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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks

Energy-related descriptors in machine learning are a promising strategy to predict adsorption properties of metal–organic frameworks (MOFs) in the low-pressure regime. Interactions between hosts and guests in these systems are typically expressed as a sum of dispersion and electrostatic potentials. The energy landscape of dispersion potentials plays a crucial role in defining Henry’s constants for simple probe molecules in MOFs. To incorporate more information about this energy landscape, we introduce the Gaussian-approximated Lennard-Jones (GALJ) potential, which fits pairwise Lennard-Jones potentials with multiple Gaussians by varying their heights and widths. The GALJ approach is capable of replicating information that can be obtained from the original LJ potentials and enables efficient development of Gaussian integral (GI) descriptors that account for spatial correlations in the dispersion energy environment. GI descriptors would be computationally inconvenient to compute using the usual direct evaluation of the dispersion potential energy surface. Here, we show that these new GI descriptors lead to improvement in ML predictions of Henry’s constants for a diverse set of adsorbates in MOFs compared to previous approaches to this task.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Generation of a broad IR spectrum and N-soliton compression in a longitudinally inhomogeneous dispersion-shifted fibre

The propagation of N-soliton pulses in an optical fibre with slowly decreasing, shifted anomalous dispersion has been studied experimentally and theoretically. Using a generalised nonlinear Schrödinger equation, we have constructed an adequate numerical model for light propagation in such fibre. Using numerical simulation, we have shown that the use of dispersion-decreasing fibres ensures higher average dispersive radiation intensity and better uniformity of the supercontinuum spectrum. A reduction in the third-order dispersion of such fibres enables supercontinuum generation with a bandwidth exceeding that in homogeneous fibres by several hundred nanometres even in the case of a medium-power subpicosecond source. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The velocity dispersion profile of NGC 6388 from resolved-star spectroscopy: No evidence of a central cusp and new constraints on the black hole mass

By combining high spatial resolution and wide-field spectroscopy performed, respectively, with SINFONI and FLAMES at the ESO/VLT we measured the radial velocities of more than 600 stars in the direction of NGC 6388, a Galactic globular cluster which is suspected to host an intermediate-mass black hole. Approximately 55% of the observed targets turned out to be cluster members. The cluster velocity dispersion has been derived from the radial velocity of individual stars: 52 measurements in the innermost 2'', and 276 stars located between 18'' and 600''. The velocity dispersion profile shows a central value of ∼13 km s{sup –1}, a flat behavior out to ∼60'' and a decreasing trend outward. The comparison with spherical and isotropic models shows that the observed density and velocity dispersion profiles are inconsistent with the presence of a central black hole more massive than ∼2000 M {sub ☉}. These findings are at odds with recent results obtained from integrated light spectra, showing a velocity dispersion profile with a steep central cusp of 23-25 km s{sup –1} at r < 2'' and suggesting the presence of a black hole with a mass of ∼1.7 × 10{sup 4} M {sub ☉}. We also found some evidence of systemic rotation with amplitude A {sub rot} ∼ 8 km s{sup –1} in the innermost 2'' (0.13 pc), decreasing to A {sub rot} = 3.2 km s{sup –1} at 18'' < r < 160''.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A tale of two anomalies: Depletion, dispersion, and the connection between the stellar lithium spread and inflated radii on the pre-main sequence

