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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Flux Sensitivity Requirements for the Detection of Lyman Continuum Radiation Drop-ins from Star-forming Galaxies below Redshifts of 3

Flux estimates for ionizing radiation escaping from star-forming galaxies with characteristic UV luminosities (L{sub 1500∗(1+z)}{sup ∗}), derived from GALEX and the VIMOS-VLT Deep Survey, are presented as a function of redshift and assumed escape fraction. These estimates offer guidance to the design of instrumentation and observing strategies, be they spectroscopic or photometric, for attempting to detect LyC escaping star-forming galaxies for redshifts z<3. Examples are given that relate the integrated escape fraction (f {sup e} {sub LyC}) of ionizing photons, obtained by integrating over the entire extreme UV (EUV) bandpass, to the relative escape fraction (f {sup e} {sub 900}) observed just shortward of the ionization edge at 911.8 Å as a function of H i, He i, and He ii column densities. We find that for logN{sub HI}(cm{sup −2})≳17.0, f {sup e} {sub LyC} is significantly greater than f {sup e} {sub 900}. Detection of LyC “drop-ins” in the rest-frame EUV will provide enhanced fidelity to determinations of the integrated fraction of ionizing photons f {sup e} {sub LyC} that escape star-forming galaxies and contribute to the metagalactic ionizing background (MIB).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Second Generation Toolset for Calculation of Induced Seismicity Risk Profiles

This report describes development and demonstration of Generation 2 of the NRAP toolset for probabilistic analysis of risks from earthquakes that could potentially be induced by CO 2 injection. The capability to carry out hazard estimation at multiple sites and over multiple time periods of interested has been added to the integrated toolset. The capability to carry out hazard runs that utilize multiple simulations, based on random sampling of input parameter distributions, to bound hazard curve uncertainties has also been added. During Generation 2, an innovative method of constructing “nuisance fragility” functions for seismic ground motion has been developed. These functions are combined with seismic hazard curves to estimate of the risk of nuisance from ground shaking. The results described in this report demonstrate the functionality of the toolset based on its application to hypothetical scenarios involving one or two faults. Additional computer program development, including code parallelization, will be needed to bring the toolset up to full functionality. Alternative approaches to implementing the simulation-based approach to probabilistic induced seismicity hazard analysis are also outlined.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

Theoretical Prediction of Am(III)/Eu(III) Selectivity to Aid the Design of Actinide-Lanthanide Separation Agents

Selective extraction of minor actinides from lanthanides is a critical step in the reduction of radiotoxicity of spent nuclear fuels. However, the design of suitable ligands for separating chemically similar 4f- and 5f-block trivalent metal ions poses a significant challenge. Furthermore, first-principles calculations should play an important role in the design of new separation agents, but their ability to predict metal ion selectivity has not been systematically evaluated. We examine the ability of several density functional theory methods to predict selectivity of Am(III) and Eu(III) with oxygen, mixed oxygen–nitrogen, and sulfur donor ligands. The results establish a computational method capable of predicting the correct order of selectivities obtained from liquid–liquid extraction and aqueous phase complexation studies. To allow reasonably accurate predictions, it was critical to employ sufficiently flexible basis sets and provide proper account of solvation effects. The approach is utilized to estimate the selectivity of novel amide-functionalized diazine and 1,2,3-triazole ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Growth rate of loudness, annoyance, and noisiness as a function of tone location within the noise spectrum

Absolute magnitude estimation methods were used to investigate the relation between the overall perceived magnitude of noise tone complexes and the location of the tone within the spectrum. In contrast to 'noisiness', loudness and annoyance growth behavior depends on the relationship of the single tones added to low- and high-pass noises in these tests, and to the spectral shape of the noise. Tones centered in noise produce nonmonotonic loudness and annoyance growth functions, while those added to the noise skirt produce power functions. Although a tone correction for annoyance is warranted for certain noise-tone configurations, none of the calculation procedures proposed can take all of the variables relevant to the perceived annoyance of tonal components into account. Complex auditory interactions generated by the simultaneous presentation of noise and tone can substantially account for the effects observed.

