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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

BeyondPlanck X. Bandpass and beam leakage corrections

We discuss the treatment of bandpass and beam leakage corrections in the Bayesian BeyondPlanck CMB analysis pipeline as applied to the Planck LFI measurements. As a preparatory step, we first apply three corrections to the nominal LFI bandpass profiles including removal of a known systematic effect in the ground measuring equipment at 61 GHz; smoothing of standing wave ripples; and edge regularization. The main net impact of these modifications is an overall shift in the 70 GHz bandpass of +0.6 GHz; we argue that any analysis of LFI data products, either from Planck or BeyondPlanck, should use these new bandpasses. In addition, we fit a single free bandpass parameter for each radiometer of the form Δ i = Δ 0 + $δ$ i , where Δ 0 represents an absolute frequency shift per frequency band and $δ$i is a relative shift per detector. The absolute correction is only fitted at 30 GHz with a full $\chi$ 2 -based likelihood, resulting in a correction of Δ 30 = 0.24 ± 0.03 GHz. The relative corrections are fitted using a spurious map approach, fundamentally similar to the method pioneered by the WMAP team, but without introducing many additional degrees of freedom. All bandpass parameters are sampled using a standard Metropolis sampler within the main BeyondPlanck Gibbs chain, and bandpass uncertainties are thus propagated to all other data products in the analysis. In total, we find that our bandpass model significantly reduces leakage effects. For beam leakage corrections, we adopt the official Planck LFI beam estimates without additional degrees of freedom, and only marginalize over the underlying sky model. We note that this is the first-time leakage from beam mismatch has been included for Planck LFI maps.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Extreme Compression for Large Scale Data Store

For the last 5 years Accelogic pioneered and perfected a radically new theory of numerical computing codenamed “Compressive Computing”, which has an extremely profound impact on real-world computer science [1]. At the core of this new theory is the discovery of one of its fundamental theorems which states that, under very general conditions, the vast majority (typically between 70% and 80%) of the bits used in modern large-scale numerical computations are absolutely irrelevant for the accuracy of the end result. This theory of Compressive Computing provides mechanisms able to identify (with high intelligence and surgical accuracy) the number of bits (i.e., the precision) that can be used to represent numbers without affecting the substance of the end results, as they are computed and vary in real time. The bottom line outcome would be to provide a state-of-the-art compression algorithm that surpasses those currently available in the ROOT framework, with the purpose of enabling substantial economic and operational gains (including speedup) for High Energy and Nuclear Physics data storage/analysis. In our initial studies, a factor of nearly x4 (3.9) compression was achieved with RHIC/STAR data where ROOT compression managed only x1.4.In this contribution, we will present our concepts of “functionally lossless compression”, have a glance at examples and achievements in other communities, present the results and outcome of our current, ongoing R&D, as well as present a high-level view of our plan to move forward with a ROOT implementation that would deliver a basic solution readily integrated into HENP applications. As a collaboration of experimental scientists, private industry, and the ROOT Team, our aim is to capitalize on the substantial success delivered by the initial effort and produce a robust technology properly packaged as an open-source tool that could be used by virtually every experiment around the world as means for improving data management and accessibility.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Watching a signaling protein function: What has been learned over four decades of time-resolved studies of photoactive yellow protein

Photoactive yellow protein (PYP) is a signaling protein whose internal p-coumaric acid chromophore undergoes reversible, light-induced trans-to-cis isomerization, which triggers a sequence of structural changes that ultimately lead to a signaling state. Since its discovery nearly 40 years ago, PYP has attracted much interest and has become one of the most extensively studied proteins found in nature. The method of time-resolved crystallography, pioneered by Keith Moffat, has successfully characterized intermediates in the PYP photocycle at near atomic resolution over 12 decades of time down to the sub-picosecond time scale, allowing one to stitch together a movie and literally watch a protein as it functions. But how close to reality is this movie? To address this question, results from numerous complementary time-resolved techniques including x-ray crystallography, x-ray scattering, and spectroscopy are discussed. Emerging from spectroscopic studies is a general consensus that three time constants are required to model the excited state relaxation, with a highly strained ground-state cis intermediate formed in less than 2.4 ps. Persistent strain drives the sequence of structural transitions that ultimately produce the signaling state. Crystal packing forces produce a restoring force that slows somewhat the rates of interconversion between the intermediates. Moreover, the solvent composition surrounding PYP can influence the number and structures of intermediates as well as the rates at which they interconvert. When chloride is present, the PYP photocycle in a crystal closely tracks that in solution, which suggests the epic movie of the PYP photocycle is indeed based in reality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Load dynamics of double planar foil liners and double planar wire arrays on the UM MAIZE LTD generator