We investigate lithium depletion in standard stellar models (SSMs) and main sequence (MS) open clusters, and explore the origin of the Li dispersion in young, cool stars of equal mass, age, and composition. We first demonstrate that SSMs accurately predict the Li abundances of solar analogs at the zero-age main sequence (ZAMS) within theoretical uncertainties. We then measure the rate of MS Li depletion by removing the [Fe/H]-dependent ZAMS Li pattern from three well-studied clusters, and comparing the detrended data. MS depletion is found to be mass-dependent, in the sense of more depletion at low mass. A dispersion in Li abundance at fixed T{sub eff} is nearly universal, and sets in by ∼200 Myr. We discuss mass and age dispersion trends, and the pattern is mixed. We argue that metallicity impacts the ZAMS Li pattern, in agreement with theoretical expectations but contrary to the findings of some previous studies, and suggest Li as a test of cluster metallicity. Finally, we argue that a radius dispersion in stars of fixed mass and age, during the epoch of pre-MS Li destruction, is responsible for the spread in Li abundances and the correlation between rotation and Li in young cool stars, most well known in the Pleiades. We calculate stellar models, inflated to match observed radius anomalies in magnetically active systems, and the resulting range of Li abundances reproduces the observed patterns of young clusters. We discuss ramifications for pre-MS evolutionary tracks and age measurements of young clusters, and suggest an observational test.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A clear age–velocity dispersion correlation in Andromeda’s stellar disk

The stellar kinematics of galactic disks are key to constraining disk formation and evolution processes. In this paper, for the first time, we measure the stellar age–velocity dispersion correlation in the inner 20 kpc (∼3.5 disk scale lengths) of M31 and show that it is dramatically different from that in the Milky Way (MW). We use optical Hubble Space Telescope/Advanced Camera for Surveys photometry of 5800 individual stars from the Panchromatic Hubble Andromeda Treasury survey and Keck/DEIMOS radial velocity measurements of the same stars from the Spectroscopic and Photometric Landscape of Andromeda’s Stellar Halo survey. We show that the average line-of-sight dispersion is a steadily increasing function of age exterior to R = 10 kpc, increasing from 30 km s{sup −1} for the main-sequence stars to 90 km s{sup −1} for the red giant branch stars. This monotonic increase implies that a continuous or recurring process contributed to the evolution of the disk. Both the slope and normalization of the dispersion versus age relation are significantly larger than in the MW, allowing for the possibility that the disk of M31 has had a more violent history than the disk of the MW, more in line with Λ cold dark matter predictions. We also find evidence for an inhomogeneous distribution of stars from a second kinematical component in addition to the dominant disk component. One of the largest and hottest high-dispersion patches is present in all age bins and may be the signature of the end of the long bar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MASSIVE AND NEWLY DEAD: DISCOVERY OF A SIGNIFICANT POPULATION OF GALAXIES WITH HIGH-VELOCITY DISPERSIONS AND STRONG BALMER LINES AT z {approx} 1.5 FROM DEEP KECK SPECTRA AND HST/WFC3 IMAGING

We present deep Keck/LRIS spectroscopy and Hubble Space Telescope/WFC3 imaging in the rest-frame optical for a sample of eight galaxies at z {approx} 1.5 with high photometrically determined stellar masses. The data are combined with five Very Large Telescope/X-Shooter spectra. We find that these 13 galaxies have high velocity dispersions, with a median of {sigma} = 301 km s{sup -1}. This high value is consistent with their relatively high stellar masses and compact sizes. We study their stellar populations using the strength of Balmer absorption lines, which are not sensitive to dust absorption. We find a large range in Balmer absorption strength, with many galaxies showing very strong lines indicating young ages. The median H{delta}{sub A} equivalent width, determined directly or inferred from the H10 line, is 5.4 A, indicating a luminosity-weighted age of {approx}1 Gyr. Although this value may be biased toward higher values because of selection effects, high-dispersion galaxies with such young ages are extremely rare in the local universe. Interestingly, we do not find a simple correlation with rest-frame U - V color: some of the reddest galaxies have very strong Balmer absorption lines, which may indicate the importance of multiple bursts of star formation. These results demonstrate that many high-dispersion galaxies at z {approx} 1.5 were recently quenched. This implies that there must be a population of star-forming progenitors at z {approx} 2 with high velocity dispersions or linewidths, which are notoriously absent from CO/H{alpha} selected surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Multiscale and Layer-Stripping Wave-Equation Dispersion Inversion of Rayleigh Waves