Hellman, R. P.↗
NASA NTRS1993

RENEW v3.2 user's manual, maintenance estimation simulation for Space Station Freedom Program

RENEW is a maintenance event estimation simulation program developed in support of the Space Station Freedom Program (SSFP). This simulation uses reliability and maintainability (R&M) and logistics data to estimate both average and time dependent maintenance demands. The simulation uses Monte Carlo techniques to generate failure and repair times as a function of the R&M and logistics parameters. The estimates are generated for a single type of orbital replacement unit (ORU). The simulation has been in use by the SSFP Work Package 4 prime contractor, Rocketdyne, since January 1991. The RENEW simulation gives closer estimates of performance since it uses a time dependent approach and depicts more factors affecting ORU failure and repair than steady state average calculations. RENEW gives both average and time dependent demand values. Graphs of failures over the mission period and yearly failure occurrences are generated. The averages demand rate for the ORU over the mission period is also calculated. While RENEW displays the results in graphs, the results are also available in a data file for further use by spreadsheets or other programs. The process of using RENEW starts with keyboard entry of the R&M and operational data. Once entered, the data may be saved in a data file for later retrieval. The parameters may be viewed and changed after entry using RENEW. The simulation program runs the number of Monte Carlo simulations requested by the operator. Plots and tables of the results can be viewed on the screen or sent to a printer. The results of the simulation are saved along with the input data. Help screens are provided with each menu and data entry screen.

Bream, Bruce L.↗
DOE OSTI2017

Quantifying CO 2 storage efficiency factors in hydrocarbon reservoirs. A detailed look at CO 2 Enhanced Oil Recovery

Carbon dioxide (CO 2 ) enhanced oil recovery (EOR) will likely be the primary means of geologic CO 2 storage during the early stages of commercial-scale carbon capture and storage (CCS) because of the inherent economic incentives as well as the abundant experience and demonstrated success in the United States, where CO 2 EOR has been employed since 1974. The work presented here estimates CO 2 storage efficiency factors in CO 2 EOR operations using a unique industry database of CO 2 EOR sites and 12 different reservoir simulation models. The simulation models encompass fluvial clastic and shallow shelf carbonate depositional environments for reservoir depths of 1219 and 2438 m (4000 and 8000 feet) and 7.6-, 20-, and 64-m (25-, 66-, and 209-foot)-thick pay zones. A novel statistical modeling technique incorporating the Michaelis–Menten function is used to generate empirical percentile estimates of CO 2 storage efficiency factors. West Texas San Andres dolomite water alternating gas (WAG) CO 2 flood performance data were used to derive P10, P50, and P90 CO 2 storage efficiency factors of 0.76, 1.28, and 1.74 Mscf/STB (stock tank barrel) of original oil in place. Median CO 2 storage efficiency factors from continuous CO 2 injection following conventional waterflood varied from 15% to 61% and 8% to 40% for fluvial clastic and shallow shelf carbonate simulation models, respectively, while those from WAG injection varied from 14% to 42% and 8% to 31%, respectively. Variation in the CO 2 storage efficiency factors was largely attributable to reservoir depth (a surrogate for reservoir pressure and temperature) and lithology (clastic versus carbonate). The results of this work provide practical information that can be used to quantify CO 2 storage resource estimates in oil reservoirs during CO 2 EOR operations (as opposed to storage following depletion) and the uncertainty associated with those estimates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Assessment of the mechanical performance of the Westinghouse BWR control rod CR 99 at high depletion levels

