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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Double photoionization of atomic oxygen: Feshbach resonances in the two-electron continuum

In this work, we describe a joint experimental and theoretical investigation on oxygen double photoionization—the emission of two electrons from atomic oxygen following single photon absorption. High-resolution experimental measurements were performed at the Advanced Light Source, revealing sharp resonance structure superimposed on the more familiar Wannier-like, nearly-linear background. These resonance features are attributed to ionization-plus-excitation Feshbach resonances embedded in the double ionization continuum, doubly-excited states that lie above the double-ionization threshold. Such features are absent in the double photoionization cross section of He, or other quasi-two-electron systems, for which the doubly-ionized atomic core remains inert. For a corresponding theoretical analysis, the R-matrix with pseudostates (RMPS) method was invoked by calculating final-state, two-electron resonances-plus-continua wavefunctions and corresponding single-photon absorption cross sections. Overall agreement is found in the direct, background double photoionization cross section. However, the RMPS method, using a small basis due to practical computational limitations, was unable to reproduce quantitatively the smooth background or the sharper resonance features observed in the measurements, showing instead large-scale oscillations about the experimental background, and characteristic pseudoresonance jitter, associated with an insufficient convergence of the pseudostate representation to the true two-electron infinite series of Feshbach resonances embedded in the two-electron continuum. The prominent resonance structure observed highlights the need to consider multiple excitation processes in atoms more complex than He or quasi-two-electron systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Classical and quantum computing of shear viscosity for ( 2 + 1 ) D SU(2) gauge theory

We perform a nonperturbative calculation of the shear viscosity for ( 2 + 1 )-dimensional SU(2) gauge theory by using the lattice Hamiltonian formulation. The retarded Green’s function of the stress-energy tensor is calculated from real time evolution via exact diagonalization of the lattice Hamiltonian with a local Hilbert space truncation, and the shear viscosity is obtained via the Kubo formula. When taking the continuum limit, we account for the renormalization group flow of the coupling but no additional operator renormalization. We find the ratio of the shear viscosity and the entropy density η s is consistent with a well-known holographic result 1 4 π at several temperatures on a 4 × 4 honeycomb lattice with the local electric representation truncated at j max = 1 2 . We also find the ratio of the spectral function and frequency ρ x y ( ω ) ω exhibits a peak structure when the frequency is small. Both the exact diagonalization method and simple matrix product state classical simulation method beyond j max = 1 2 on bigger lattices require exponentially growing resources. So we develop a quantum computing method to calculate the retarded Green’s function and analyze various systematics of the calculation including j max truncation and finite size effects, Trotter errors and the thermal state preparation efficiency. Our thermal state preparation method still requires resources that grow exponentially with the lattice size, but with a very small prefactor at high temperature. We test our quantum circuit on both the Quantinuum emulator and the IBM simulator for a small lattice and obtain results consistent with the classical computing ones. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Computing in AEC Education: Hindsight, Insight, and Foresight

In the architecture, engineering, and construction (AEC) fields, computing and information technologies play an increasingly prevalent and complex role in day-to-day work. Consequently, educators must adjust and, in many cases, reimagine curricula and teaching methodologies to adapt to the changing landscape. Past research efforts led by the ASCE Computing Division Education Committee, formerly called the Task Committee on Computing Education of the Technical Council on Computing and Information Technology (TCCIT), have regularly surveyed AEC educators to understand computing trends in AEC curricula, with the latest survey taking place nearly a decade ago. This work presents the results of an updated survey that used this prior work as a springboard, providing timely insights into the computing skills and curricular barriers faced by AEC educators today. The results showed that the technical skills used by students have evolved, but the barriers faced in incorporating new skills into curricula have remained largely the same. In addition to comparisons with prior surveys, this work presents the results of an expanded, open-ended portion of the survey that explores educator perspectives on the future of the AEC workforce in a broader lens than used in previous surveys. Thematic analysis of these open-ended responses revealed themes that were common among responses and provided organization to the findings. For example, educators provided their vision of what competencies the future AEC workforce would need, which were thematically organized into a continuum based on the level of interaction between humans and technology. These results suggest an increasingly complex and evolving relationship between the AEC workforce and emerging technology, highlighting the need for educators to encourage the development of technological adaptability and agility. Overall, this work provides a systematic comparison of current educational practices in AEC computing with a decade ago to illustrate educational shifts and adds a prediction of AEC trends from experts in AEC education, providing crucial discussion of curricular transformations that will better position students for success in the workforce.

