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At least 397 records · Page 22

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NASA NTRS2012

Fault-Tolerant, Real-Time, Multi-Core Computer System

A document discusses a fault-tolerant, self-aware, low-power, multi-core computer for space missions with thousands of simple cores, achieving speed through concurrency. The proposed machine decides how to achieve concurrency in real time, rather than depending on programmers. The driving features of the system are simple hardware that is modular in the extreme, with no shared memory, and software with significant runtime reorganizing capability. The document describes a mechanism for moving ongoing computations and data that is based on a functional model of execution. Because there is no shared memory, the processor connects to its neighbors through a high-speed data link. Messages are sent to a neighbor switch, which in turn forwards that message on to its neighbor until reaching the intended destination. Except for the neighbor connections, processors are isolated and independent of each other. The processors on the periphery also connect chip-to-chip, thus building up a large processor net. There is no particular topology to the larger net, as a function at each processor allows it to forward a message in the correct direction. Some chip-to-chip connections are not necessarily nearest neighbors, providing short cuts for some of the longer physical distances. The peripheral processors also provide the connections to sensors, actuators, radios, science instruments, and other devices with which the computer system interacts.

Gostelow, Kim P.↗

DOE OSTI2021

A Novel Feature of Valence Quark Distributions in Hadrons

Examining the evolution of the maximum of valence quark distribution, qV, weighted by Bjorken x, h(x,t)≡xqV(x,t), it is observed that h(x,t) at the peak becomes a one-parameter function; h(xp,t)=Φ(xp(t)), where xp is the position of the peak, t=logQ2, and Q2 is the resolution scale. This observation is used to derive a new model-independent relation which connects the partial derivative of the valence parton distribution functions (PDFs) in xp to the quantum chromodynamics (QCD) evolution equation through the xp derivative of the logarithm of the function Φ(xp(t)). A numerical analysis of this relation using empirical PDFs results in an observation of the exponential form of the Φ(xp(t))=h(xp,t)=CeDxp(t) for leading to next-to-next leading order approximations of PDFs for the range of Q2, covering four orders in magnitude. The exponent, D, of the observed “height-position” correlation function converges with the increase in the order of approximation. This result holds for all the PDF sets considered. A similar relation is observed also for the pion valence quark distribution, indicating that the obtained relation may be universal for any non-singlet partonic distribution. The observed “height-position” correlation is used also to indicate that no finite number of exchanges can describe the analytic behavior of the valence quark distribution at the position of the peak at fixed Q2.

Leon, Christopher↗

DOE OSTI2026

On-Demand Transit: Features, Benefits, Challenges, Costs, and Evaluation

The U.S. Department of Energy's National Laboratory of the Rockies works in partnership with communities and transit agencies across North America to support and evaluate customized on-demand transit (ODT) systems. ODT, also known as on-demand mobility or microtransit, is a flexible form of public mobility. Unlike traditional fixed-route transit, ODT adjusts where and when service is provided rather than following predetermined schedules and routes. Having evolved from commercial ride-hailing business models, ODT leverages smartphone connectivity and real-time route optimization to provide highly responsive and dynamic service. ODT trips, which are usually shared, can function as a standalone service or as a first-/last-mile service connecting riders to other types of transit.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Replica symmetry breaking in spin glasses in the replica-free Keldysh formalism

We show that the algebra of Parisi ultrametric matrices is recovered by the real-time, replica-free, Dyson-Keldysh equations of infinite-range quantum spin glasses in the late time glassy limit. This connects to earlier results on classical and quantum systems showing how ultrametricity emerges from the persistent slow aging dynamics of the glass phase. The stationary spin glass state thereby spontaneously breaks thermal symmetry, or the Kubo-Martin-Schwinger relation of a state in global thermal equilibrium. We describe the Keldysh path integral of the infinite-range Ising model in transverse and longitudinal fields, and in the context of the Landau expansion of the action functional, show how the long-time limit connects to the full replica symmetry breaking obtained in the equilibrium formalism. We also illustrate our formalism by applying it to the spherical quantum p p -spin model, which only exhibits one-step replica symmetry breaking.