A long-term program assessing the mechanical performance of the Westinghouse BWR control rod CR 99 at high depletion levels has been performed. The scope of the program has mainly been based on the operation of four CR 99 Generation 2 control rods in demanding positions during 6 and 7 cycles in the Leibstadt Nuclear Power Plant (KKL) and on the detailed visual inspections and blade wing thickness measurements that were performed after the rods were discharged. By correlating statistically the blade wing thickness measurements to the appearance of irradiation-assisted stress corrosion cracking (IASCC), the probability of IASCC appearance as function of the blade wing swelling was estimated. In order to correlate the IASCC probability of a CR 99 to its depletion, the {sup 10}B depletion of the studied rods was calculated in detail on a local level with the stochastic Monte Carlo code MCNP in combination with the Westinghouse nodal code system PHOENIX4/POLCA7. Using this information coupled to the blade wing measurement data, a finite element model describing the blade wing swelling of an arbitrary CR 99 design as function of {sup 10}B depletion could then be generated. In the final step, these relationships were used to quantify the probability of IASCC appearance as function of the {sup 10}B depletion of the CR 99 Generations 2 and 3. Applying this detailed mapping of the CR 99 behavior at high depletion levels and using an on-line core monitoring system with explicit {sup 10}B depletion tracking capabilities will enable a reliable prediction of the probability for IASCC appearance, thus enhancing the optimized design and the sound operation of the CR 99 control rod. Another important outcome of the program was that it was clearly shown that no significant amount of boron leakage did occur through any of the detected IASCC cracks, despite the very high depletion levels achieved. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1982

Velocity of the shock generated by a large east limb flare on August 18, 1979

The large flare of August 18, 1979 resulted in a shock which produced intense type II radio emission detected at kilometer wavelengths using the radio astronomy experiment of the ISEE-3 spacecraft. The drift rate of the type II burst provides estimates of the velocity of the shock as a function of coronal height. A choice of density scale has been facilitated by detection of the shock with radio scattering measurements using the radio signals from Voyager 1 and Pioneer 11. Assuming radial motion of the shock, the spacecraft detections provide estimates of the arrival times of the shock at 13 solar radii and 73 solar radii. The arrival time of the shock at ISEE-3 and subsequently at the magnetosphere can also provide estimates of the shock velocity. The resulting profile of velocity as a function of distance is consistent with the shock being driven out to about 0.2 AU and then decelerating with a decreasing outward speed proportional to R to the -0.8. The profile presents the first determination of the velocity characteristics of a flare-produced shock in the height range 0.05-0.4 AU.

Cane, H. V.↗
DOE OSTI2015

Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function

We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

Strategy for Risk Quantification of Spaceflight Crew Health and Performance Using Dynamic Probabilistic Risk Assessment

At NASA, the Crew Health and Performance (CHP) system represents the span of countermeasures, capabilities, interventions, and tested processes and procedures that in combination work to mitigate the human component of spaceflight mission risk. Across the varying NASA mental models of the CHP system, the different functionalities needed to meet human flight systems standards can be broken down into specific categories (i.e. medical capability, environmental health, behavioral health). These categories can be further broken down into specific subgroups generally associated with the CHP functionalities meant to mitigate or buy down individual human system risks. Taking a similar development approach we seek to leverage dynamic probabilistic risk assessment as a means to quantify and relatively assess the human risk state within the crew health and performance domain. By utilizing existing tools as integrators, we propose a rapid development strategy for incorporating research and operational data that represent the influence of the CHP system functionalities, in order to provide order of magnitudes estimates of the influence on most human system risks outcomes. The model system utilizes a modest cumulative risk approach and that limits the scope to primary paths of influence between the CHP functionalities and human system risks, thus enabling quick prototypes of the integrative effects of CHP functional combinations to solicit valuable feedback from stakeholders and customers on the data, relationship, and structure of the integration.

Drayton Munster↗
DOE OSTI2015

Crustal and uppermost mantle structure in the Middle East: assessing constraints provided by jointly modelling Ps and Sp receiver functions and Rayleigh wave group velocity dispersion curves

