of new oxide layers. Synchrotron X-ray microdiffraction and microfluorescence were used to follow the evolution of oxide crystallographic phases, texture, and stoichiometry both in the metal and in the oxide. In particular, the tetragonal oxide phase fraction, which has been known to play an important role in corrosion behavior, was mapped in both unirradiated and irradiated metals at the submicron scale and appeared to be significantly affected by irradiation. These observations, complemented with electron microscopy analyses on samples in carefully chosen areas of interest, were combined to fully characterize changes caused by irradiation in metal and oxide phases of both alloys.

ion-irradiation↗
NASA NTRSDate not supplied

Accelerating SNP Development with Radiation Source Approximations for Far-Field Environment Modeling

The successful development and deployment of space nuclear power and propulsion technology requires a high-fidelity, efficient means of modeling ex-core radiation fields. Monte Carlo particle transport codes provide enable the highest level of fidelity in radiation field modeling but are inefficient for modeling ex-core radiation without modification. This paper details the development of an approach to ex-core radiation field modeling that maintains the fidelity of a Monte Carlo transport approach without sacrificing computational efficiency. This approach is based on recent improvements to an existing Monte Carlo transport acceleration technique known as surface source banking. As the transport of many particles is required to ensure adequate uncertainty in far field transport, analytical reconstruction techniques are employed to represent surface source banks as sampleable series of distributions in particle phase from which an arbitrarily large number of particles can be generated and simulated. All steps of this approach are incorporated into an AMA model to test both the underlying mathematics of the analytical source reconstruction process, as well as the relevance of the technique as a whole towards SNP applications. These tests demonstrated that this approach is capable of accelerating far-field radiation modeling in SNP-relevant scenarios by factors of at least nine over purely eigenvalue-based scenarios without significantly sacrificing simulation accuracy.

Surface Source Banking↗
DOE OSTI2024

Emergent Properties from Three-Dimensional Assemblies of (Nano)particles in Confined Spaces

The assembly of (nano)particles into compact hierarchical structures yields emergent properties not found in the individual constituents. The formation of these structures relies on a profound knowledge of the nanoscale interactions between (nano)particles, which are often designed by researchers aided by computational studies. These interactions have an effect when the (nano)particles are brought into close proximity, yet relying only on diffusion to reach these closer distances may be inefficient. Recently, physical confinement has emerged as an efficient methodology to increase the volume fraction of (nano)particles, rapidly accelerating the time scale of assembly. Specifically, the high surface area of droplets of one immiscible fluid into another facilitates the controlled removal of the dispersed phase, resulting in spherical, often ordered, (nano)particle assemblies. In this review, we discuss the design strategies, computational approaches, and assembly methods for (nano)particles in confined spaces and the emergent properties therein, such as trigger-directed assembly, lasing behavior, and structural photonic color. Finally, we provide a brief outlook on the current challenges, both experimental and computational, and farther afield application possibilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H 2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents a good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites

Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their individual components. Combining dissimilar materials offers exciting opportunities to create a wide variety of functional heterostructures. However, assessing structural compatibility–the main prerequisite for epitaxial growth–is challenging when pairing complex materials with different lattice parameters and crystal structures. This complicates both the selection of target heterostructures for synthesis and the assignment of interface models when new heterostructures are obtained. Here, we demonstrate Ogre as a powerful tool to accelerate the design and characterization of colloidal heterostructures. To this end, we implemented developments tailored for the high-efficiency prediction of epitaxial interfaces between ionic/polar materials, which encompass most colloidal semiconductors. These include the use of pre-screening candidate models based on charge balance at the interface and the use of a classical potential for fast energy evaluations, with parameters automatically calculated based on the input bulk structures. These developments are validated for perovskite-based CsPbBr 3 /Pb 4 S 3 Br 2 heterostructures, where Ogre produces interface models in excellent agreement with density functional theory and experiments. Furthermore, we use Ogre to rationalize the templating effect of CsPbCl 3 on the growth of lead sulfochlorides, where perovskite seeds induce the formation of Pb 4 S 3 Cl 2 rather than Pb 3 S 2 Cl 2 due to better epitaxial compatibility. Finally, combining Ogre simulations with experimental data enables us to unravel the structure and composition of the hitherto unsolved CsPbBr 3 /Bi x Pb y S z interface, and to assign a structure to several other reported metal halide- and oxide-based interfaces. The Ogre package is available on GitHub or via the OgreInterface desktop application, available for Windows, Linux, and Mac.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Computational prediction of new auxetic materials