Lang, Johannes (ORCID:0000000283533392)↗

NASA NTRS1992

A multiresolution wavelet representation in two or more dimensions

In the multiresolution approximation, a signal is examined on a hierarchy of resolution scales by projection onto sets of smoothing functions. Wavelets are used to carry the detail information connecting adjacent sets in the resolution hierarchy. An algorithm has been implemented to perform a multiresolution decomposition in n greater than or equal to 2 dimensions based on wavelets generated from products of 1-D wavelets and smoothing functions. The functions are chosen so that an n-D wavelet may be associated with a single resolution scale and orientation. The algorithm enables complete reconstruction of a high resolution signal from decomposition coefficients. The signal may be oversampled to accommodate non-orthogonal wavelet systems, or to provide approximate translational invariance in the decomposition arrays.

Bromley, B. C.↗

DOE OSTI2020

Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal–Organic Frameworks

Recent studies have shown that metal–organic frameworks (MOFs) built from hexanuclear M(IV) oxide cluster nodes are effective catalysts for nerve agent hydrolysis, where the properties of the active sites on the nodes can strongly influence the reaction energetics. The connectivity and metal identity of these M6 nodes can be easily tuned, offering extensive opportunities for computational screening to predict promising new materials. Thus, we used density functional theory (DFT) to examine the effects of node topology, connectivity, and metal identity on the binding energies of multiple nerve agents and their corresponding hydrolysis products. By computing an optimization metric based on the relative binding strengths of key hydrolysis reaction species (water, agent, and bidentate-bound products), we predicted optimal M6 nodes for hydrolyzing specific nerve agent and simulant molecules, where our results are in qualitative agreement with observed experimental trends. This analysis highlighted the notion that no single metal or node topology is optimal for all possible organophosphates, suggesting that MOFs should be selected based on the agent of interest. Using the large amount of data generated from our DFT calculations, we then derived quantitative structure–activity relationship (QSAR) models to help explain the complex trends observed in the binding energies. Through linear regression, we identified the most important descriptors for describing the binding of nerve agents and their hydrolysis products to M6 nodes. These results suggested that both molecular and node properties, including both structural and chemical features, collectively contribute to the binding energetics. By performing a thorough statistical analysis, we showed that our QSAR models are capable of making quantitatively accurate binding energy predictions for nerve agents and their hydrolysis products in a wide variety of M(IV)-MOFs. In conclusion, the insights gained herein can be used to guide future experiments for the synthesis of MOFs with enhanced catalytic activity for organophosphate hydrolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Calibration of the charge and energy loss per unit length of the MicroBooNE liquid argon time projection chamber using muons and protons

In this paper, we describe a method used to calibrate the position- and time-dependent response of the MicroBooNE liquid argon time projection chamber anode wires to ionization particle energy loss. The method makes use of crossing cosmic-ray muons to partially correct anode wire signals for multiple effects as a function of time and position, including cross-connected TPC wires, space charge effects, electron attachment to impurities, diffusion, and recombination. The overall energy scale is then determined using fully-contained beam-induced muons originating and stopping in the active region of the detector. Using this method, we obtain an absolute energy scale uncertainty of 2% in data. We use stopping protons to further refine the relation between the measured charge and the energy loss for highly-ionizing particles. This data-driven detector calibration improves both the measurement of total deposited energy and particle identification based on energy loss per unit length as a function of residual range. As an example, the proton selection efficiency is increased by 2% after detector calibration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter

Accurate knowledge of the electronic transport properties of warm dense matter is one of the main concerns of research in high-energy-density physics. Three modern approaches with vastly different levels of fidelity are reviewed and compared: the Kubo–Greenwood (KG) approach based on density-functional-theory molecular dynamics simulations (QMD), quantum kinetic theory based on average-atom models, and time-dependent density functional theory. Throughout, emphasis is placed on the connection between static properties of the electrons (e.g., density of states) and transport properties. Overall, it is found that whenever the conduction electrons can be modeled as being nearly free, fair to excellent agreement is found between QMD and kinetic theory approaches. Such a circumstance is required for modeling warm dense matter as a plasma of ions and free electrons, which is assumed in most kinetic theory approaches. The sensitivity of transport properties to the electronic structure is further highlighted by comparing different exchange–correlation approximations in QMD and KG calculations. It is found that the inclusion of exact exchange via thermal hybrid functionals can make a pronounced impact on electrical and thermal conduction in warm dense matter. We also investigate dynamic screening physics via kinetic theory and time-dependent density functional theory calculations of the mean free path of an electron in a hot dense plasma. In sum, we identify three axes along which to make progress in predicting electron transport in warm dense matter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1982

