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DOE OSTI2014

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamical calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B{sup ~} {sup 1}A{sup ′}←X{sup ~} {sup 1}A{sup ′} UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Generalized teleparallel cosmology and initial singularity crossing

We present a class of cosmological solutions for a generalized teleparallel gravity with f ( T )= T +α̃ (− T ) {sup n} , where α̃ is some parameter and n is an integer or half-integer. Choosing α̃ ∼ G {sup n} {sup −1}, where G is the gravitational constant, and working with an equation of state p = w ρ, one obtains a cosmological solution with multiple branches. The dynamics of the solution describes standard cosmology at late times, but the higher-torsion correction changes the nature of the initial singularity from big bang to a sudden singularity. The milder behavior of the sudden singularity enables us to extend timelike or lightlike curves, through joining two disconnected branches of solution at the singularity, leaving the singularity traversable. We show that this extension is consistent with the field equations through checking the known junction conditions for generalized teleparallel gravity. This suggests that these solutions describe a contracting phase a prior to the expanding phase of the universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Window convolution of the galaxy clustering bispectrum

In galaxy survey analysis, the observed clustering statistics do not directly match theoretical predictions but rather have been processed by a window function that arises from the survey geometry including the sky footprint, redshift-dependent background number density and systematic weights. While window convolution of the power spectrum is well studied, for the bispectrum with a larger number of degrees of freedom, it poses a significant numerical and computational challenge. In this work, we consider the effect of the survey window in the tripolar spherical harmonic decomposition of the bispectrum and lay down a formal procedure for their convolution via a series expansion of configuration-space three-point correlation functions, which was first proposed by Sugiyama et al. (2019). We then provide a linear algebra formulation of the full window convolution, where an unwindowed bispectrum model vector can be directly premultiplied by a window matrix specific to each survey geometry. To validate the pipeline, we focus on the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) luminous red galaxy (LRG) sample in the South Galactic Cap (SGC) in the redshift bin 0.4 ≤ z ≤ 0.6. We first perform convergence checks on the measurement of the window function from discrete random catalogues, and then investigate the convergence of the window convolution series expansion truncated at a finite of number of terms as well as the performance of the window matrix. This work highlights the differences in window convolution between the power spectrum and bispectrum, and provides a streamlined pipeline for the latter for current surveys such as DESI and the Euclid mission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Extracting the Quantum Hall Conductance from a Single Bulk Wave Function

In this work, we propose a new formula that extracts the quantum Hall conductance from a single (2+1)⁢ D gapped wave function. The formula applies to general many-body systems that conserve particle number, and is based on the concept of modular flow, i.e., unitary dynamics generated from the entanglement structure of the wave function. The formula is shown to satisfy all formal properties of the Hall conductance: it is odd under time reversal and reflection, even under charge conjugation, universal and topologically rigid in the thermodynamic limit. Further evidence for relating the formula to the Hall conductance is obtained from conformal field theory arguments. Finally, we numerically check the formula by applying it to a noninteracting Chern band where excellent agreement is obtained.

2-dimensional systems↗

DOE OSTI2016

WE-AB-207B-07: Dose Cloud: Generating “Big Data” for Radiation Therapy Treatment Plan Optimization Research

Purpose: To provide a tool to generate large sets of realistic virtual patient geometries and beamlet doses for treatment optimization research. This tool enables countless studies exploring the fundamental interplay between patient geometry, objective functions, weight selections, and achievable dose distributions for various algorithms and modalities. Methods: Generating realistic virtual patient geometries requires a small set of real patient data. We developed a normalized patient shape model (PSM) which captures organ and target contours in a correspondence-preserving manner. Using PSM-processed data, we perform principal component analysis (PCA) to extract major modes of variation from the population. These PCA modes can be shared without exposing patient information. The modes are re-combined with different weights to produce sets of realistic virtual patient contours. Because virtual patients lack imaging information, we developed a shape-based dose calculation (SBD) relying on the assumption that the region inside the body contour is water. SBD utilizes a 2D fluence-convolved scatter kernel, derived from Monte Carlo simulations, and can compute both full dose for a given set of fluence maps, or produce a dose matrix (dose per fluence pixel) for many modalities. Combining the shape model with SBD provides the data needed for treatment plan optimization research. Results: We used PSM to capture organ and target contours for 96 prostate cases, extracted the first 20 PCA modes, and generated 2048 virtual patient shapes by randomly sampling mode scores. Nearly half of the shapes were thrown out for failing anatomical checks, the remaining 1124 were used in computing dose matrices via SBD and a standard 7-beam protocol. As a proof of concept, and to generate data for later study, we performed fluence map optimization emphasizing PTV coverage. Conclusions: We successfully developed and tested a tool for creating customizable sets of virtual patients suitable for large-scale radiation therapy optimization research.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

