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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Kaon fragmentation function from NJL-jet model

The NJL-jet model provides a sound framework for calculating the fragmentation functions in an effective chiral quark theory, where the momentum and isospin sum rules are satisfied without the introduction of ad hoc parameters [1]. Earlier studies of the pion fragmentation functions using the Nambu-Jona-Lasinio (NJL) model within this framework showed good qualitative agreement with the empirical parameterizations. Here we extend the NJL-jet model by including the strange quark. The corrections to the pion fragmentation function and corresponding kaon fragmentation functions are calculated using the elementary quark to quark-meson fragmentation functions from NJL. The results for the kaon fragmentation function exhibit a qualitative agreement with the empirical parameterizations, while the unfavored strange quark fragmentation to pions is shown to be of the same order of magnitude as the unfavored light quark's. The results of these studies are expected to provide important guidance for the analysis of a large variety of semi-inclusive data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

IMAGING AN 80 au RADIUS DUST RING AROUND THE F5V STAR HD 157587

We present H -band near-infrared polarimetric imaging observations of the F5V star HD 157587 obtained with the Gemini Planet Imager (GPI) that reveal the debris disk as a bright ring structure at a separation of ∼80–100 au. The new GPI data complement recent Hubble Space Telescope /STIS observations that show the disk extending out to over 500 au. The GPI image displays a strong asymmetry along the projected minor axis as well as a fainter asymmetry along the projected major axis. We associate the minor and major axis asymmetries with polarized forward scattering and a possible stellocentric offset, respectively. To constrain the disk geometry, we fit two separate disk models to the polarized image, each using a different scattering phase function. Both models favor a disk inclination of ∼70° and a 1.5 ± 0.6 au stellar offset in the plane of the sky along the projected major axis of the disk. We find that the stellar offset in the disk plane, perpendicular to the projected major axis is degenerate with the form of the scattering phase function and remains poorly constrained. The disk is not recovered in total intensity due in part to strong adaptive optics residuals, but we recover three point sources. Considering the system’s proximity to the galactic plane and the point sources’ positions relative to the disk, we consider it likely that they are background objects and unrelated to the disk’s offset from the star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Mechanistic insights into electrochemical reduction of CO 2 over Ag using density functional theory and transport models

Significance Chemical storage of solar energy can be achieved by electrochemical reduction of CO 2 to CO and H 2 , and subsequent conversion of this mixture to fuels. Identifying optimal conditions for electrochemical cell operation requires knowledge of the CO 2 reduction mechanism and the influence of all factors controlling cell performance. We report a multiscale model for predicting the current densities for H 2 and CO formation from first principles. Our approach brings together a quantum-chemical analysis of the reaction pathway, a microkinetic model of the reaction dynamics, and a continuum model for mass transport of all species through the electrolyte. This model is essential for identifying a physically correct representation of product current densities dependence on the cell voltage and CO 2 partial pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Density functional theory for carbon dioxide crystal

We present a density functional approach to describe the solid−liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Linearized Functional Minimization for Inverse Modeling

Heterogeneous aquifers typically consist of multiple lithofacies, whose spatial arrangement significantly affects flow and transport. The estimation of these lithofacies is complicated by the scarcity of data and by the lack of a clear correlation between identifiable geologic indicators and attributes. We introduce a new inverse-modeling approach to estimate both the spatial extent of hydrofacies and their properties from sparse measurements of hydraulic conductivity and hydraulic head. Our approach is to minimize a functional defined on the vectors of values of hydraulic conductivity and hydraulic head fields defined on regular grids at a user-determined resolution. This functional is constructed to (i) enforce the relationship between conductivity and heads provided by the groundwater flow equation, (ii) penalize deviations of the reconstructed fields from measurements where they are available, and (iii) penalize reconstructed fields that are not piece-wise smooth. We develop an iterative solver for this functional that exploits a local linearization of the mapping from conductivity to head. This approach provides a computationally efficient algorithm that rapidly converges to a solution. A series of numerical experiments demonstrates the robustness of our approach.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