Auxetics comprise a rare family of materials that manifest negative Poisson’s ratio, which causes an expansion instead of contraction under tension. Most known homogeneously auxetic materials are porous foams or artificial macrostructures and there are few examples of inorganic materials that exhibit this behavior as polycrystalline solids. It is now possible to accelerate the discovery of materials with target properties, such as auxetics, using high-throughput computations, open databases, and efficient search algorithms. Candidates exhibiting features correlating with auxetic behavior were chosen from the set of more than 67 000 materials in the Materials Project database. Poisson’s ratios were derived from the calculated elastic tensor of each material in this reduced set of compounds. We report that this strategy results in the prediction of three previously unidentified homogeneously auxetic materials as well as a number of compounds with a near-zero homogeneous Poisson’s ratio, which are here denoted “anepirretic materials”.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Strain-graded quantum dots with spectrally pure, stable and polarized emission

Structural deformation modifies the bandgap, exciton fine structure and phonon energy of semiconductors, providing an additional knob to control their optical properties. The impact can be exploited in colloidal semiconductor quantum dots (QDs), wherein structural stresses can be imposed in three dimensions while defect formation is suppressed by controlling surface growth kinetics. Yet, the control over the structural deformation of QDs free from optically active defects has not been reached. Here, we demonstrate strain-graded CdSe-ZnSe core-shell QDs with compositionally abrupt interface by the coherent pseudomorphic heteroepitaxy. Resulting QDs tolerate mutual elastic deformation of varying magnitudes at the interface with high structural fidelity, allowing for spectrally stable and pure emission of photons at accelerated rates with near unity luminescence efficiency. We capitalize on the asymmetric strain effect together with the quantum confinement effect to expand emission envelope of QDs spanning the entire visible region and exemplify their use in photonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2018

Improved Ion Resistance for III-V Photocathodes in High Current Guns

GaAs negative electron affinity photocathodes have been used in many applications as efficient electron emitters due to their high quantum efficiency. Cs and NF3 are widely used to activate GaAs, especially for polarized electron sources used in accelerators. However, GaAs photocathodes are sensitive to contaminants so they need to be operated in the very best vacuum environment. This limits the use of GaAs photocathodes in the current generation of accelerators employing rf guns, which generally have a more severe environment than dc guns. Mulhollan found that by adding Li to the Cs+NF 3 activation process, the immunity of GaAs photocathode from contaminants can be enhanced, but the role of Li was not well understood. In addition, Li and F interaction has been of general interest in many applications, such as the role LiF plays in the improved electron transfer from cathodes to organic light emitting diodes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Towards the first high-Q treatments for 800 MHz 5-cell elliptical cavities

High-efficiency, high-velocity, sub-GHz elliptical superconducting RF cavities are a critical enabling technology for multiple upcoming accelerator development projects such as for the Powerful Energy Recovery Linac for Experiments (PERLE), and for the Future Circular Collider s (FCC) Booster, and future realizations of its Collider ring. The ambitious quality factor and gradient requirements of these applications require strong SRF R&D programs aimed at developing and optimizing advanced surface processing techniques for 800 MHz cavities. We report the initiation of the 800 MHz R&D program at Fermilab, with the aim of developing high-performance cavities compatible with PERLE and FCC applications.

McGee, K.↗
DOE OSTI2025

National Energy Education Development Project (NEED Project) (CRADA Final Report)

The U.S. Department of Energy Building Technologies Office (BTO) funds student competitions that introduce students to careers in the building sciences and increase public awareness around high-performance buildings to support the goal of developing, demonstrating, and accelerating the adoption of cost-effective technologies, techniques, tools, and services that enable high-performing, energy-efficient and demand-flexible residential and commercial buildings in both the new and existing buildings markets. The U.S. Department of Energy Solar Decathlon® (DOE/SD) is a flagship, high-visibility international competition started in 2002 that advances the goals of BTO by introducing students to building science careers; educating students and the public about the latest technologies and materials in high-performance buildings; encouraging student-led projects and research centered around building science; and demonstrating to the public the comfort and savings of homes that combine energy-efficient construction, home systems, appliances and innovative design with onsite renewable energy production. SD is a collegiate competition, comprising 10 contests, that challenges student teams to design and build highly efficient and innovative buildings powered by renewable energy. The winners will be those teams that best blend architectural and engineering excellence with innovation, market potential, building efficiency, and smart energy production. Solar Decathlon is comprised of two Challenges – Design Challenge (annual) and Build Challenge (biennial). The National Renewable Energy Laboratory (NREL) provides competition management for Solar Decathlon. NREL and Participant establish this CRADA to enable the success of the overall Solar Decathlon program by managing sponsorship funds and creating a K12 education program. Participant is to act as an Education Partner to Solar Decathlon, which includes: 1) accepting and dispersing sponsorship funds for DOE/SD; and 2) providing K12 education program to support Solar Decathlon Competition Events in April each year.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1990