Magnetopause modeling - Flux transfer events and magnetosheath quasi-trapped distributions

Three-dimensional distribution functions for energetic ions are studied numerically in the magnetosphere, through the magnetopause, and in the magnetosheath using a simple one-dimensional quasi-static model and ISEE 1 magnetopause crossing data for November 10, 1977. Quasi-trapped populations in the magnetosheath observed near flux transfer events (FTEs) are investigated, and it is shown that the population in the sheath appears to sandwich the FTE distributions. These quasi-trapped distributions are due to slow, large pitch angle, outward moving particles left behind by the outward rush of the ions more field-aligned at the time the flux was opened. It is found that sheath convective flows can map along the connected flux tube without drastically changing the distribution function, and results suggest that localized tangential fields above the upper limit may exist.

Speiser, T. W.↗

DOE OSTI2021

Assessing Self-Definition and Relatedness in Level of Personality Functioning

The two polarities model (TPM) of personality organizes psychological assessment and psychotherapy and connects to personality disorder diagnosis using the DSM-5 Alternative Model for Personality Disorders (AMPD). The authors developed scales assessing the TPM from an existing self-report measure for level of personality functioning (LPF), a core component of the AMPD. Iterative content analyses of the LPF measure yielded scales for Autonomy and Communion corresponding to dimensions of the TPM. The scales were refined via internal consistency analyses using a measure of psychological attachment and studied in development and validation samples. Associations with relevant external criteria were explored in a series of multiple regressions. Furthermore, the new content-based LPF scales were illustrated with a case vignette. Although the new Autonomy/Communion scales await further validation prior to clinical use, initial evidence suggests that they may bridge the nomological nets of the TPM and AMPD and potentially offer clinical utility in assessment and treatment planning.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides

We introduce global connectivity, Ω, which quantifies the detailed connectivity of a material and accurately captures reactivity behavior. Here, we demonstrate that combining global and local connectivity describes how metal oxides interact with hydrogen. Blending density functional theory, graph theory, and machine learning we built a reactivity model which accurately predicts hydrogen intercalation potentials of different metal oxides experimentally measured in the lab. The use of global connectivity can accelerate materials design through the development of novel structure-property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Exact restoration of Galilei invariance in density functional calculations with quantum Monte Carlo

We investigate some aspects of the connection between mean-field and ab-initio calculations for any-nucleon systems employing the Gogny effective interaction. In particular, we present variational Monte Carlo calculations of 4 He and 16 O, for which we extended the formalism of the linear method to the case of a density-dependent Hamiltonian. Monte Carlo calculations using an uncorrelated basis reduce to Hartree-Fock ones, but Galilean invariance can be preserved, contrary to the usual treatment. An analysis of the results obtained with the Gogny force when used in conjunction with correlated wave functions has also been performed. Here, the calculations show the collapse of the deuteron, leading to a set of unphysical predictions for the structure of heavier nuclei. This behavior remarks the different role of the Gogny effective interaction as compared to bare interactions typically used in fully microscopic calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Exchange–correlation entropy from the generalized thermal adiabatic connection

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange–correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange–correlation entropy S XC using simulated interaction strength scaling. Here, this procedure uses a Hellmann–Feynman approach to express the exchange–correlation entropy in terms of a temperature- and interaction strength-dependent exchange–correlation potential energy. In addition, analysis of S XC as a function of interaction strength suggests new forms for approximations, and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Synthetic Reference-based Transition Optimal Control of Inverter for Surge-Current-Free Rapid Interface to Grid

This article addresses the problem of the transition between objective functions in optimal control for power inverters when switching between standalone and grid-connected modes. The work proposes the use of a synthetic reference during the transition between the corresponding objective functions. Moreover, the authors aim to show that a transition function can be imposed and controlled externally from the main optimal control routine. In the end, the simulation results demonstrate the importance of properly applying the proposed strategy for a smooth transition between the operating modes with minimal surge current. These results contrast with the strategies found in the literature where the smooth transition comes with the price of a few grid cycles to sync.