In previous studies using the University of Nevada, Reno's (UNR's) high-impedance Zebra Marx generator (1.9 Ω, 1.7 MA, 100 ns), Double Planar Wire Arrays (DPWAs) proved to be excellent radiators, and Double Planar Foil Liners (DPFLs) proved useful for future inertial confinement fusion applications. This article presents the results of joint UNR/UM (University of Michigan) experiments with aluminum (Al) DPWAs, Al DPFLs, and tungsten (W) DPWAs using UM's Michigan Accelerator for Inductive Z-Pinch Experiments (MAIZE) generator, a low-impedance Linear Transformer Driver (LTD) (0.1 Ω, 0.5–1 MA, and 100–250 ns). The main goals of this study were twofold: the first was a pioneering effort to test whether a relatively heavy Al DPFL could successfully be imploded on a low-impedance university-scale LTD like the MAIZE generator, and, if so, to analyze the results and make comparisons to the optimized, lighter DPWA configurations that have been previously studied. The DPWAs consisted of two planes of micrometer-scale diameter Al or W wires, while the DPFLs consisted of two planes of micrometer-scale thickness Al foils. Diagnostics include filtered Si-diodes, an absolutely calibrated filtered PCD, x-ray pinhole cameras, spectrometers, and gated optical self-emission imaging. The implosion dynamics and radiative properties of Al DPWAs and DPFLs and W DPWAs on the MAIZE LTD are discussed and compared. Time-dependent load inductance calculations derived from measurements of the load current and a MAIZE circuit model provide a relative measurement of pinch strength. In experiments on MAIZE, W planar wire arrays exhibited a higher peak load inductance throughout the pinch than Al DPWAs and DPFLs, while x-ray pulses from Al DPFLs had the longest emission duration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

On closures for reduced order models - A spectrum of first-principle to machine-learned avenues

For over a century, reduced order models (ROMs) have been a fundamental discipline of theoretical fluid mechanics. Early examples include Galerkin models inspired by the Orr–Sommerfeld stability equation and numerous vortex models, of which the von Karman vortex street is one of the most prominent. Subsequent ROMs typically relied on first principles, like mathematical Galerkin models, weakly nonlinear stability theory, and two- and three-dimensional vortex models pioneered the data-driven proper orthogonal decomposition (POD) modeling. In early POD modeling, available data were used to build an optimal basis, which was then utilized in a classical Galerkin procedure to construct the ROM, but data have made a profound impact on ROMs beyond the Galerkin expansion. In this paper, we take a modest step and illustrate the impact of data-driven modeling on one significant ROM area. Specifically, we focus on ROM closures, which are correction terms that are added to the classical ROMs in order to model the effect of the discarded ROM modes in under-resolved simulations. Through simple examples, we illustrate the main modeling principles used to construct the classical ROMs, motivate and introduce modern ROM closures, and show how data-driven modeling, artificial intelligence, and machine learning have changed the standard ROM methodology over the last two decades. Finally, we outline our vision on how the state-of-the-art data-driven modeling can continue to reshape the field of reduced order modeling.

42 ENGINEERING↗
DOE OSTI2022

The stability of expanding reactive shocks in a van der Waals fluid

Despite the extensive literature accumulated since the pioneering works of D'yakov and Kontorovich in the 1950s, the stability of steady shocks is still an open question when realistic boundary conditions are accounted. The consideration of a supporting mechanism, which is indeed a necessary condition for shock steadiness, modifies the perturbation shock dynamics in the unstable range. The Noh problem is a suitable example to form steady expanding shocks. This configuration is of great interest to the high-energy-density-physics community because of its direct application to inertial confinement fusion and astrophysics, for which the stagnation of a supersonically converging material via an accretion shock front is ubiquitous. Here in this work, we extend the generalized Noh problem, both base-flow solution and linear stability analysis, to conditions where endothermic or exothermic transformations undergo across the shock. Within the spontaneous acoustic emission conditions found for a van der Waals gas, we find that cylindrical and spherical expanding shocks become literally unstable for sufficiently high mode numbers. Counterintuitively, the effect of exothermicity or endothermicity across the shock is found to be stabilizing or destabilizing, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Multi-extreme conditions at the Second Target Station