NEOSURVEY 1: INITIAL RESULTS FROM THE WARM SPITZER EXPLORATION SCIENCE SURVEY OF NEAR-EARTH OBJECT PROPERTIES

Near-Earth objects (NEOs) are small solar system bodies whose orbits bring them close to the Earth’s orbit. We are carrying out a Warm Spitzer Cycle 11 Exploration Science program entitled NEOSurvey—a fast and efficient flux-limited survey of 597 known NEOs in which we derive a diameter and albedo for each target. The vast majority of our targets are too faint to be observed by NEOWISE, though a small sample has been or will be observed by both observatories, which allows for a cross-check of our mutual results. Our primary goal is to create a large and uniform catalog of NEO properties. We present here the first results from this new program: fluxes and derived diameters and albedos for 80 NEOs, together with a description of the overall program and approach, including several updates to our thermal model. The largest source of error in our diameter and albedo solutions, which derive from our single-band thermal emission measurements, is uncertainty in η , the beaming parameter used in our thermal modeling; for albedos, improvements in solar system absolute magnitudes would also help significantly. All data and derived diameters and albedos from this entire program are being posted on a publicly accessible Web page at nearearthobjects.nau.edu.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1983

Automated basin delineation from digital terrain data

While digital terrain grids are now in wide use, accurate delineation of drainage basins from these data is difficult to efficiently automate. A recursive order N solution to this problem is presented. The algorithm is fast because no point in the basin is checked more than once, and no points outside the basin are considered. Two applications for terrain analysis and one for remote sensing are given to illustrate the method, on a basin with high relief in the Sierra Nevada. This technique for automated basin delineation will enhance the utility of digital terrain analysis for hydrologic modeling and remote sensing.

Marks, D.↗

NASA NTRS2013

Differential Muon Tomography to Continuously Monitor Changes in the Composition of Subsurface Fluids

Muon tomography has been used to seek hidden chambers in Egyptian pyramids and image subsurface features in volcanoes. It seemed likely that it could be used to image injected, supercritical carbon dioxide as it is emplaced in porous geological structures being used for carbon sequestration, and also to check on subsequent leakage. It should work equally well in any other application where there are two fluids of different densities, such as water and oil, or carbon dioxide and heavy oil in oil reservoirs. Continuous monitoring of movement of oil and/or flood fluid during enhanced oil recovery activities for managing injection is important for economic reasons. Checking on leakage for geological carbon storage is essential both for safety and for economic purposes. Current technology (for example, repeat 3D seismic surveys) is expensive and episodic. Muons are generated by high- energy cosmic rays resulting from supernova explosions, and interact with gas molecules in the atmosphere. This innovation has produced a theoretical model of muon attenuation in the thickness of rock above and within a typical sandstone reservoir at a depth of between 1.00 and 1.25 km. Because this first simulation was focused on carbon sequestration, the innovators chose depths sufficient for the pressure there to ensure that the carbon dioxide would be supercritical. This innovation demonstrates for the first time the feasibility of using the natural cosmic-ray muon flux to generate continuous tomographic images of carbon dioxide in a storage site. The muon flux is attenuated to an extent dependent on, amongst other things, the density of the materials through which it passes. The density of supercritical carbon dioxide is only three quarters that of the brine in the reservoir that it displaces. The first realistic simulations indicate that changes as small as 0.4% in the storage site bulk density could be detected (equivalent to 7% of the porosity, in this specific case). The initial muon flux is effectively constant at the surface of the Earth. Sensitivity of the method would be decreased with increasing depth. However, sensitivity can be improved by emplacing a greater array of particle detectors at the base of the reservoir.