MODELING OF THE INITIAL MASS FUNCTION USING THE METROPOLIS-HASTINGS ALGORITHM

A stochastic model has been developed for the hierarchical fragmentation of a molecular cloud. Here, the number of fragments, time between successive fragmentation steps, and mass of a fragment are considered as random variables, and fragment masses are generated using the Metropolis-Hastings algorithm. The resulting mass spectra, computed at different projected distances and taking opacity into consideration, show a signature of mass segregation. The critical mass, mass spectrum, and mass segregation are consistent with the observations of young massive clusters in our Galaxy as well as in external galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modelling the flux distribution function of the extragalactic gamma-ray background from dark matter annihilation

The one-point function (i.e., the isotropic flux distribution) is a complementary method to (anisotropic) two-point correlations in searches for a gamma-ray dark matter annihilation signature. Using analytical models of structure formation and dark matter halo properties, we compute the gamma-ray flux distribution due to annihilations in extragalactic dark matter halos, as it would be observed by the Fermi Large Area Telescope. Combining the central limit theorem and Monte Carlo sampling, we show that the flux distribution takes the form of a narrow Gaussian of 'diffuse' light, with an 'unresolved point source' power-law tail as a result of bright halos. We argue that this background due to dark matter constitutes an irreducible and significant background component for point-source annihilation searches with galaxy clusters and dwarf spheroidal galaxies, modifying the predicted signal-to-noise ratio. A study of astrophysical backgrounds to this signal reveals that the shape of the total gamma-ray flux distribution is very sensitive to the contribution of a dark matter component, allowing us to forecast promising one-point upper limits on the annihilation cross-section. We show that by using the flux distribution at only one energy bin, one can probe the canonical cross-section required for explaining the relic density, for dark matter of masses around tens of GeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Low depth quantum circuits for Ising models

A scheme for measuring complex temperature partition functions of Ising models is introduced. Two applications of this scheme are presented. First, through appropriate Wick rotations, those amplitudes can be analytically continued to yield estimates for partition functions of Ising models. Bounds on the estimated error are provided through a central-limit theorem whose validity extends beyond the present context; it holds for example for estimations of the Jones polynomial. The kind of state preparations and measurements involved in this application can be made independent of the system size or the parameters of the system being simulated. Second, the scheme allows to accurately estimate non-trivial invariants of links. Another result concerns the computational power of estimations of partition functions for real temperature classical ferromagnetic Ising models. We provide conditions under which estimating such partition functions allows to reconstruct scattering amplitudes of quantum circuits, making the problem BQP-hard. We also show fidelity overlaps for ground states of quantum Hamiltonians, which serve as a witness to quantum phase transitions, can be estimated from classical Ising model partition functions. Finally, we discuss how accurate corner magnetisation measurements on thermal states of two-dimensional Ising models lead to fully polynomial random approximation schemes (FPRAS) for the partition function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Fractional dynamics in the light scattering intensity fluctuation in dusty plasma

Light scattering intensity fluctuation in dusty plasma system is studied. The scattered electric field of the laser light is treated as a stationary stochastic process. A nonstandard form of fractional Langevin equation is solved using Green's function approach to obtain the so-called fractional Ornstein-Uhlenbeck process. The empirical correlation function of light intensity fluctuation is fitted with four model correlation functions which are representative of different mechanisms for monodisperse particle transport, namely, the kinetic (ballistic) model, the hydrodynamical (diffusive) model, the hybrid kinetic-hydrodynamic model, and the fractional kinetic model for polydisperse particles. The shifted fractional derivative index is found to be related to power-law exponent of polydisperse dust mass distribution. It is shown that the correlation model based on fractional Ornstein-Uhlenbeck process may provide a novel insight into the complex transport behaviors in dusty plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Quasifragmentation functions in the massive Schwinger model

We introduce the concept of the quark quasifragmentation function (qFF) using an equal-time and spatially boosted form of the Collins-Soper fragmentation function where the out-meson fragment is replaced by the current asymptotic condition. We derive the qFF for a fermion in two-dimensional quantum electrodynamics (QED2) using the Kogut-Susskind Hamiltonian after a mapping onto spin qubits in a spatial lattice with open boundary conditions. This form is suitable for quantum computations. We compute the qFF by exact diagonalization of the spin Hamiltonian. The results are compared to the qFF following from the Drell-Levy-Yan result for QED2, both at strong and weak coupling, and to two-dimensional quantum chromodynamics in the lowest Fock approximation.