Seismic velocity models are found, along with uncertainty estimates, for 11 sites in the Middle East by jointly modelling Ps and Sp receiver functions and surface (Rayleigh) wave group velocity dispersion. The approach performs a search for models that satisfy goodness-of-fit criteria guided by a variant of simulated annealing and uses statistical tools to assess these products of searches. These tools, a parameter correlation matrix and marginal posterior probability density (PPD) function, allow us to evaluate quantitatively the constraints that each data type imposes on model parameters and to identify portions of each model that are well-constrained relative to other portions. This joint modelling technique, which we call ‘multi-objective optimization for seismology’, does not require a good starting solution, although such a model can be incorporated easily, if available, and can reduce the computation time significantly. Applying the process described above to broadband seismic data reveals that crustal thickness varies from 15 km beneath Djibouti (station ATD) to 45 km beneath Saudi Arabia (station RAYN). A pronounced low velocity zone for both Vp and Vs is present at a depth of ~12 km beneath station KIV located in northern part of greater Caucasus, which may be due to the presence of a relatively young volcano. Similarly, we also noticed a 6-km-thick low velocity zone for Vp beginning at 20 km depth beneath seismic station AGIN, on the Anatolian plateau, while positive velocity gradients prevail elsewhere in eastern Turkey. Beneath station CSS, located in Cyprus, an anomalously slow layer is found in the uppermost mantle, which may indicate the presence of altered lithospheric material. Crustal P- and S-wave velocities beneath station D2, located in the northeastern portion of central Zagros, range between 5.2–6.2 and 3.2–3.8 km s -1 , respectively. Finally, in Oman, we find a Moho depth of 34.0 ± 1.0 km and 25.0 ± 1.0 to 30.0 ± 1.0 km beneath stations S02 and S04, respectively.

58 GEOSCIENCES↗
NASA NTRS1959

A Study of Oxidation of Hydrogen Based on Flashback of Hydrogen-Oxygen-Nitrogen Burner Flames

The flashback of hydrogen-oxygen-nitrogen flames was studied as a function of pressure, burner diameter, equivalence ratio, and oxidant strength. The results were treated on the assumption that the product of the critical boundary velocity gradient for flashback and the initial concentration of that reactant which is not in excess is proportional to a mean reaction rate associated with the flame zone. It was further assumed that this reaction rate can be expressed in terms of initial concentrations and flame temperature. Measurements at constant flame temperature yield orders of reaction with respect to hydrogen and oxygen. These do not vary with flame temperature. Measurements in which pressure is varied for several values of oxidant strength at constant equivalence ratio yield a total order of reaction and a function describing the dependence of the mean reaction rate on flame temperature. The total reaction order is independent of flame temperature and equal to the sum of the orders for hydrogen and oxygen. The dependence of the reaction rate on flame temperature cannot be described by a constant activation energy. The activation energy obtained apparently increases with flame temperature. Flashback results can be described by a single rate constant which is independent of equivalence ratio. Values were estimated for this rate constant as a function of flame temperature.

Fine, Burton D.↗
NASA NTRS2004

Stardust Dynamic Science at Wild 2: First Look

The Dynamic Science investigation on the STARDUST mission has been described previously. The data delivered by the STARDUST Project is multifold, but basically it consists of radio Doppler data from the Deep Space Network (DSN) and attitude control data (ACS) from the spacecraft. Doppler data were successfully recorded by JPL's Navigation System (closed-loop data) and also by its Radio Science System (open-loop data) at DSN stations DSS43 near Canberra Australia and at DSS14 at Goldstone California. Attitude control data were also successfully delivered to the Dynamic Science Team. Here we describe a preliminary analysis of the data. Beyond a closest approach distance of 150 km, a Doppler detection of a the Wild 2 nucleus mass was not expected. The current best estimate of the closest approach distance is 236.4 km, and as expected, any mass signal in the Doppler data is hopelessly buried in the noise. We have attempted to fit the data to a mass model with no success. However, analysis of the Doppler data and the ACS data for particle impacts on the spacecraft's Whipple shields is in progress, and will be reported at the meeting. The DSS43 closed-loop Doppler residuals are plotted as a function of time from the current best estimate of the time of Wild 2 closest approach, 2 January 2004, 19:43:11.7 UTC, Earth-receive time at the station.

Anderson, J. D.↗
NASA NTRS1998

A Piloted Simulation Study of Wake Turbulence on Final Approach

A piloted simulation study has been conducted in a research simulator to provide a means to estimate the effects of different levels of wake turbulence on final approach. A worst-case methodology was used to ensure conservative estimates. Fourteen airline pilots voluntarily participated in the study and flew almost 1000 approaches. The pilots rated the subjective severity of the disturbances using a special rating scale developed for this study. Several objective measures of the airplane/pilot response to the simulated wake turbulence were also made. All the data showed a large amount of variation between pilots and to a lesser extent for a given pilot. Therefore, the data were presented at 50, 70, 90 percentile levels as a function of vortex strength. The data allow estimates of the vortex strength for a given subjective or objective response and vice versa. The results of this study appear to be more conservative than the results of previous studies.