Three concepts for the application of multi-extreme conditions under in situ neutron scattering are described here. The first concept is a neutron diamond anvil cell made from a non-magnetic alloy. It is shrunk in size to fit existing magnets and future magnet designs and is designed for best pressure stability upon cooling. This will allow for maximum pressures above 10 GPa to be applied simultaneously with (steady-state) high magnetic field and (ultra-)low temperature. Additionally, an implementation of miniature coils for neutron diamond cells is presented for pulsed-field applications. The second concept presents a set-up for laser-heating a neutron diamond cell using a defocused CO 2 laser. Cell, anvil, and gasket stability will be achieved through stroboscopic measurements and maximum temperatures of 1500 K are anticipated at pressures to the megabar. The third concept presents a hybrid levitator to enable measurements of solids and liquids at temperatures in excess of 4000 K. This will be accomplished by a combination of bulk induction and surface laser heating and hyperbaric conditions to reduce evaporation rates. The potential for deployment of these multi-extreme environments within this first instrument suite of the Second Target Station is described with a special focus on VERDI, PIONEER, CENTAUR, and CHESS. Furthermore, considerations for deployment on future instruments, such as the one proposed as TITAN, are discussed. Overall, the development of these multi-extremes at the Second Target Station, but also beyond, will be highly advantageous for future experimentation and will give access to parameter space previously not possible for neutron scattering.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Electromagnetic total- f algorithm for gyrokinetic particle-in-cell simulations of boundary plasma in XGC

We report the simplified δf mixed-variable/pullback electromagnetic simulation algorithm implemented in XGC for core plasma simulations by Cole et al. [Phys. Plasmas 28, 034501 (2021)] has been generalized to a total- f electromagnetic algorithm that can include, for the first time, the boundary plasma in diverted magnetic geometry with neutral particle recycling, turbulence, and neoclassical physics. The δf mixed-variable/pullback electromagnetic implementation is based on the pioneering work by Kleiber and Mischenko et al. [Kleiber et al., Phys. Plasmas 23, 032501 (2016); Mishchenko et al., Comput. Phys. Commun. 238, 194 (2019)]. An electromagnetic demonstration simulation is performed in a DIII-D-like, H-mode boundary plasma, including a corresponding comparative electrostatic simulation, which confirms that the electromagnetic simulation is necessary for a higher fidelity understanding of the electron particle and heat transport even at the low- β pedestal foot in the vicinity of the magnetic separatrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A perspective on the device physics of lead halide perovskite semiconducting detector for gamma and x-ray sensing

Metal-halide perovskites are emerging materials for radiation sensing featuring high absorption cross section, high charge mobility, and long carrier lifetime enabling superior detection efficiencies even at room temperature. Perovskite detector technologies are more complex involving different detecting modes and device architectures. Here, to elucidate the working principles, we provide a Perspective on the device structures and the operational principles of halide perovskite direct conversion detectors for radiation sensing. We will first discuss different detection modes and introduce the commonly used device architectures and their working principles. Based on our work and pioneer developments in the field, we will next compare the performances of the reported detectors. Additionally, we will summarize the single crystal detectors and polycrystalline thin film devices and discuss their advantages and disadvantages for different applications. Finally, we provide a future Perspective on the critical problems that must be addressed to commercialize this technology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Melting curves of ice polymorphs in the vicinity of the liquid–liquid critical point

The possible existence of a liquid–liquid critical point in deeply supercooled water has been a subject of debate due to the challenges associated with providing definitive experimental evidence. The pioneering work by Mishima and Stanley [Nature 392, 164–168 (1998)] sought to shed light on this problem by studying the melting curves of different ice polymorphs and their metastable continuation in the vicinity of the expected liquid–liquid transition and its associated critical point. Based on the continuous or discontinuous changes in the slope of the melting curves, Mishima [Phys. Rev. Lett. 85, 334 (2000)] suggested that the liquid–liquid critical point lies between the melting curves of ice III and ice V. Herein we explore this conjecture using molecular dynamics simulations with a machine learning model based on ab initio quantum-mechanical calculations. We study the melting curves of ices III, IV, V, VI, and XIII and find that all of them are supercritical and do not intersect the liquid–liquid transition locus. We also find a pronounced, yet continuous, change in the slope of the melting lines upon crossing of the liquid locus of maximum compressibility. Finally, we analyze the literature in light of our findings and conclude that the scenario in which the melting curves are supercritical is favored by the most recent computational and experimental evidence. Although the preponderance of evidence is consistent with the existence of a second critical point in water, the behavior of ice polymorph melting lines does not provide strong evidence in support of this viewpoint, according to our calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The anisotropic nature of singlet fission in single crystalline organic semiconductors