42 ENGINEERING↗
DOE OSTI2020

DIORAMA Nuclear Cloud Lofting Module Validity Range

This document investigates the region of validity of the DIORAMA nuclear cloud lofting module based on two separate factors: i) continuum fluid assumptions breaking down and ii) where ballistic effects become significant.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

A sharp interface Lagrangian-Eulerian method for flexible-body fluid-structure interaction

This paper introduces a sharp-interface approach to simulating fluid-structure interaction (FSI) involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body immersed Lagrangian-Eulerian (ILE) scheme extends our prior work on integrating partitioned and immersed approaches to rigid-body FSI. Our numerical approach incorporates the geometrical and domain solution flexibility of the immersed boundary (IB) method with an accuracy comparable to body-fitted approaches that sharply resolve flows and stresses up to the fluid-structure interface. Unlike many IB methods, our ILE formulation uses distinct momentum equations for the fluid and solid subregions with a Dirichlet-Neumann coupling strategy that connects fluid and solid subproblems through simple interface conditions. As in earlier work, we use approximate Lagrange multiplier forces to treat the kinematic interface conditions along the fluid-structure interface. This penalty approach simplifies the linear solvers needed by our formulation by introducing two representations of the fluid-structure interface, one that moves with the fluid and another that moves with the structure, that are connected by stiff springs. This approach also enables the use of multi-rate time stepping, which allows us to use different time step sizes for the fluid and structure subproblems. Our fluid solver relies on an immersed interface method (IIM) for discrete surfaces to impose stress jump conditions along complex interfaces while enabling the use of fast structured-grid solvers for the incompressible Navier-Stokes equations. The dynamics of the volumetric structural mesh are determined using a standard finite element approach to large-deformation nonlinear elasticity via a nearly incompressible solid mechanics formulation. This formulation also readily accommodates compressible structures with a constant total volume, and it can handle fully compressible solid structures for cases in which at least part of the solid boundary does not contact the incompressible fluid. Selected grid convergence studies demonstrate second-order convergence in volume conservation and in the pointwise discrepancies between corresponding positions of the two interface representations as well as between first and second-order convergence in the structural displacements. The time stepping scheme is also demonstrated to yield second-order convergence. To assess and validate the robustness and accuracy of the new algorithm, comparisons are made with computational and experimental FSI benchmarks. Test cases include both smooth and sharp geometries in various flow conditions. Furthermore, we also demonstrate the capabilities of this methodology by applying it to model the transport and capture of a geometrically realistic, deformable blood clot in an inferior vena cava filter.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Universality of a truncated sigma-model

Bosonic quantum field theories, even when regularized using a finite lattice, possess an infinite dimensional Hilbert space and, therefore, cannot be simulated in quantum computers with a finite number of qubits. A truncation of the Hilbert space is then needed and the physical results are obtained after a double limit: one to remove the truncation and another to remove the regulator (the continuum limit). A simpler alternative is to find a model with a finite dimensional Hilbert space belonging to the same universality class as the continuum model (a “qubitization”), so only the space continuum limit is required. A qubitization of the 1 + 1 dimensional asymptotically free O(3) nonlinear σ-model based on ideas of non-commutative geometry was previously proposed [1] and, in this paper, we provide evidence that it reproduces the physics of the σ-model both in the infrared and the ultraviolet regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Low-energy physics of isotropic spin-1 chains in the critical and Haldane phases