Roig Greidanus, Mateo D.↗

DOE OSTI2021

Considering coasts: Adapting terrestrial models to characterize coastal wetland ecosystems

The Energy Exascale Earth System Model (E3SM) simulates fully coupled processes and interactions among water, energy, carbon and nutrient cycles. E3SM connects vegetation and soil dynamics through nutrient uptake, plant production, litterfall and decomposition as a function of abiotic parameters (e.g. temperature and moisture). However, E3SM is designed to characterize terrestrial ecosystems and connects land and open ocean systems using a single streamflow transport term, ignoring the complex dynamics of energy, water, carbon, and nutrients in coastal systems. The goals of our project were to: (1) Parameterize a point version of E3SM to capture coastal wetland habitats and (2) Determine marsh community responses to increased temperature and elevated CO 2 . We adapted a version of the E3SM land model, previously configured to represent forested bog hydrology to a coastal ecosystem using datasets from field experiments conducted at the Smithsonian Environmental Research Center's Global Change Research Wetland (GCReW). Tidal forcing in a marsh environment was simulated using a two-column system in which the columns are connected by lateral hydrologic flows. One column simulates interactions between vegetation and soil while a second column simulates variation in water level (both tidal and sea level rise). The updated model captures many aspects of the field experiments, showing that plant community responses to environmental change are non-linear, non-additive and different between plant types. Elevated CO 2 treatments increased C 3 plant biomass more than C 4 (33% vs 17%). Temperature exacerbated CO 2 responses in C 3 plants (0 °C: 26%, 5.1 °C: 56%). We were more successful at characterizing C 3 than C 4 responses and simulating above rather than belowground biomass production. Furthermore, the next steps will include updates to key physiological parameters such as root:shoot carbon allocation and the addition of mechanistic feedbacks between vegetation and biogeochemical processes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Rapid Phase Transitions of Thermotropic Glycolipid Quasicrystal and Frank‐Kasper Mesophases: A Mechanistic Rosetta Stone

Abstract Experimental results are presented that serve to lower the barrier for developing the science and technology of non‐classical thermotropic glycolipid mesophases, which now include dodecagonal quasicrystal (DDQC) and Frank–Kasper (FK) A15 and σ mesophases that can be produced under mild conditions from a versatile class of sugar‐polyolefin conjugates. By employing “alloys” comprised of mono‐ and disaccharide‐polyolefin conjugates, and optionally with vitamin E as a small molecule phase modulator, we report the spontaneous formation of stable A15 mesophases at ambient temperature. We further document a rich thermotropic phase map that includes DDQC, A15, and σ mesophases of tunable periodicity that are connected through rapid thermotropic phase transitions as a function of increasing temperature in the order: liquid‐like packing (LLP)→DDQC → A15→σ→ disorder. This first direct observation of a rapid thermotropic A15→σ phase transition provides support for a diffusionless martensitic process proceeding through strain‐induced introduction of planar defects into the A15 lattice.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Rapid Phase Transitions of Thermotropic Glycolipid Quasicrystal and Frank‐Kasper Mesophases: A Mechanistic Rosetta Stone

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

The αs and θs in Rayleigh–Taylor and Richtmyer–Meshkov instabilities

The alphas (α b , α s ) and thetas (θ b , θ s ) are the essential parameters describing the asymptotic growth behavior of the mixing layer driven by Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities at the interface between the fluids. Extensive simulations and experiments have been conducted in the determination of these parameters. The results depend on numerical algorithms, resolutions, and the accuracy of experimental measurements. In this article, we present a unique relationship between the alphas and thetas by applying a simple buoyancy-drag mixing model. Our first main result is that, for the same fluids, these parameters are not independent because they are fundamentally connected by physics principles and they all are functions of the drag coefficients of the fluids. As a consequence, the alphas and thetas are intrinsically coupled. All are functions of any single one of these. Additionally, our second main result is that the RT bubble growth rate (α b ) is determined by the bubble competition process – a merger model – at the edge of the mixing layer. Together, these two main results determine all the alphas and thetas by strictly theoretical reasoning. Applications to both hydro and laser driven experiments at OMEGA are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