The escalating global energy predicament implores for a revolutionary resolution—one that converts sunlight into electricity—holding the key to supreme conversion efficiency. This comprehensive review embarks on the exploration of the principle of generating multiple excitons per absorbed photon, a captivating concept that possesses the potential to redefine the fundamental confines of conversion efficiency, albeit its application remains limited in photovoltaic devices. At the nucleus of this phenomenon are two principal processes: multiple exciton generation (MEG) within quantum-confined environments, and singlet fission (SF) inside molecular crystals. The process of SF, characterized by the cleavage of a single photogenerated singlet exciton into two triplet excitons, holds promise to potentially amplify photon-to-electron conversion efficiency twofold, thereby laying the groundwork to challenge the detailed balance limit of solar cell efficiency. Our discourse primarily dissects the complex nature of SF in crystalline organic semiconductors, laying special emphasis on the anisotropic behavior of SF and the diffusion of the subsequent triplet excitons in single-crystalline polyacene organic semiconductors. We initiate this journey of discovery by elucidating the principles of MEG and SF, tracing their historical genesis, and scrutinizing the anisotropy of SF and the impact of quantum decoherence within the purview of functional mode electron transfer theory. We present an overview of prominent techniques deployed in investigating anisotropic SF in organic semiconductors, including femtosecond transient absorption microscopy and imaging as well as stimulated Raman scattering microscopies, and highlight recent breakthroughs linked with the anisotropic dimensions of Davydov splitting, Herzberg–Teller effects, SF, and triplet transport operations in single-crystalline polyacenes. Through this comprehensive analysis, our objective is to interweave the fundamental principles of anisotropic SF and triplet transport with the current frontiers of scientific discovery, providing inspiration and facilitating future ventures to harness the anisotropic attributes of organic semiconductor crystals in the design of pioneering photovoltaic and photonic devices.

Chemistry↗
DOE OSTI2023

DIII-D's role as a national user facility in enabling the commercialization of fusion energy

The path to fusion in the United States requires partnership between public and private sector. While the private sector provides the vigor to take some of the major steps necessary, there is a depth of expertise and capability in the public sector that is vital to resolving feasible approaches. As an open national user facility, DIII-D provides a crucial testbed to develop the required new technologies and approaches in relevant conditions. It has unparalleled potential to meet this challenge, thanks to its extreme flexibility and world leading diagnostics. This provides a basis to rapidly develop solutions that project to future reactors with confidence. The program has thus been redeveloped to enable public and private sector engagement and testing of new concepts. A new technology program has been launched to resolve plasma interacting technologies. With modest heating upgrades, the facility can confront the crucial “Integrated Tokamak Exhaust and Performance” gap, to resolve core, exhaust and technology solutions together. The device is also being redeveloped as a training facility, with dedicated student run time, a mentorship program, and open access to all opportunity roles, part of wider efforts to diversify and open pathways through inclusion, access, and equity. This exciting agenda is enabling scientists and technology researchers to pioneer the solutions needed for a Fusion Pilot Plant (FPP) and ITER this decade. As a national user facility, DIII D has singular potential to provide the tools, teams, and insight necessary, to do its part in moving the United States rapidly toward the commercialization of fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

GradDFT. A software library for machine learning enhanced density functional theory

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT: an endeavor with many open questions and technical challenges. In this work, we present GradDFT a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange–correlation energy functionals. GradDFT employs a pioneering parametrization of exchange–correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, GradDFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

Chemistry↗
DOE OSTI2024

First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

First-principles calculations of defects and electron–phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron–phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Millimeter-wave high-wavenumber scattering diagnostic developments on EAST and NSTX-U