Using a matrix product state algorithm with infinite boundary conditions, we compute high-resolution dynamic spin and quadrupolar structure factors in the thermodynamic limit to explore the low-energy excitations of isotropic bilinear-biquadratic spin-1 chains. Haldane mapped the spin-1 Heisenberg antiferromagnet to a continuum field theory, the nonlinear sigma model (NLσM). In this work, we find that the NLσM fails to capture the influence of the biquadratic term and provides only an unsatisfactory description of the Haldane phase physics. But several features in the Haldane phase can be explained by noninteracting multimagnon states. The physics at the Uimin-Lai-Sutherland point is characterized by multisoliton continua. Moving into the extended critical phase, we find that these excitation continua contract, which we explain using a field-theoretic description. New excitations emerge at higher energies and, in the vicinity of the purely biquadratic point, they show simple cosine dispersions. Using block fidelities, we identify them as elementary one-particle excitations and relate them to the integrable Temperley-Lieb chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ergodic and nonergodic many-body dynamics in strongly nonlinear lattices

The study of nonlinear oscillator chains in classical many-body dynamics has a storied history going back to the seminal work of Fermi et al. [Los Alamos Scientific Laboratory Report No. LA-1940, 1955 (unpublished)]. Here, we introduce a family of such systems which consist of chains of N harmonically coupled particles with the nonlinearity introduced by confining the motion of each individual particle to a box or stadium with hard walls. The stadia are arranged on a one-dimensional lattice but they individually do not have to be one dimensional, thus permitting the introduction of chaos already at the lattice scale. For the most part we study the case where the motion is entirely one dimensional. We find that the system exhibits a mixed phase space for any finite value of N . Computations of Lyapunov spectra at randomly picked phase space locations and a direct comparison between Hamiltonian evolution and phase space averages indicate that the regular regions of phase space are not significant at large system sizes. While the continuum limit of our model is itself a singular limit of the integrable sinh Gordon theory, we do not see any evidence for the kind of nonergodicity famously seen in the work of Fermi et al. Finally, we examine the chain with particles confined to two-dimensional stadia where the individual stadium is already chaotic and find a much more chaotic phase space at small system sizes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1983

System identification of large flexible structures by using simple continuum models

Simple continuum models for the representation of large truss beams and truss platforms are constructed and employed in the solution of system identification problems permitting the significant reduction of the number of structural parameters. Two simple and easily computer-implemented algorithms are presented for the estimation of a simple model's equivalent structural parameters, and analytical and numerical solutions are given for the truss beam and truss platform cases in order to illustrate the basic concepts. It is found that model simplicity, in conjunction with the principle of least square erors, yields a feasible integration of structural and identification problems.

Juang, J. N.↗
NASA NTRS1992

MIRACAL: A mission radiation calculation program for analysis of lunar and interplanetary missions

A computational procedure and data base are developed for manned space exploration missions for which estimates are made for the energetic particle fluences encountered and the resulting dose equivalent incurred. The data base includes the following options: statistical or continuum model for ordinary solar proton events, selection of up to six large proton flare spectra, and galactic cosmic ray fluxes for elemental nuclei of charge numbers 1 through 92. The program requires an input trajectory definition information and specifications of optional parameters, which include desired spectral data and nominal shield thickness. The procedure may be implemented as an independent program or as a subroutine in trajectory codes. This code should be most useful in mission optimization and selection studies for which radiation exposure is of special importance.

Nealy, John E.↗
NASA NTRS1993

Development and application of computational aerothermodynamics flowfield computer codes

Computations are presented for one-dimensional, strong shock waves that are typical of those that form in front of a reentering spacecraft. The fluid mechanics and thermochemistry are modeled using two different approaches. The first employs traditional continuum techniques in solving the Navier-Stokes equations. The second-approach employs a particle simulation technique (the direct simulation Monte Carlo method, DSMC). The thermochemical models employed in these two techniques are quite different. The present investigation presents an evaluation of thermochemical models for nitrogen under hypersonic flow conditions. Four separate cases are considered. The cases are governed, respectively, by the following: vibrational relaxation; weak dissociation; strong dissociation; and weak ionization. In near-continuum, hypersonic flow, the nonequilibrium thermochemical models employed in continuum and particle simulations produce nearly identical solutions. Further, the two approaches are evaluated successfully against available experimental data for weakly and strongly dissociating flows.

