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At least 1,315 records · Page 73

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DOE OSTI2021

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on the electronic structure are included from the outset. In the current work, we thereby focus on exact two-component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as the starting point, but it is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Prediction of the energetic particle redistribution by an improved critical gradient model and analysis of the transport threshold

Based on the theory of critical gradient model (CGM) and following the simulation method proposed by Waltz et al., a combination of TGLFEP and EPtran code is employed to predict the energetic particle (EP) transport induced by Alfvén eigenmodes (AEs). To be consistent with the experiment, recent improvements to the simulation method include consideration of threshold evolution and orbit loss due to finite orbit width. The revised CGM is applied to simulate two DIII-D experimental discharges (#142111 and #153071). It well reproduces the experimental profiles with multiple unstable AEs and large-scale EP transport. Discharge #142111 had previously been simulated using a nonlinear MHD-kinetic code MEGA with a transport mechanism based on stochasticity induced by overlapping AE. By comparing the simulated EP profiles, we find that the AE transport threshold is approximated by both the MEGA nonlinear stability threshold and the proposed CGM threshold (error <5% for single n and <17% for multiple n simulation). Both of them are larger than the linear stability threshold of the most unstable AE mode by a quantity of the order of the flux needed to sustain EP transport by the background turbulence. Additionally, we have also applied the improved CGM to simulate the α particle redistribution for a China Fusion Engineering Test Reactor steady state scenario. Because of the clear separation between the AE unstable region and the loss cone, only a moderate α particle loss of ~9.6% is predicted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Enhanced sensitivity to target offset when using cross-beam energy transfer mitigation techniques in direct-drive inertial confinement fusion implosions

In direct-drive inertial confinement fusion, target offset from the target chamber center (or center of beam convergence) may lead to significant implosion asymmetry and fusion yield degradation. In addition, cross-beam energy transfer (CBET) has been shown to be a significant source of laser energy scattering and leads to a reduction in implosion velocity and yield. To improve energy coupling and implosion performance, several techniques for CBET mitigation have been proposed. Recent simulations, however, have shown that CBET also substantially mitigates the effect of target offset on implosion asymmetry and yield [Anderson et al., Phys. Plasmas 27, 112713 (2020)]. Furthermore, the inclusion of CBET models in radiation-hydrodynamics codes was shown to greatly improve agreement between simulations and experiments involving substantial target offset distances. This paper explores the intensity dependence of this CBET–offset effect. In addition, it is shown that enhanced sensitivity to target offset can be expected when CBET-mitigation techniques are used in direct-drive implosions. This is shown through simulations of two such CBET-mitigation techniques on the OMEGA laser: (1) decreased beam-to-target radius, and (2) beam-to-beam frequency detuning. For the typical target offset distances (<15 μm) observed in experiments on OMEGA, however, overall yield is still anticipated to be substantially higher when CBET-mitigation techniques are employed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Numerical simulation of the hot-tail runaway electron production mechanism using CQL3D and comparison with Smith–Verwichte analytical model

Abstract The hot-tail mechanism of runaway electron (RE) production (Harvey et al 2000 Phys. Plasmas 7 4590) is the primary source of RE in the case of rapidly cooling tokamak plasma. Quantifying this mechanism is very important as it can provide most of the post-thermal-quench (TQ) current, or a seed current for the secondary source of RE through the avalanche mechanism. An analytic model which omits pitch-angle scattering is often used in literature for estimating the hot-tail RE density (Smith and Verwichte 2008 Phys. Plasmas 15 072502). In the present study, we use the CQL3D bounce-averaged Fokker–Planck code (Harvey and McCoy 1992 Proc. IAEA Technical Committee Meeting on Advances in Simulation and Modeling of Thermonuclear Plasmas p 527) to test the limits of validity of the model. In particular, we examine the cases of Z = 1 and Z = 18 ions, for sets of different initial temperature, density, electric field and the characteristic time of temperature decay. We show that for Z = 1 plasma, the ratio of RE density computed by CQL3D to that estimated from the model is within 0.6–6.0 in studied cases. For the Z = 18 case, this factor is systematically a much smaller number, typically 0.02–0.6. We suggest a simple correction to the model that narrows down the range of this ratio to 0.3–3.8 in all of the cases, including Z = 1 and Z = 18 plasmas.

Physics↗

NASA NTRS1991

Understanding asteroid collisional history through experimental and numerical studies

Asteroids can lose angular momentum due to so called splash effect, the analog to the drain effect for cratering impacts. Numerical code with the splash effect incorporated was applied to study the simultaneous evolution of asteroid sized and spins. Results are presented on the spin changes of asteroids due to various physical effects that are incorporated in the described model. The goal was to understand the interplay between the evolution of sizes and spins over a wide and plausible range of model parameters. A single starting population was used both for size distribution and the spin distribution of asteroids and the changes in the spins were calculated over solar system history for different model parameters. It is shown that there is a strong coupling between the size and spin evolution, that the observed relative spindown of asteroids approximately 100 km diameter is likely to be the result of the angular momentum splash effect.

