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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Oxygen transport properties estimation by DSMC-CT simulations

Coupling DSMC simulations with classical trajectories calculations is emerging as a powerful tool to improve predictive capabilities of computational rarefied gas dynamics. The considerable increase of computational effort outlined in the early application of the method (Koura,1997) can be compensated by running simulations on massively parallel computers. In particular, GPU acceleration has been found quite effective in reducing computing time (Ferrigni,2012; Norman et al.,2013) of DSMC-CT simulations. The aim of the present work is to study rarefied Oxygen flows by modeling binary collisions through an accurate potential energy surface, obtained by molecular beams scattering (Aquilanti, et al.,1999). The accuracy of the method is assessed by calculating molecular Oxygen shear viscosity and heat conductivity following three different DSMC-CT simulation methods. In the first one, transport properties are obtained from DSMC-CT simulations of spontaneous fluctuation of an equilibrium state (Bruno et al, Phys. Fluids, 23, 093104, 2011). In the second method, the collision trajectory calculation is incorporated in a Monte Carlo integration procedure to evaluate the Taxman’s expressions for the transport properties of polyatomic gases (Taxman,1959). In the third, non-equilibrium zero and one-dimensional rarefied gas dynamic simulations are adopted and the transport properties are computed from the non-equilibrium fluxes of momentum and energy. The three methods provide close values of the transport properties, their estimated statistical error not exceeding 3%. The experimental values are slightly underestimated, the percentage deviation being, again, few percent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mixed quantum-classical equilibrium in global flux surface hopping

Global flux surface hopping (GFSH) generalizes fewest switches surface hopping (FSSH)—one of the most popular approaches to nonadiabatic molecular dynamics—for processes exhibiting superexchange. We show that GFSH satisfies detailed balance and leads to thermodynamic equilibrium with accuracy similar to FSSH. This feature is particularly important when studying electron-vibrational relaxation and phonon-assisted transport. By studying the dynamics in a three-level quantum system coupled to a classical atom in contact with a classical bath, we demonstrate that both FSSH and GFSH achieve the Boltzmann state populations. Thermal equilibrium is attained significantly faster with GFSH, since it accurately represents the superexchange process. GFSH converges closer to the Boltzmann averages than FSSH and exhibits significantly smaller statistical errors.

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

Higher certainty of the laser-induced damage threshold test with a redistributing data treatment

As a consequence of its statistical nature, the measurement of the laser-induced damage threshold holds always risks to over- or underestimate the real threshold value. As one of the established measurement procedures, the results of S-on-1 (and 1-on-1) tests outlined in the corresponding ISO standard 21 254 depend on the amount of data points and their distribution over the fluence scale. With the limited space on a test sample as well as the requirements on test site separation and beam sizes, the amount of data from one test is restricted. This paper reports on a way to treat damage test data in order to reduce the statistical error and therefore measurement uncertainty. Three simple assumptions allow for the assignment of one data point to multiple data bins and therefore virtually increase the available data base.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Solid-state hydrogen storage materials undergo complex phase transformations whose behavior are collectively determined by thermodynamic (e.g., Gibbs free energy), mechanical (e.g., lattice and elastic constants), and mass transport (e.g., diffusivity) properties. These properties depend on the reaction conditions and evolve continuously during (de)hydrogenation. Thus, they are difficult to measure in experiments. Because of this, past progress to improve solid-state hydrogen storage materials has been prolonged. Using PdH x as a representative example for interstitial metal hydride, we have recently applied molecular dynamics simulations to quantify hydrogen diffusion in the entire reaction space of temperature and composition. In this paper, we have further applied molecular dynamics simulations to obtain well-converged expressions for lattice constants, Gibbs free energies, and elastic constants of PdH x at various stages of the reaction. Finally, our studies confirm significant dependence of elastic constants on temperature and composition. Specifically, a new dynamic effect of hydrogen diffusion on elastic constants is discovered and discussed.