The iterative wave-equation dispersion inversion can suffer from the local minimum problem when inverting seismic data from complex Earth models. We develop a multiscale, layer-stripping method to alleviate the local minimum problem of wave-equation dispersion inversion of Rayleigh waves and improve the inversion robustness. We first invert the high-frequency and near-offset data for the shallow S-velocity model, and gradually incorporate the lower-frequency components of data with longer offsets to reconstruct the deeper regions of the model. We use a synthetic model to illustrate the local minima problem of wave-equation dispersion inversion and how our multiscale and layer-stripping wave-equation dispersion inversion method can mitigate the problem. Here, we demonstrate the efficacy of our new method using field Rayleigh-wave data.

58 GEOSCIENCES↗
DOE OSTI2020

In situ liquid SEM imaging analysis revealing particle dispersity in aqueous solutions

A quantitative description on dispersity of boehmite (γ-AlOOH) particles, a key component for waste slurry at Hanford sites, can provide useful knowledge for understanding various physicochemical nature of the waste. In this work, in situ liquid scanning electron microscopy (SEM) was used to evaluate the dispersity of particles in aqueous conditions using a microfluidic sample holder, System for Analysis at Liquid Vacuum Interface (SALVI). Secondary electron (SE) images and image analyses were performed to determine particle centroid locations and the distance to the nearest neighbour particle centroid, providing reliable rescaled interparticle distances as a function of ionic strength in acidic and basic conditions. Our finding of the particle dispersity is consistent with physical insights from corresponding particle interactions under physicochemical conditions, demonstrating delicate changes in dispersity of boehmite particles based on novel in situ liquid SEM imaging and analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Influence of source batch S{sub K} dispersion on dosimetry for prostate cancer treatment with permanent implants

Purpose: In clinical practice, specific air kerma strength (S{sub K}) value is used in treatment planning system (TPS) permanent brachytherapy implant calculations with {sup 125}I and {sup 103}Pd sources; in fact, commercial TPS provide only one S{sub K} input value for all implanted sources and the certified shipment average is typically used. However, the value for S{sub K} is dispersed: this dispersion is not only due to the manufacturing process and variation between different source batches but also due to the classification of sources into different classes according to their S{sub K} values. The purpose of this work is to examine the impact of S{sub K} dispersion on typical implant parameters that are used to evaluate the dose volume histogram (DVH) for both planning target volume (PTV) and organs at risk (OARs). Methods: The authors have developed a new algorithm to compute dose distributions with different S{sub K} values for each source. Three different prostate volumes (20, 30, and 40 cm{sup 3}) were considered and two typical commercial sources of different radionuclides were used. Using a conventional TPS, clinically accepted calculations were made for {sup 125}I sources; for the palladium, typical implants were simulated. To assess the many different possible S{sub K} values for each source belonging to a class, the authors assigned an S{sub K} value to each source in a randomized process 1000 times for each source and volume. All the dose distributions generated for each set of simulations were assessed through the DVH distributions comparing with dose distributions obtained using a uniform S{sub K} value for all the implanted sources. The authors analyzed several dose coverage (V{sub 100} and D{sub 90}) and overdosage parameters for prostate and PTV and also the limiting and overdosage parameters for OARs, urethra and rectum. Results: The parameters analyzed followed a Gaussian distribution for the entire set of computed dosimetries. PTV and prostate V{sub 100} and D{sub 90} variations ranged between 0.2% and 1.78% for both sources. Variations for the overdosage parameters V{sub 150} and V{sub 200} compared to dose coverage parameters were observed and, in general, variations were larger for parameters related to {sup 125}I sources than {sup 103}Pd sources. For OAR dosimetry, variations with respect to the reference D{sub 0.1cm{sup 3}} were observed for rectum values, ranging from 2% to 3%, compared with urethra values, which ranged from 1% to 2%. Conclusions: Dose coverage for prostate and PTV was practically unaffected by S{sub K} dispersion, as was the maximum dose deposited in the urethra due to the implant technique geometry. However, the authors observed larger variations for the PTV V{sub 150}, rectum V{sub 100}, and rectum D{sub 0.1cm{sup 3}} values. The variations in rectum parameters were caused by the specific location of sources with S{sub K} value that differed from the average in the vicinity. Finally, on comparing the two sources, variations were larger for {sup 125}I than for {sup 103}Pd. This is because for {sup 103}Pd, a greater number of sources were used to obtain a valid dose distribution than for {sup 125}I, resulting in a lower variation for each S{sub K} value for each source (because the variations become averaged out statistically speaking)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