Davis, Donald R.↗

NASA NTRS1995

A k-Omega Turbulence Model for Quasi-Three-Dimensional Turbomachinery Flows

A two-equation k-omega turbulence model has been developed and applied to a quasi-three-dimensional viscous analysis code for blade-to-blade flows in turbomachinery. the code includes the effects of rotation, radius change, and variable stream sheet thickness. The flow equations are given and the explicit runge-Kutta solution scheme is described. the k-omega model equations are also given and the upwind implicit approximate-factorization solution scheme is described. Three cases were calculated: transitional flow over a flat plate, a transonic compressor rotor, and transonic turbine vane with heat transfer. Results were compared to theory, experimental data, and to results using the Baldwin-Lomax turbulence model. The two models compared reasonably well with the data and surprisingly well with each other. Although the k-omega model behaves well numerically and simulates effects of transition, freestream turbulence, and wall roughness, it was not decisively better than the Baldwin-Lomax model for the cases considered here.

Chima, Rodrick V.↗

NASA NTRS2024

Inertia of Ionospheric Conductance During Electron Precipitation Events

Using the SuperThermal Electron Transport (STET) model coupled with the Super‐thermal Proton Electron Atomic Hydrogen—tRansport in the Ionosphere and Thermosphere (SPEAH‐RIT) codes, we demonstrate that temporal variability of ionospheric conductance is defined by several time scales: the temporal variations of the magnetospheric source, the start time of electron precipitation, and the termination of the corresponding source. In these cases, the time scales are defined by dissipation of energetic electrons and effective recombination processes. The results presented in this paper were applied in the regions of pulsating aurora and polararcs, demonstrating the fact that ionospheric conductance requires some time to form and decay. These time delays constitute an effective “inertia” in the conductance calculation which is- not accounted for in many global models which assume an instantaneous connection between precipitation and conductance. Ionospheric conductance inertia influences the temporal variation in ionospheric and magnetospheric electric fields, and as a result, impacts magnetosphere‐ionosphere (MI) dynamics on a global scale.

George V Khazanov↗

NASA NTRSDate not supplied

Inertia of Ionospheric Conductance During Electron Precipitation Events in Pulsating Aurora and Polar Arcs

Using coupled SuperThermal Electron Transport (STET) and Super-thermal Proton Electron Atomic Hydrogen – tRansport in the Ionosphere and Thermosphere (SPEAH-RIT) codes, we demonstrate that temporal variability of ionospheric conductance is defined by several time scales: magnetospheric source time variations, starting time of electron precipitation, and termination of the corresponding source of magnetospheric origin. In this case, the time scales are defined by dissipation of energetic electrons and effective recombination processes. The results presented in this paper were applied in the regions of pulsating aurora and polar arcs, demonstrating the fact that ionospheric conductance requires some time to form and decay. These time delays constitute an effective “inertia” in the conductance calculation which is not accounted for in many global models which assume an instantaneous connection between precipitation and conductance. Ionospheric conductance inertia influences the temporal variation in ionospheric and magnetospheric electric fields, and as a result, impacts magnetospheric dynamics and ultimately reconfigures the electron precipitation.

Khazanov, George V↗

NASA NTRS2003

Unbalance Response Prediction for Rotors on Ball Bearings Using Speed and Load Dependent Nonlinear Bearing Stiffness

Rolling-element bearing forces vary nonlinearly with bearing deflection. Thus an accurate rotordynamic analysis requires that bearing forces corresponding to the actual bearing deflection be utilized. For this work bearing forces were calculated by COBRA-AHS, a recently developed rolling-element bearing analysis code. Bearing stiffness was found to be a strong function of bearing deflection, with higher deflection producing markedly higher stiffness. Curves fitted to the bearing data for a range of speeds and loads were supplied to a flexible rotor unbalance response analysis. The rotordynamic analysis showed that vibration response varied nonlinearly with the amount of rotor imbalance. Moreover, the increase in stiffness as critical speeds were approached caused a large increase in rotor and bearing vibration amplitude over part of the speed range compared to the case of constant bearing stiffness. Regions of bistable operation were possible, in which the amplitude at a given speed was much larger during rotor acceleration than during deceleration. A moderate amount of damping will eliminate the bistable region, but this damping is not inherent in ball bearings.