08 HYDROGEN↗
DOE OSTI2018

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

We introduce an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the technique for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. Furthermore, we perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient method for geometry optimization and molecular dynamics within AFQMC.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Deep potential generation scheme and simulation protocol for the Li 10 GeP 2 S 12 -type superionic conductors

We report solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-generation Li-ion batteries. Molecular dynamics could provide atomic scale information to understand the diffusion process of Li-ion in these superionic conductor materials. Here, we implement the deep potential generator to set up an efficient protocol to automatically generate interatomic potentials for Li 10 GeP 2 S 12 -type solid-state electrolyte materials (Li 10 GeP 2 S 12 , Li 10 SiP 2 S 12 , and Li 10 SnP 2 S 12 ). The reliability and accuracy of the fast interatomic potentials are validated. With the potentials, we extend the simulation of the diffusion process to a wide temperature range (300 K–1000 K) and systems with large size (~1000 atoms). Important technical aspects such as the statistical error and size effect are carefully investigated, and benchmark tests including the effect of density functional, thermal expansion, and configurational disorder are performed. The computed data that consider these factors agree well with the experimental results, and we find that the three structures show different behaviors with respect to configurational disorder. Our work paves the way for further research on computation screening of solid-state electrolyte materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real space of electron coordinates is carried out by the Monte Carlo (MC) method with the Metropolis sampling, whereas the MC integration in the imaginary-time domain is performed by the inverse-CDF (cumulative distribution function) method. The computational cost to reach a given relative statistical error for spatially compact but heavy molecules is observed to be no worse than cubic and possibly quadratic with the number of electrons or basis functions. This is a vast improvement over the quintic scaling of the conventional, deterministic second-order many-body perturbation method. The algorithm is also easily and efficiently parallelized with demonstrated 92% strong scalability going from 64 to 4096 processors for a fixed job size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Novel application of neutrinos to evaluate U.S. nuclear weapons performance

There is a growing realization that neutrinos can be used as a diagnostic tool to better understand the inner workings of a nuclear weapon. Robust estimates demonstrate that an Inverse Beta Decay (IBD) neutrino scintillation detector built at the Nevada Test Site with a 1000-ton active target mass at a standoff distance of 500 m would detect thousands of antineutrino events per nuclear test. This would provide less than 4% statistical error on the measured antineutrino rate and 5% error on antineutrino energy. Extrapolating this to an error on the test device explosive yield requires knowledge from evaluated nuclear databases, non-equilibrium fission rates, and assumptions on internal neutron fluxes. Initial calculations demonstrate that the total number of neutrinos emitted per fission in the first 10 3 s after a short pulse of 239 Pu fission is about a factor of two less than that from Pu fissioning under steady state conditions. Furthermore, there are significant energy spectral differences as a function of time after the pulse that must be considered. These and other model dependencies will be discussed in the paper. In the absence of nuclear weapons testing, many of the technical and theoretical challenges of a full nuclear test could be mitigated with a low cost smaller scale 20 ton fiducial mass IBD demonstration detector placed near a pulsed reactor. Potential reactors include the Texas A&M University TRIGA 1 GW–10 ms pulsed facility or the Sandia Annular Core Research Reactor. The short duty cycle and repeatability of pulses would provide critical real environment testing and measurements, which would be valuable for planning a possible real test shot in the future. Furthermore, the antineutrino rate as a function of time data would provide unique constraints on fission databases and model assumptions. Finally, there are impactful science drivers such as sensitive searches for ∼1 eV 2 sterile neutrinos and ∼MeV scale axions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Serpent and MCNP Calculations of the Energy Deposition in the Transformational Challenge Reactor

This paper focuses on the calculation of the energy deposition in the Transformational Challenge Reactor by two major Monte Carlo codes: Serpent and MCNP. The first software computation relies on Kinetic Energy Released per unit Mass (KERMA) factors while the second one relies on Q-values. The results from these two independent computation methodologies are in very good agreement; however, Serpent runs much faster than MCNP (for the same computational model) and allows for a detailed energy deposition distribution from a 1-mm-side square mesh with a relative statistical error between 0.5% and 1%. This detailed energy deposition is suitable for multiphysics analyses aimed at design optimizations. In order to calculate the energy deposition, Serpent needs enhanced ACE files (distributed by the software developers). Unlike other Monte Carlo software that uses inputs based on Python or Java languages, the Serpent input syntax is very similar to that of MCNP; a Python script can convert a MCNP input to a Serpent input in seconds. For simulations not requiring the calculation of the energy deposition, Serpent can also read nuclear data from MCNP ACE files, which eventually improves the comparison of the results of the two codes.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