On the Physical Meaning of Disperse Parameters of Frequency Dependence of Dielectric Permittivity in the Havriliak–Negami Model

This paper is devoted to an analysis of the frequency dispersion of dielectric permittivity in order to establish the physical meaning of the dispersion parameters α and β in the Havriliak–Negami model. It is found that parameter α is associated with the spectrum broadening of relaxation time τ. Examples with the appearance of a dispersion with parameter α of about 0.4 and 0.7 are presented. A conclusion is drawn that disorder creates a broadening of the relaxation times. Dispersion parameters α and β are introduced to preserve the unified relaxation time. The possibility of the analysis of experimental results on the basis of the Debye model in order to obtain the relaxation time distribution and determine parameters α and β according to the log(τ{sub HN}/τ) chart is shown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Dispersion of Dielectric Permittivity in a Nanocrystalline Cellulose–Triglycine Sulfate Composite at Low and Ultralow Frequencies

The dispersion of dielectric permittivity in nanocrystalline cellulose–triglycine sulfate composites is studied in the range of frequencies from 10{sup –3} to 10{sup 6} Hz, at temperatures varying from room temperature to the temperature of phase transition in this composite (54°C), in weak electric fields (1 V cm{sup –1}). Two behaviors for the dielectric dispersion are identified in the studied frequency range: at ultralow frequencies (10{sup –3}–10 Hz), the dispersion is due to Maxwell–Wagner polarization, while at higher frequencies (10–10{sup 6} Hz), the dispersion is due to the movement of domain walls in the embedded triglycine sulfate crystallites. An additional peak in the temperature-dependent profiles of dielectric permittivity is detected at lower temperatures in freshly prepared samples of the considered composite; we associate it with the presence of residual water in these samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dispersive corrections in elastic electron-nucleus scattering: an investigation in the intermediate energy regime and their impact on the nuclear matter

Measurements of elastic electron scattering data within the past decade have highlighted two-photon exchange contributions as a necessary ingredient in theoretical calculations to precisely evaluate hydrogen elastic scattering cross sections. This correction can modify the cross section at the few percent level. In contrast, dispersive effects can cause significantly larger changes from the Born approximation. The purpose of this experiment is to extract the carbon-12 elastic cross section around the first diffraction minimum, where the Born term contributions to the cross section are small to maximize the sensitivity to dispersive effects. The analysis uses the LEDEX data from the high resolution Jefferson Lab Hall A spectrometers to extract the cross sections near the first diffraction minimum of 12 C at beam energies of 362 MeV and 685 MeV. The results are in very good agreement with previous world data, although with less precision. The average deviation from a static nuclear charge distribution expected from linear and quadratic fits indicate a 30.6% contribution of dispersive effects to the cross section at 1 GeV. The magnitude of the dispersive effects near the first diffraction minimum of 12 C has been confirmed to be large with a strong energy dependence and could account for a large fraction of the magnitude for the observed quenching of the longitudinal nuclear response. These effects could also be important for nuclei radii extracted from parity-violating asymmetries measured near a diffraction minimum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Secondary dispersal driven by overland flow in drylands: Review and mechanistic model development