Fleming, David P.↗

NASA NTRS2012

Water Vapor in Titan's Stratosphere from Cassini CIRS Far-Infrared Spectra

Here we report the measurement of water vapor in Titan's stratosphere using the Cassini Composite Infrared Spectrometer (CIRS). CIRS senses water emissions in the far infrared spectral region near 50 micron, which we have modeled using two independent radiative transfer codes. From the analysis of nadir spectra we have derived a mixing ratio of 0.14 +/- 0.05 ppb at an altitude of 97 km, which corresponds to an integrated (from 0 to 600 km) surface normalized column abundance of 3.7 +/- 1.3 1014 molecules/cm2. In the latitude range 80S to 30N we see no evidence for latitudinal variations in these abundances within the error bars. Using limb observations, we obtained mixing ratios of 0.13 +/- 0.04 ppb at an altitude of 115 km and 0.45 +/- 0.15 ppb at an altitude of 230 km, confirming that the water abundance has a positive vertical gradient as predicted by photochemical models. We have also fitted our data using scaling factors of 0.1-0.6 to these photochemical model profiles, indicating that the models over-predict the water abundance in Titan's lower stratosphere.

composition↗

DOE OSTI2022

Measuring the mass of the black widow PSR J1555-2908

ABSTRACT Accurate measurements of the masses of neutron stars are necessary to test binary evolution models, and to constrain the neutron star equation of state. In pulsar binaries with no measurable post-Keplerian parameters, this requires an accurate estimate of the binary system’s inclination and the radial velocity of the companion star by other means than pulsar timing. In this paper, we present the results of a new method for measuring this radial velocity using the binary synthesis code Icarus. This method relies on constructing a model spectrum of a tidally distorted, irradiated star as viewed for a given binary configuration. This method is applied to optical spectra of the newly discovered black widow PSR J1555–2908. By modeling the optical spectroscopy alongside optical photometry, we find that the radial velocity of the companion star is 397 ± 4 km s−1 (errors quoted at 95 per cent confidence interval), as well as a binary inclination of >75°. Combined with γ-ray pulsation timing information, this gives a neutron star mass of 1.67$^{+0.15}_{-0.09}$ M⊙ and a companion mass of 0.060$^{+0.005}_{-0.003}$ M⊙, placing PSR J1555–2908 at the observed upper limit of what is considered a black widow system.

Kennedy, M. R.↗

DOE OSTI2025

Impact of increased smoothing by spectral dispersion bandwidth on stimulated Brillouin scattering in laser driven Hohlraums

Experiments were conducted at the National Ignition Facility (NIF) to investigate the impact of increased smoothing by spectral dispersion (SSD) bandwidth on the production of stimulated Brillouin scattering (SBS) within an indirect-drive inertial confinement fusion (ICF) Hohlraum. This was done in a subscale gold Hohlraum driven by 192 laser beams depositing 1.1 MJ of energy. The laser bandwidth was increased from 45 to 118 GHz (before frequency tripling) on the 30° and 50° cones, where backscatter could be measured using the Full Aperture Backscatter Station (FABS). It was expected that this 2.6-fold increase in bandwidth would suppress SBS generated within the Hohlraum plasma and lower the backscattered SBS energy on the 50° cones by over a factor of four. Experimental results, however, show that this SSD change only reduced the 50° cone SBS during the main capsule drive by -18±31% and -4.5±7.8% over the entire pulse. This is small compared to expected shot-to-shot SBS reproducibility (∼30%), such that the result can be considered within normal performance fluctuations. New 3D parallel paraxial code (pF3D) simulations, accounting for beam refractive intensification reproduce this result, suggesting that closer to 300 GHz of bandwidth would have been required to mitigate SBS to the expected level. Delivering such a high bandwidth is not feasible at NIF when operating at high peak power and would potentially prevent NIF’s ability to use cross-beam energy transfer (CBET) for implosion symmetry tuning.

Physics↗

DOE OSTI2025

PETSc/TAO Users Manual Revision 3.23

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

PETSc/TAO Users Manual Revision 3.24

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2013

Comparison of Remote Sensing and Fixed-Site Monitoring Approaches for Examining Air Pollution and Health in a National Study Population