Coleman, Max↗

NASA NTRS2017

Optimal Reference Strain Structure for Studying Dynamic Responses of Flexible Rockets

In the proposed paper, the optimal design of reference strain structures (RSS) will be performed targeting for the accurate observation of the dynamic bending and torsion deformation of a flexible rocket. It will provide the detailed description of the finite-element (FE) model of a notional flexible rocket created in MSC.Patran. The RSS will be attached longitudinally along the side of the rocket and to track the deformation of the thin-walled structure under external loads. An integrated surrogate-based multi-objective optimization approach will be developed to find the optimal design of the RSS using the FE model. The Kriging method will be used to construct the surrogate model. For the data sampling and the performance evaluation, static/transient analyses will be performed with MSC.Natran/Patran. The multi-objective optimization will be solved with NSGA-II to minimize the difference between the strains of the launch vehicle and RSS. Finally, the performance of the optimal RSS will be evaluated by checking its strain-tracking capability in different numerical simulations of the flexible rocket.

finite-element (FE)↗

DOE OSTI2015

Outcomes of the full scale seal experiment: a seal industrial prototype for the Cigeo project - 15207

The Full Scale Seal (FSS) Experiment is one of various experiments implemented by Andra, within the frame of the French HLW and IL-LLW Deep Geological Repository Project (aka Cigeo) development, to demonstrate the technical feasibility and check the performance of the seals which will be constructed in the shafts, ramps, drifts and disposal vaults, at time of Cigeo underground facilities progressive closure. The FSS experimental objectives, principles and rationale were presented at WM'2013 (Paper 1306): FSS is a technological demonstrator built on surface, inside a concrete made horizontal drift model (also called the 'test box'). FSS is part of the European DOPAS (Demonstration of Plugs and Seals) [2] project, under the umbrella of the Implementing Geological Disposal - Technology Platform (IGD-TP) [3] project. FSS construction activities started in July 2012 and were completed in September 2014. The construction compliance assessment work activities are now ongoing (and will be continued until mid-2015). This paper presents the construction and monitoring story of the FSS components, starting with the construction of a first containment wall based on a low pH self-compacting concrete (SCC), followed by the swelling clay core backfilling sequence and finishing with the erection of a second containment wall based on a low pH shotcrete. The FSS experiment also enabled to qualify the commissioning methods applicable to an industrial sealing work at time of underground operations in the Repository. These commissioning methods are described and the results discussed. The equipment and methods used for the purpose of seal component construction and monitoring are presented. The physical characteristics obtained for each component of the seal are detailed and the compliance of measured values with the initial requirements is commented. The post-mortem work planned (e.g. coring and wire sawing of low pH concrete containment walls, use of penetrometer for the swelling clay core...) is also explained. FSS is a first of a kind experiment, by its size, by the technical choices made. The first technical outcomes were presented to the French Nuclear Authority and to its Technical Support Organization. The successful implementation of the work carried out in the FSS drift model was positively assessed by the evaluators and deemed representative of the real underground conditions (industrial feasibility is proven). This article concludes with a critical analysis of the methods and equipment used, of the results obtained and provides some perspectives of improvement for the construction of the first Cigeo industrial prototype seals scheduled around 2030 in ramps and horizontal drifts (provided the Cigeo construction is authorized in late 2020, and following the licensing request filing scheduled in late 2017). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Systematic non-LTE study of the −2.6 ≤ [Fe/H] ≤ 0.2 F and G dwarfs in the solar neighborhood. I. Stellar atmosphere parameters