Fragmentation functions↗
NASA NTRS1992

Space Generic Open Avionics Architecture (SGOAA): Overview

A space generic open avionics architecture created for NASA is described. It will serve as the basis for entities in spacecraft core avionics, capable of being tailored by NASA for future space program avionics ranging from small vehicles such as Moon ascent/descent vehicles to large ones such as Mars transfer vehicles or orbiting stations. The standard consists of: (1) a system architecture; (2) a generic processing hardware architecture; (3) a six class architecture interface model; (4) a system services functional subsystem architectural model; and (5) an operations control functional subsystem architectural model.

Wray, Richard B.↗
DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗
DOE OSTI2026

Tensor renormalization group approach to the $O(2)$ models via symmetry-twisted partition functions

We investigate critical phenomena in the $O(2)$ models using symmetry-twisted partition functions that can be efficiently computed within the tensor renormalization group framework. We first demonstrate, taking the three-dimensional model as an example, that symmetry-twisted partition functions detect the spontaneous breaking of global continuous symmetry. We then consider the same model in two dimensions, where the Berezinskii--Kosterlitz--Thouless (BKT) transition occurs. Since symmetry-twisted partition functions directly provide the helicity modulus at a finite twist angle, we determine the BKT transition point. These results are presented based on Ref.~\cite{Akiyama:2026dzg}. Finally, in addition to the original paper~\cite{Akiyama:2026dzg}, we apply this approach to the two-dimensional generalized $O(2)$ model and confirm that it successfully identifies the phase transitions between the ferromagnetic and nematic phases, as well as between the nematic and paramagnetic phases.

Akiyama, Shinichiro [Tsukuba U., CCS; Tokyo U., IC↗
DOE OSTI2018

Report on Aging and Irradiation Theoretical Model Development for Alloy 690 in Grizzly

This report describes the current efforts to implement a model to predict the engineering scale behavior of irradiated and aged Ni 2 Cr model alloy and Alloy 690 into the Grizzly software. Grizzly is a multiphysics simulation code under development at Idaho National Laboratory to simulate aging mechanisms and their effects on the integrity of critical LWR components. Engineering scale behavior of materials are strongly impacted by the underlying microstructure: the distribution and interaction of dislocations and defects within the individual grains dictates how the material will respond to loading. The evolution of these dislocations and defects determines how the engineering scale material will perform under different loading and environmental conditions. Mesoscale models can function as a bridge to connect microstructure evolution models to engineering models of the ductile-brittle transition temperature (DBTT) curve and fracture. The toughness of a material, which governs the engineering scale fracture behavior, is a function of both elastic deformation and plastic deformation. While the yield stress measurements capture the elastic contribution to a material’s toughness, information about the dislocation movement is required to understand the plastic component of toughness. Crystal plasticity models predict dislocation density evolution and thereby connect microstructure evolution to engineering scale behavior predictions. These models calculate the plastic strain within a metal as a function of dislocations and other crystal defects, including precipitates and interstitial loops, among others, by tracking dislocation movement and the interaction of these dislocations with the crystal defects. Within NiCr alloys, long-range ordered (LRO) precipitates form under aging conditions. These precipitates act as barriers to dislocation motion and are either sheared by dislocations or pin dislocations. Additional defects, such as stacking fault tetrahedra (SFTs) from irradiation damage, also impede dislocation motion in these alloys. A crystal plasticity mode for Ni 2 Cr model alloy and Alloy 690 is being currently implemented in the Grizzly code at INL. This report includes a description of the theoretical models incorporated into the Grizzly crystal plasticity code. These theoretical models include mechanisms for dislocation glade and twinning as well as dislocation-defect interaction relationship for both LRO precipitates and SFTs. We have selected these dislocation models based on the deformation mechanisms observed in experimental micropillar compression tests conducted on the Ni 2 Cr model alloy. The models are then extended to Alloy 690 with ongoing parameter fitting.

36 MATERIALS SCIENCE↗