Venkatapathy, Ethiraj↗
NASA NTRS1996

Atmospheric Pre-Corrected Differential Absorption Techniques to Retrieve Columnar Water Vapor: Theory and Simulations

Two different approaches exist to retrieve columnar water vapor from imaging spectrometer data: (1) Differential absorption techniques based on: (a) Narrow-Wide (N/W) ratio between overlapping spectrally wide and narrow channels; (b) Continuum Interpolated Band Ratio (CIBR) between a measurement channel and the weighted sum of two reference channels. (2) Non-linear fitting techniques which are based on spectral radiative transfer calculations. The advantage of the first approach is computational speed and of the second, improved retrieval accuracy. Our goal was to improve the accuracy of the first technique using physics based on radiative transfer. Using a modified version of the Duntley equation, we derived an "Atmospheric Pre-corrected Differential Absorption" (APDA) technique and described an iterative scheme to retrieve water vapor on a pixel-by-pixel basis. Next we compared both, the CIBR and the APDA using the Duntley equation for MODTRAN3 computed irradiances, transmissions and path radiance (using the DISORT option). This simulation showed that the CIBR is very sensitive to reflectance effects and that the APDA performs much better. An extensive data set was created with the radiative transfer code 6S over 379 different ground reflectance spectra. The calculated relative water vapor error was reduced significantly for the APDA. The APDA technique had about 8% (vs. over 35% for the CIBR) of the 379 spectra with a relative water vapor error of greater than +5%. The APDA has been applied to 1991 and 1995 AVIRIS scenes which visually demonstrate the improvement over the CIBR technique.

Borel, Christoph C.↗
NASA NTRS2004

Diffuse Galactic Continuum Gamma Rays. A Model Compatible with EGRET Data and Cosmic-ray Measurements

We present a study of the compatibility of some current models of the diffuse Galactic continuum gamma-rays with EGRET data. A set of regions sampling the whole sky is chosen to provide a comprehensive range of tests. The range of EGRET data used is extended to 100 GeV. The models are computed with our GALPROP cosmic-ray propagation and gamma-ray production code. We confirm that the "conventional model" based on the locally observed electron and nucleon spectra is inadequate, for all sky regions. A conventional model plus hard sources in the inner Galaxy is also inadequate, since this cannot explain the GeV excess away from the Galactic plane. Models with a hard electron injection spectrum are inconsistent with the local spectrum even considering the expected fluctuations; they are also inconsistent with the EGRET data above 10 GeV. We present a new model which fits the spectrum in all sky regions adequately. Secondary antiproton data were used to fix the Galactic average proton spectrum, while the electron spectrum is adjusted using the spectrum of diffuse emission it- self. The derived electron and proton spectra are compatible with those measured locally considering fluctuations due to energy losses, propagation, or possibly de- tails of Galactic structure. This model requires a much less dramatic variation in the electron spectrum than models with a hard electron injection spectrum, and moreover it fits the y-ray spectrum better and to the highest EGRET energies. It gives a good representation of the latitude distribution of the y-ray emission from the plane to the poles, and of the longitude distribution. We show that secondary positrons and electrons make an essential contribution to Galactic diffuse y-ray emission.