Seed dispersal alters gene flow, reproduction, migration and ultimately spatial organization of dryland ecosystems. Because many seeds in drylands lack adaptations for long-distance dispersal, seed transport by secondary processes such as tumbling in the wind or mobilization in overland flow plays a dominant role in determining where seeds ultimately germinate. Here, recent developments in modeling runoff generation in spatially complex dryland ecosystems are reviewed with the aim of proposing improvements to mechanistic modeling of seed dispersal processes. The objective is to develop a physically-based yet operational framework for determining seed dispersal due to surface runoff, a process that has gained recent experimental attention. A Buoyant OBject Coupled Eulerian – Lagrangian Closure model (BOB-CELC) is proposed to represent seed movement in shallow surface flows. The BOB-CELC is then employed to investigate the sensitivity of seed transport to landscape and storm properties and to the spatial configuration of vegetation patches interspersed within bare earth. The potential to simplify seed transport outcomes by considering the limiting behavior of multiple runoff events is briefly considered, as is the potential for developing highly mechanistic, spatially explicit models that link seed transport, vegetation structure and water movement across multiple generations of dryland plants

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Anomalous dispersion in coupled surface plasmons and excitons

We studied dispersion in Rhodamine laser dyes in the Kretschmann geometry and found (i) multi-branch “staircase” dispersion curves in singly doped and double doped PMMA polymer, (ii) emergence of the new dispersion “fork” branch, (iii) unparallel dispersion and coupling in the mixture of two different dyes, and (iv) effect of high dye concentration on strong coupling without metal.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Air Dispersion Modeling for the INL Application for a Synthetic Minor Sitewide Air Quality Permit to Construct with a Facility Emission Cap Component

The Department of Energy Idaho Operations Office (DOE-ID) is applying for a synthetic minor, Sitewide, air quality permit to construct (PTC) with a facility emission cap (FEC) component from the Idaho Department of Environmental Quality (DEQ) for Idaho National Laboratory (INL) to limit its potential to emit to less than major facility limits for criteria air pollutants (CAPs) and hazardous air pollutants (HAPs) regulated under the Clean Air Act. This document is supplied as an appendix to the application, Idaho National Laboratory Application for a Synthetic Minor Sitewide Air Quality Permit to Construct with a Facility Emissions Cap Component, hereafter referred to as “permit application” (DOE-ID 2015). Air dispersion modeling was performed as part of the permit application process to demonstrate pollutant emissions from the INL will not cause a violation of any ambient air quality standards. This report documents the modeling methodology and results for the air dispersion impact analysis. All CAPs regulated under Section 109 of the Clean Air Act were modeled with the exception of lead (Pb) and ozone, which are not required to be modeled by DEQ. Modeling was not performed for toxic air pollutants (TAPs) as uncontrolled emissions did not exceed screening emission levels for carcinogenic and non-carcinogenic TAPs. Modeling for CAPs was performed with the EPA approved AERMOD dispersion modeling system (Version 14134) (EPA 2004a) and five years (2000-2004) of meteorological data. The meteorological data set was produced with the companion AERMET model (Version 14134) (EPA 2004b) using surface data from the Idaho Falls airport, and upper-air data from Boise International Airport supplied by DEQ. Onsite meteorological data from the Grid 3 Mesonet tower located near the center of the INL (north of INTEC) and supplied by the local National Oceanic and Atmospheric Administration (NOAA) office was used for surface wind directions and wind speeds. Surface data (i.e., land use data that defines roughness, albedo, Bowen ratio, and other parameters) were processed using the AERSURFACE utility (Version 13016) (EPA 2013). Emission sources were modeled as point sources using actual stack locations and dimensions. Emissions, flow rates and exit temperatures were based on the design operating capacity of each source. All structures close enough to produce an area of wake effect were included for all sources. For multi-tiered structures, the heights of the tiers were included or the entire building height was assumed to be equal to the height of the tallest tier. Concentrations were calculated at 1,352 receptor locations provided by DEQ. All receptors were considered for each pollutant and averaging period. Maximum modeled CAP concentrations summed with average background concentration values were presented and compared to National Ambient Air Quality Standards (NAAQS). The background concentration values used were obtained using the Washington State University’s Laboratory for Atmospheric Research North West Airquest web-based retrieval tool (http://lar.wsu.edu/nw airquest/lookup.html). The air dispersion modeling results show the maximum impacts for CAPs are less than applicable standards and demonstrate the INL will not cause a violation of any ambient air quality standards.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Carbide Nanoparticle Dispersion Techniques for Metal Powder Metallurgy