Satellite remote sensing (RS) has emerged as a cutting edge approach for estimating ground level ambient air pollution. Previous studies have reported a high correlation between ground level PM2.5 and NO2 estimated by RS and measurements collected at regulatory monitoring sites. The current study examined associations between air pollution and adverse respiratory and allergic health outcomes using multi-year averages of NO2 and PM2.5 from RS and from regulatory monitoring. RS estimates were derived using satellite measurements from OMI, MODIS, and MISR instruments. Regulatory monitoring data were obtained from Canada's National Air Pollution Surveillance Network. Self-reported prevalence of doctor-diagnosed asthma, current asthma, allergies, and chronic bronchitis were obtained from the Canadian Community Health Survey (a national sample of individuals 12 years of age and older). Multi-year ambient pollutant averages were assigned to each study participant based on their six digit postal code at the time of health survey, and were used as a marker for long-term exposure to air pollution. RS derived estimates of NO2 and PM2.5 were associated with 6e10% increases in respiratory and allergic health outcomes per interquartile range (3.97 mg m3 for PM2.5 and 1.03 ppb for NO2) among adults (aged 20e64) in the national study population. Risk estimates for air pollution and respiratory/ allergic health outcomes based on RS were similar to risk estimates based on regulatory monitoring for areas where regulatory monitoring data were available (within 40 km of a regulatory monitoring station). RS derived estimates of air pollution were also associated with adverse health outcomes among participants residing outside the catchment area of the regulatory monitoring network (p < 0.05).

validation↗

DOE OSTI2021

Modeling Snowflake Divertors in MAST-U Tokamak

We report that in a snowflake (SF) divertor, two magnetic field nulls are placed close to each other, creating four strike points (SPs) compared to two in a standard X-point divertor. In preparation for MAST-U experiments, magnetic configurations with the standard and SF divertors with various locations and separation distances of the nulls were modeled using the two-dimensional multi-fluid code UEDGE with a full plasma transport model featuring charge-state-resolved sputtered carbon impurities. The complex interplay of the plasma transport and magnetic configurations was comprehensively studied using a simple model for the theoretically predicted fast plasma mixing driven by the 'churning' mode instability in the two-null SF region. The modeling results show that (1) all SF-plus configurations and SF-minus configuration with closely located nulls produce the same plasma parameters and heat fluxes at the same SPs; (2) SF divertors approach the outer and inner SP detachment conditions at lower upstream density w.r.t. the standard divertor; (3) heat flux profiles at primary SPs are substantially broadened and peak values are reduced in SF configurations w.r.t. SN divertors; this broadening becomes more pronounced with the fast plasma mixing increase.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Conserved white-rot enzymatic mechanism for wood decay in the Basidiomycota genus Pycnoporus

White-rot (WR) fungi are pivotal decomposers of dead organic matter in forest ecosystems and typically use a large array of hydrolytic and oxidative enzymes to deconstruct lignocellulose. However, the extent of lignin and cellulose degradation may vary between species and wood type. Here, we combined comparative genomics, transcriptomics and secretome proteomics to identify conserved enzymatic signatures at the onset of wood-decaying activity within the Basidiomycota genus Pycnoporus. We observed a strong conservation in the genome structures and the repertoires of protein-coding genes across the four Pycnoporus species described to date, despite the species having distinct geographic distributions. We further analysed the early response of P. cinnabarinus, P. coccineus and P. sanguineus to diverse (ligno)-cellulosic substrates. We identified a conserved set of enzymes mobilized by the three species for breaking down cellulose, hemicellulose and pectin. The co-occurrence in the exo-proteomes of H 2 O 2 -producing enzymes with H 2 O 2 -consuming enzymes was a common feature of the three species, although each enzymatic partner displayed independent transcriptional regulation. Finally, cellobiose dehydrogenase-coding genes were systematically co-regulated with at least one AA9 lytic polysaccharide monooxygenase gene, indicative of enzymatic synergy in vivo. This study highlights a conserved core white-rot fungal enzymatic mechanism behind the wood-decaying process.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2010

Coupled Analysis of an Inlet and Fan for a Quiet Supersonic Jet

A computational analysis of a Gulfstream isentropic external compression supersonic inlet coupled to a Rolls-Royce fan has been completed. The inlet was designed for a small, low sonic boom supersonic vehicle with a design cruise condition of M = 1.6 at 45,000 ft. The inlet design included an annular bypass duct that routed flow subsonically around an engine-mounted gearbox and diverted flow with high shock losses away from the fan tip. Two Reynolds-averaged Navier-Stokes codes were used for the analysis: an axisymmetric code called AVCS for the inlet and a three dimensional (3-D) code called SWIFT for the fan. The codes were coupled at a mixing plane boundary using a separate code for data exchange. The codes were used to determine the performance of the inlet/fan system at the design point and to predict the performance and operability of the system over the flight profile. At the design point the core inlet had a recovery of 96 percent, and the fan operated near its peak efficiency and pressure ratio. A large hub radial distortion generated in the inlet was not eliminated by the fan and could pose a challenge for subsequent booster stages. The system operated stably at all points along the flight profile. Reduced stall margin was seen at low altitude and Mach number where flow separated on the interior lips of the cowl and bypass ducts. The coupled analysis gave consistent solutions at all points on the flight profile that would be difficult or impossible to predict by analysis of isolated components.

Chima, Rodrick V.↗