We present atmospheric parameters for 51 nearby F and G dwarf and subgiant stars uniformly distributed over the −2.60<[Fe/H]<+0.20 metallicity range that is suitable for the Galactic chemical evolution research. Lines of iron in the two ionization stages, Fe i and Fe ii, were used to derive a homogeneous set of effective temperatures, surface gravities, iron abundances, and microturbulence velocities. Our spectroscopic analyses took advantage of employing high-resolution (R ≥ 60,000) Shane/Hamilton and Canada–France–Hawaii Telescope/ESPaDOnS observed spectra and non-LTE (NLTE) line formation for Fe i and Fe ii in the classical one-dimensional model atmospheres. The spectroscopic method was tested in advance with the 20 benchmark stars, for which there are multiple measurements of the infrared flux method effective temperature and their Hipparcos parallax error is less than 10%. We found NLTE abundances from lines of Fe i and Fe ii to be consistent within 0.06 dex for every benchmark star, when applying a scaling factor of S{sub H} = 0.5 to the Drawinian rates of inelastic Fe+H collisions. The obtained atmospheric parameters were checked for each program star by comparing its position in the log g–T{sub eff} plane with the theoretical evolutionary track of given metallicity and α-enhancement in the Yi et al. grid. Our final effective temperatures lie exactly in between the T{sub IRFM} scales of Alonso et al. and Casagrande et al., with a mean difference of +46 and −51 K, respectively. NLTE leads to higher surface gravity compared with that for LTE. The shift in log g is smaller than 0.1 dex for stars with [Fe/H] ⩾−0.75, T{sub eff} ≤ 5750 K, or log g ≥ 4.20. NLTE analysis is crucial for the very metal-poor turnoff and subgiant stars, for which the shift in log g between NLTE and LTE can be up to 0.5 dex. The obtained accurate atmospheric parameters will be used in the forthcoming papers to determine NLTE abundances of important astrophysical elements from lithium to europium and to improve observational constraints on the chemodynamical models of the Galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

{sup 32}P Brachytherapy Conformal Source Model RIC-100 for High-Dose-Rate Treatment of Superficial Disease: Monte Carlo Calculations, Diode Measurements, and Clinical Implementation

Purpose: A novel {sup 32}P brachytherapy source has been in use at our institution intraoperatively for temporary radiation therapy of the spinal dura and other localized tumors. We describe the dosimetry and clinical implementation of the source. Methods and Materials: Dosimetric evaluation for the source was done with a complete set of MCNP5 Monte Carlo calculations preceding clinical implementation. In addition, the depth dose curve and dose rate were measured by use of an electron field diode to verify the Monte Carlo calculations. Calibration procedures using the diode in a custom-designed phantom to provide an absolute dose calibration and to check dose uniformity across the source area for each source before treatment were established. Results: Good agreement was established between the Monte Carlo calculations and diode measurements. Quality assurance measurements results are provided for about 100 sources used to date. Clinical source calibrations were usually within 10% of manufacturer specifications. Procedures for safe handling of the source are described. Discussion: Clinical considerations for using the source are discussed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS1992

Simulation of spatially evolving turbulence and the applicability of Taylor's hypothesis in compressible flow

For the numerical simulation of inhomogeneous turbulent flows, a method is developed for generating stochastic inflow boundary conditions with a prescribed power spectrum. Turbulence statistics from spatial simulations using this method with a low fluctuation Mach number are in excellent agreement with the experimental data, which validates the procedure. Turbulence statistics from spatial simulations are also compared to those from temporal simulations using Taylor's hypothesis. Statistics such as turbulence intensity, vorticity, and velocity derivative skewness compare favorably with the temporal simulation. However, the statistics of dilatation show a significant departure from those obtained in the temporal simulation. To directly check the applicability of Taylor's hypothesis, space-time correlations of fluctuations in velocity, vorticity, and dilatation are investigated. Convection velocities based on vorticity and velocity fluctuations are computed as functions of the spatial and temporal separations. The profile of the space-time correlation of dilatation fluctuations is explained via a wave propagation model.

Lee, Sangsan↗

NASA NTRS1927

The air forces on a systematic series of biplane and triplane cellule models

The air forces on a systematic series of biplane and triplane cellule models are the subject of this report. The test consist in the determination of the lift, drag, and moment of each individual airfoil in each cellule, mostly with the same wing section. The magnitude of the gap and of the stagger is systematically varied; not, however, the decalage, which is zero throughout the tests. Certain check tests with a second wing section make the tests more complete and conclusions more convincing. The results give evidence that the present army and navy specifications for the relative lifts of biplanes are good. They furnish material for improving such specifications for the relative lifts of triplanes. A larger number of factors can now be prescribed to take care of different cases.