A pioneering 4-channel, high-k poloidal, millimeter-wave collective scattering system has been successfully developed for the Experimental Advanced Superconducting Tokamak (EAST). Engineered to explore high-k electron density fluctuations, this innovative system deploys a 270 GHz mm-wave probe beam launched from Port K and directed toward Port P (both ports lie on the midplane and are 110° part), where large aperture optics capture radiation across four simultaneous scattering angles. Tailored to measure density fluctuations with a poloidal wavenumber of up to 20 cm -1 , this high-k scattering system underwent rigorous laboratory testing in 2023, and the installation is currently being carried out on EAST. Its primary purpose lies in scrutinizing ion and electron-scale instabilities, such as the electron temperature gradient (ETG) mode, by furnishing measurements of the k θ (poloidal wavenumber) spectrum. This advancement significantly bolsters the capacity to probe high-k electron density fluctuations within the framework of EAST. Finally, beam tracing and data interpretation modules developed for both EAST and NSTX-U high-k scattering diagnostics are described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Frontier system-on-chip (SoC) technology for microwave diagnostics (invited)

The next generation of fusion reactors, exemplified by projects such as the Demonstration Power Plant following the International Thermonuclear Experimental Reactor, faces the monumental challenge of proving the viability of generating electricity through thermonuclear fusion. This pursuit introduces heightened complexities in diagnostic methodologies, particularly in microwave-based diagnostics. The increased neutron fluence necessitates significant reductions in vessel penetrations and the elimination of internal diagnostics, posing substantial challenges. SoC technology offers a promising solution by enabling the miniaturization, modularization, integration, and enhancing the reliability of microwave systems. After seven years of research, our team successfully pioneered the V- and W-band system-on-chip approach, leading to the development of active transmitters and passive receiver modules applied in practical settings, notably within the DIII-D tokamak project. Arrays of these modules have supported microwave imaging diagnostics. New physics measurement results from the Electron Cyclotron Emission Imaging system on DIII-D provide compelling evidence of improved diagnostics following the adoption of SoC technology. Furthermore, we achieved a breakthrough in developing an F-band SoC, advancing higher frequency capabilities for fusion devices. These achievements represent a significant leap forward in fusion diagnostic technology, marking substantial progress toward establishing reliable and efficient plasma diagnostics for future fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A review of fluids under nanoconfinement: Reactivity, geomechanics, phase transitions, and flow

Due to its many industrial applications, the physics associated with the nanoconfinement of fluids has garnered great attention from the scientific community in roughly the last fifteen years. One pioneer of that research has been the Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE) Energy Frontier Research Center, which produced more than 50 journal articles from 2018 to 2023. We structure the findings of MUSE into four categories and contextualize the work with the broader literature. Here, the four categories are (1) the dependence of chemical reactions on the degree of confinement, which given the lower freedom of motion of molecules yet improved availability of reaction sites generally lead to enhancement from bulk reactions; (2) the mechanical properties of the porous matrix, which are dependent on the heterogeneity of the system in terms of both composition and structure; (3) the phase transitions under nanoconfinement, which are influenced by the pore size and morphology, surface chemistry, and substrate composition; and (4) the physical controls of slip flow, which demonstrate the importance of several factors, such as wettability. These aspects of nanoconfinement are becoming clearer, but there are other elements such as mathematical theory that are still being developed.

58 GEOSCIENCES↗
DOE OSTI2025

Guiding center equations for the magnetic dipole

Since the discovery of Van Allen radiation belts in the 1960s, observations of energetic ions trapped in the Earth's dipole magnetic field have illustrated the remarkable confinement properties of this configuration. As such, it has been used for confining a hot plasma for nuclear fusion studies, starting from the pioneering work of Bo Lehnert and Akira Hasegawa, in the Levitated Dipole Experiment (LDX) at MIT until 2011 and in the RT-1 experiment at the University of Tokyo. More recently, the dipole has been subject to a renewed interest for fusion studies by a couple of startups and for smaller applications as a cold plasma source. While the equilibrium and magneto-hydrodynamic stability of the dipole have been investigated quite in detail, neoclassical properties of the dipole are comparatively much less known: the dipole is more known in geophysics than in fusion science. For this reason, in this paper, we propose a set of Hamiltonian, guiding-center equations to describe the motion of electrons and ions in a magnetic dipole configuration. We also developed a code, and we show the main features of particle motion, benchmarking our results with the analytical solutions for the bounce and precession motion, which are well documented in the literature. We also draw some general conclusions for the neoclassical transport in usual toroidal confinement schemes, such as the tokamak and the stellarator, pointing out the unique advantages of the dipole in confining energetic particles.

Hamiltonian mechanics↗