Nanoparticles (NP) embedded into a matrix material have been shown to improve mechanical properties such as strength, hardness, and wear-resistance. However, the tendency of NPs to agglomerate in the powder mixing process is a major concern. This study investigates five different mechanochemical processing (MCP) routes to mitigate agglomeration to achieve a uniform dispersion of ZrC NPs in an Fe-based metal matrix composite. Our results suggest that MCP with only process controlling agents is ineffective in avoiding aggregation of these NPs. Instead, the uniformity of the carbide NP dispersion is achieved by pre-dispersing the NPs under ultrasonication using suitable surfactants followed by mechanically mixing of the NPs with iron powders in an alcohol solvent which is then dried. High-energy MCP is then used to embed the NPs within the powders. These collective steps resulted in a uniform dispersion of ZrC in the sintered (consolidated) Fe sample.

08 HYDROGEN↗
DOE OSTI2023

Dispersion Caused by the Penetration Effect in X-ray Compressors

Chirped X-ray pulse compression is a promising approach for generating ultra-short X-ray free electron laser (XFEL) pulses. The design of X-ray pulse compressors requires the careful control of group delay dispersion (GDD), which plays a critical role in achieving optimal compression. However, the penetration dispersion of crystals and multilayers can induce an extra GDD, which may result in over-compression or under-compression. In this study, we investigate the penetration dispersion of crystals and multilayers theoretically and numerically. Our results indicate that the extra GDD induced by the penetration effect increases as the bandwidth of the rocking curve decreases. Moreover, the extra GDD is nonlinear and can be mitigated by optimizing the configuration of X-ray pulse compressors. This work provides insights into the dispersion compensation and configuration optimization of X-ray pulse compressors, which are essential for generating ultra-short XFEL pulses.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

GRAVITATIONAL CONTRACTION VERSUS SUPERNOVA DRIVING AND THE ORIGIN OF THE VELOCITY DISPERSION–SIZE RELATION IN MOLECULAR CLOUDS

Molecular cloud (MC) observations show that clouds have non-thermal velocity dispersions that scale with the cloud size as σ ∝ R {sup 1/2} at a constant surface density, and for varying surface density scale with both the cloud’s size and surface density, σ {sup 2} ∝ R Σ. The energy source driving these chaotic motions remains poorly understood. We describe the velocity dispersions observed in a cloud population formed in a numerical simulation of a magnetized, stratified, supernova (SN)-driven, interstellar medium, including diffuse heating and radiative cooling, before and after we include the effects of the self-gravity of the gas. We compare the relationships between velocity dispersion, size, and surface density measured in the simulated cloud population to those found in observations of Galactic MCs. Our simulations prior to the onset of self-gravity suggest that external SN explosions alone do not drive turbulent motions of the observed magnitudes within dense clouds. On the other hand, self-gravity induces non-thermal motions as gravitationally bound clouds begin to collapse in our model, approaching the observed relations between velocity dispersion, size, and surface density. Energy conservation suggests that the observed behavior is consistent with the kinetic energy being proportional to the gravitational energy. However, the clouds in our model show no sign of reaching a stable equilibrium state at any time, even for strongly magnetized clouds. We conclude that gravitationally bound MCs are always in a state of gravitational contraction and their properties are a natural result of this chaotic collapse. In order to agree with observed star formation efficiencies, this process must be terminated by the early destruction of the clouds, presumably from internal stellar feedback.

79 ASTRONOMY AND ASTROPHYSICS↗