Munk, Max M↗

NASA NTRS2001

Flight Test Results of a Synthetic Vision Elevation Database Integrity Monitor

This paper discusses the flight test results of a real-time Digital Elevation Model (DEM) integrity monitor for Civil Aviation applications. Providing pilots with Synthetic Vision (SV) displays containing terrain information has the potential to improve flight safety by improving situational awareness and thereby reducing the likelihood of Controlled Flight Into Terrain (CFIT). Utilization of DEMs, such as the digital terrain elevation data (DTED), requires a DEM integrity check and timely integrity alerts to the pilots when used for flight-critical terrain-displays, otherwise the DEM may provide hazardous misleading terrain information. The discussed integrity monitor checks the consistency between a terrain elevation profile synthesized from sensor information, and the profile given in the DEM. The synthesized profile is derived from DGPS and radar altimeter measurements. DEMs of various spatial resolutions are used to illustrate the dependency of the integrity monitor s performance on the DEMs spatial resolution. The paper will give a description of proposed integrity algorithms, the flight test setup, and the results of a flight test performed at the Ohio University airport and in the vicinity of Asheville, NC.

deHaag, Maarten Uijt↗

NASA NTRS2010

Development of an Uncertainty Model for the National Transonic Facility

This paper introduces an uncertainty model being developed for the National Transonic Facility (NTF). The model uses a Monte Carlo technique to propagate standard uncertainties of measured values through the NTF data reduction equations to calculate the combined uncertainties of the key aerodynamic force and moment coefficients and freestream properties. The uncertainty propagation approach to assessing data variability is compared with ongoing data quality assessment activities at the NTF, notably check standard testing using statistical process control (SPC) techniques. It is shown that the two approaches are complementary and both are necessary tools for data quality assessment and improvement activities. The SPC approach is the final arbiter of variability in a facility. Its result encompasses variation due to people, processes, test equipment, and test article. The uncertainty propagation approach is limited mainly to the data reduction process. However, it is useful because it helps to assess the causes of variability seen in the data and consequently provides a basis for improvement. For example, it is shown that Mach number random uncertainty is dominated by static pressure variation over most of the dynamic pressure range tested. However, the random uncertainty in the drag coefficient is generally dominated by axial and normal force uncertainty with much less contribution from freestream conditions.

Walter, Joel A.↗

NASA NTRS2019

An Automated Detection Methodology for Dry Well-Mixed Layers

The intense surface heating over arid land surfaces produces dry well-mixed layers (WML) via dry convection. These layers are characterized by nearly constant potential temperature and low, nearly constant water vapor mixing ratio. To further the study of dry WMLs, we created a detection methodology and supporting software to automate the identification and characterization of dry WMLs from multiple data sources including rawinsondes, remote sensing platforms, and model products. The software is a modular code written in Python, an open source language. Radiosondes from a network of synoptic stations in North Africa were used to develop and test the WML detection process. The detection involves an iterative decision tree that ingests a vertical profile from an input data file, performs a quality check for sufficient data density, and then searches upward through the column for successive points where the simultaneous changes in water vapor mixing ratio and potential temperature are less than the specified maxima. If points in the vertical profile meet the dry WML identification criteria, statistics are generated detailing the characteristics of each layer in the profile. At the end of the vertical profile analysis, there is an option to plot analyzed profiles in a variety of file formats. Initial results show that the detection methodology can be successfully applied across a wide variety of input data and North African environments and for all seasons. It is sensitive enough to identify dry WMLs from other types of isentropic phenomena such as subsidence layers and distinguish the current day’s dry WML from previous days.

Stephen D. Nicholls↗

NASA NTRSDate not supplied

Improvements in Iterative Convergence of FUN3D Solutions

This paper presents a hierarchical adaptive nonlinear iteration method (HANIM) implemented in NASA computational fluid dynamics code, FUN3D, to improve robustness and computational efficiency of FUN3Dsolutions. In contrast to the baseline iterative solver that relies on an approximate Jacobian, a simple multicolor Gauss-Seidel point-implicit iteration scheme, and linear CFL ramping, HANIM is based upon a hierarchy of modules including pre conditioner, generalized conjugate residual, realizability check, nonlinear control,and CFL adaption modules. HANIM performance is systematically compared with the performance of the baseline solver. The iterative solutions are compared for three aerodynamic benchmark cases: a subsonic separated flow around a hemisphere cylinder, a supersonic flow through a long duct, and a subsonic flow over the NASA wing-body juncture model. Two Reynolds-averaged Navier-Stokes turbulence models are used in these computations, namely, the negative variant of the linear one-equation Spalart-Allmar as model and its nonlinear extension based on quadratic constitutive relations.

Li Wang↗