Flow field analysis for a class of waverider configurations

A package of computer codes for analysis of flow fields for waverider configurations is described. The package consists of a surface/volume grid generator and a finite-volume flow solver. The grid generator defines body geometries and computational grids by an algebraic homotopy procedure. The algebraic procedure is versatile in its application and can readily generate configurations in the class of blended wing-body geometries. This code has the ability to produce a wide variety of geometries in the given class with varying geometrical attributes. The flow solver employs a finite-volume formation and solves the explicit, Runge-Kutta integration technique. The method or flow simulation incorporates several techniques for acceleration of the convergence of the interaction process and an entropy corrected enthalpy damping procedure for efficient computation of high Mach number flows.

Moitra, Anutosh↗
NASA NTRS1993

Using parallel banded linear system solvers in generalized eigenvalue problems

Subspace iteration is a reliable and cost effective method for solving positive definite banded symmetric generalized eigenproblems, especially in the case of large scale problems. This paper discusses an algorithm that makes use of two parallel banded solvers in subspace iteration. A shift is introduced to decompose the banded linear systems into relatively independent subsystems and to accelerate the iterations. With this shift, an eigenproblem is mapped efficiently into the memories of a multiprocessor and a high speed-up is obtained for parallel implementations. An optimal shift is a shift that balances total computation and communication costs. Under certain conditions, we show how to estimate an optimal shift analytically using the decay rate for the inverse of a banded matrix, and how to improve this estimate. Computational results on iPSC/2 and iPSC/860 multiprocessors are presented.

Zhang, Hong↗
NASA NTRS1994

Using parallel banded linear system solvers in generalized eigenvalue problems

Subspace iteration is a reliable and cost effective method for solving positive definite banded symmetric generalized eigenproblems, especially in the case of large scale problems. This paper discusses an algorithm that makes use of two parallel banded solvers in subspace iteration. A shift is introduced to decompose the banded linear systems into relatively independent subsystems and to accelerate the iterations. With this shift, an eigenproblem is mapped efficiently into the memories of a multiprocessor and a high speedup is obtained for parallel implementations. An optimal shift is a shift that balances total computation and communication costs. Under certain conditions, we show how to estimate an optimal shift analytically using the decay rate for the inverse of a banded matrix, and how to improve this estimate. Computational results on iPSC/2 and iPSC/860 multiprocessors are presented.

DISTRIBUTED MEMORY MULTIPROCES↗
NASA NTRS2003

Silicon Detector System for Cross Section Measurements

In order to estimate the radiation shielding effectiveness of materials it is necessary to know cosmic ray particles are broken up as they pass though these materials. The breakup of cosmic ray particles is characterized by the nuclear fragmentation cross sections, i.e. an effective geometrical cross section assigned to each target nucleus that represents its apparent size for fragmenting the incident particle. The values of these cross sections depend on the details of nuclear physics and cannot be calculated from first principles owing to the many-body nature of the interactions. The only way to determine them is to measure them. Once a sufficient number of cross sections have been measured, the systematic nature of the interactions allows other cross-sections to be estimated. The number of cross sections that contribute to the estimation of shielding effectiveness is very large 10,000. Fortunately most make minor contributions. These can be estimated from nuclear systematics. Only those who's uncertainties make significant contributions to the error in the shielding effectiveness estimations need to be measured. In the past it has proven difficult to measure light fragment production cross sections from the interactions of heavy cosmic rays owing to the size of the detectors used. We have developed a highly pixilated silicon (Si) detector system that can individually identify these light fragments while making efficient use of costly accelerator time. This system is an outgrowth of detector technology developed under a CDDF and a Code S sponsored cosmic ray experiment.

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