Strong, Andrew W.↗
DOE OSTI2020

Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

This errata is to correct the acknowledgment in the original published article. G.B. (partial support), V.-A.G., M.-T.N., and R.R. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Computer resources were provided by Research Computing at Pacific Northwest National Laboratory and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. G.B. acknowledges the EPSRC for partial support in PhD funding. The authors acknowledge the use of the IRIDIS High Performance Computing Facility (IRIDIS 5) and associated support services at the University of Southampton in the completion of this work. We are grateful to the UK Materials and Molecular Modeling Hub (Thomas HPC) for computational resources, which is partially funded by EPSRC (EP/P020194/1).

continuum solvation, metal/water interfaces, ab in↗
DOE OSTI2023

Predictive Modeling of Electrodeposition in a Single Pore Flow-Through Electrode: From Electronucleation to Coating Thickness Uniformity

The emergence of advanced manufacturing methods capable of producing porous three-dimensional structures has expanded the design space for next-generation functional components. The ability to fabricate ordered 3D foams for use in electrocatalysis reactors has increased the need for controlled deposition of catalytic metals onto porous support materials, such as carbon. However, there is a lack of clear design guidelines for electrodeposition onto 3D substrates, due to the geometric complexity and multi-scale nature of the problem. Furthermore, electro-nucleation phenomena are often overlooked in macro-scale models of current distribution during deposition. Here, a graphite flow-through electrode (FTE) is used as a model system for copper deposition within a single pore. Potential distributions and electro-nucleation phenomena are coupled in a continuum level model by incorporating nucleation size and density as a function of overpotential, determined experimentally using in situ atomic force microscopy (AFM). The model predictions are validated by measuring the coating uniformity in the pore using micro-computed X-ray tomography (μCT). A scaling analysis comprising dimensionless parameters such as the Wagner number is presented. The simplified scaling relationship framework can guide the electrodeposition process and electrode design to optimize plating of porous substrates under fluid flow conditions.

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

Discrete Fracture Network Modeling to Estimate Upscaled Parameters for the Topopah Spring, Lava Flow, and Tiva Canyon Aquifers at Pahute Mesa, Nevada National Security Site

This report describes the results of Discrete Fracture Network (DFN) simulations for the Topopah Spring Aquifer (TSA), Lava Flow Aquifer, and Tiva Canyon Aquifer (TCA), at Pahute Mesa on the Nevada National Security Site (NNSS), formerly the Nevada Test Site. The research focuses on calculating upscaled groundwater flow and contaminant transport parameters using DFNs generated according to fracture characteristics observed in the TSA, LFA and TCA at Pahute Mesa. The highly fractured and heterogeneous nature of these aquifers makes them candidates for stochastic DFN modeling of radionuclide transport on a small scale with subsequent upscaling. One hundred independent DFN realizations are generated for each aquifer, and the upscaled parameters for continuum simulations of subsurface flow and transport in fractured media at Pahute Mesa are calculated. Our goal is to implement a modeling approach that can translate parameters to larger-scale models that account for local-scale flow and transport processes, such as channelization of flow and transport along a few well connected, large fractures. Additionally, to simulate advective and advective-diffusive transport through the fracture networks, the Time Domain Random Walk (TDRW) approach is applied to account for matrix diffusion into a finite half-space. Moreover, a novel approach to calculate dynamic (active) fracture surface area to reflect flow channeling is implemented. This work will improve the representation of radionuclide transport processes in largescale, regulatory-focused models by providing estimates of hard-to-measure flow and contaminant transport parameters at large scales. In this report, we (1) show recent results of flow and transport simulations on multiple DFN realizations of the TSA, LFA, TCA; (2) discuss the resulting distributions of estimated upscaled parameters; (3) describe the estimation of upscaled parameters for an equivalent parallel-plate continuum model and (4) present a comparison between simulated transport from the equivalent continuum model and an actual DFN.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1982

Calculation of solar wind flows about terrestrial planets

A computational model was developed for the determination of the plasma and magnetic field properties of the global interaction of the solar wind with terrestrial planetary magneto/ionospheres. The theoretical method is based on an established single fluid, steady, dissipationless, magnetohydrodynamic continuum model, and is appropriate for the calculation of supersonic, super Alfvenic solar wind flow past terrestrial planets. A summary is provided of the important research results.

Stahara, S. S.↗
NASA NTRS1988

Vectorization of a particle simulation method for hypersonic rarefied flow

An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry.

Mcdonald, Jeffrey D.↗