Stewart, Eric C.↗
DOE OSTI2024

Stochastic Averaging of Radiative Transfer Coefficients for Relativistic Electrons

Abstract Synchrotron emissivities, absorptivities, and Faraday rotation and conversion coefficients are needed in modeling a variety of astrophysical sources, including Event Horizon Telescope (EHT) sources. We develop a method for estimating transfer coefficients that exploits their linear dependence on the electron distribution function, decomposing the distribution function into a sum of parts each of whose emissivity can be calculated easily. We refer to this procedure as stochastic averaging and apply it in two contexts. First, we use it to estimate the emissivity of an isotropicκdistribution function with a high-energy cutoff. The resulting coefficients can be evaluated efficiently enough to be used directly in ray-tracing calculations, and we provide an example calculation. Second, we use stochastic averaging to assess the effect of subgrid turbulence on the volume-averaged emissivity and along the way provide a prescription for a turbulent emissivity. We find that for parameters appropriate to EHT sources turbulence reduces the emissivity slightly. In the infrared, turbulence can dramatically increase the emissivity.

Astronomy & Astrophysics↗
DOE OSTI2022

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δv, and of the interaction strength, U. We use this unique circumstance to establish a rigorous comparison between the individual contributions to the correlation energies stemming from the two theories in the {U, Δv} parameter space. Within this analysis of the Hubbard dimer, we observe a change in the sign of the HF kinetic correlation energy, compare the indirect repulsion energies, and derive an expression for the “traditional” correlation energy, i.e., the one that corrects the HF estimate, in a pure site-occupation function theory spirit [Eq. (45)]. Next, we test the performances of the Liu–Burke and the Seidl–Perdew–Levy functionals, which model the correlation energy based on its weak- and strong-interaction limit expansions and can be used for both the traditional and the KS correlation energies. Further, our results show that, in the Hubbard dimer setting, they typically work better for the HF reference, despite having been originally devised for KS. These conclusions are somewhat in line with prior assessments of these functionals on various chemical datasets. However, the Hubbard dimer model allows us to show the extent of the error that may occur in using the strong-interaction ingredient for the KS reference in place of the one for the HF reference, as has been carried out in most of the prior assessments.

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

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Semilocal density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture intermediate-range vdW effects responsible for equilibrium bonds between neighboring small closed-shell subsystems. The local density approximation (LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) underestimates it. The strongly constrained and appropriately normed (SCAN) meta-GGA often estimates it well. All of these semilocal functionals require an additive nonlocal correction such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture the long-range part. This work reports adsorption energies and the corresponding geometry of aromatic thiophene (C 4 H 4 S) bound to transition-metal surfaces. The adsorption process requires a genuine interplay of covalent and weak binding and requires a simultaneously accurate description of surface and adsorption energies with the correct prediction of the adsorption site. All these quantities must come from well-balanced short- and long-range correlation effects for a universally applicable method for weak interactions with chemical accuracy. Here, our methods indicate that the correct interplay is not present in any combination of recent meta-GGA's and rVV10. The simple short-range damping of the vdW correction scheme that is practically successful in the combination of GGA's and vdW approximations is less transferable in SCAN+rVV10 or in the revised version, revSCAN+rVV10. In addition, we present accurate random-phase-approximation-quality adsorption energies from a model based on the one of Zaremba and Kohn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Two-particle correlation functions in cluster perturbation theory: Hubbard spin susceptibilities

Cluster perturbation theory (CPT) is a computationally economic method commonly used to estimate the momentum- and energy-resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that effectively measure the single-particle Green's function, e.g., angle-resolved photoemission spectroscopy. However, many experimental observables are given by two-particle correlation functions. CPT can be extended to compute two-particle correlation functions by approximately solving the Bethe-Salpeter equation. We implement this method and focus on the transverse spin susceptibility, measurable via inelastic neutron scattering or with optical probes of atomic gases in optical lattices. Finally, we benchmark the method with the one-dimensional Fermi-Hubbard model by comparing with known results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