A deep proper motion catalog within the Sloan digital sky survey footprint

A new proper motion catalog is presented, combining the Sloan Digital Sky Survey (SDSS) with second epoch observations in the r band within a portion of the SDSS imaging footprint. The new observations were obtained with the 90prime camera on the Steward Observatory Bok 90 inch telescope, and the Array Camera on the U.S. Naval Observatory, Flagstaff Station, 1.3 m telescope. The catalog covers 1098 square degrees to r = 22.0, an additional 1521 square degrees to r = 20.9, plus a further 488 square degrees of lesser quality data. Statistical errors in the proper motions range from 5 mas year{sup −1} at the bright end to 15 mas year{sup −1} at the faint end, for a typical epoch difference of six years. Systematic errors are estimated to be roughly 1 mas year{sup −1} for the Array Camera data, and as much as 2–4 mas year{sup −1} for the 90prime data (though typically less). The catalog also includes a second epoch of r band photometry.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A spectroscopic study of the extreme black widow PSR J1311–3430

We report on a series of spectroscopic observations of PSR J1311–3430, an extreme black-widow gamma-ray pulsar with a helium-star companion. In a previous study we estimated the neutron star mass as M{sub NS}=2.68±0.14 M{sub ⊙} (statistical error), based on limited spectroscopy and a basic (direct heating) light-curve model; however, much larger model-dependent systematics dominate the mass uncertainty. Our new spectroscopy reveals a range of complex source behavior. The variable He i companion wind emission lines can dominate broadband photometry, especially in red filters or near minimum brightness, and the wind flux should complete companion evaporation in a spin-down time. The heated companion face also undergoes dramatic flares, reaching ∼40,000 K over ∼20% of the star; this is likely powered by a magnetic field generated in the companion. The companion center-of-light radial velocity is now well measured with K{sub CoL}=615.4±5.1 km s{sup −1}. We detect non-sinusoidal velocity components due to the heated face flux distribution. Using our spectra to excise flares and wind lines, we generate substantially improved light curves for companion continuum fitting. We show that the inferred inclination and neutron star mass, however, remain sensitive to the poorly constrained heating pattern. The neutron star’s mass, M{sub NS}, is likely less than the direct heating value and could range as low as 1.8 M{sub ⊙} for extreme equatorial heating concentration. While we cannot yet pin down M{sub NS}, our data imply that an intrabinary shock reprocesses the pulsar emission and heats the companion. Improved spectra and, especially, models that include such shock heating are needed for precise parameter measurement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Measuring infrared surface brightness fluctuation distances with HST WFC3: Calibration and advice

We present new calibrations of the near-infrared (near-IR) surface brightness fluctuation (SBF) distance method for the F110W (J{sub 110}) and F160W (H{sub 160}) bandpasses of the Wide Field Camera 3 Infrared Channel (WFC3/IR) on the Hubble Space Telescope. The calibrations are based on data for 16 early-type galaxies in the Virgo and Fornax clusters observed with WFC3/IR and are provided as functions of both the optical (g{sub 475}−z{sub 850}) and near-infrared (J{sub 110}−H{sub 160}) colors. The scatter about the linear calibration relations for the luminous red galaxies in the sample is approximately 0.10 mag, corresponding to a statistical error of 5% in distance. Our results imply that the distance to any suitably bright elliptical galaxy can be measured with this precision out to about 80 Mpc in a single-orbit observation with WFC3/IR, making this a remarkably powerful instrument for extragalactic distances. The calibration sample also includes much bluer and lower-luminosity galaxies than previously used for IR SBF studies, revealing interesting population differences that cause the calibration scatter to increase for dwarf galaxies. Comparisons with single-burst population models show that as expected, the redder early-type galaxies contain old, metal-rich populations, while the bluer dwarf ellipticals contain a wider range of ages and lower metallicities than their more massive counterparts. Radial SBF gradients reveal that IR color gradients are largely an age effect; the bluer dwarfs typically have their youngest populations near their centers, while the redder giant ellipticals show only weak trends and in the opposite sense. Because of the population variations among bluer galaxies, distance measurements in the near-IR are best limited to red early-type galaxies. We conclude with some practical guidelines for using WFC3/IR to measure reliable SBF distances.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Specific absorbed fractions for a revised series of the UF/NCI pediatric reference phantoms: internal photon sources

Assessment of radiation absorbed dose to internal organs of the body from the intake of radionuclides, or in the medical setting through the injection of radiopharmaceuticals, is generally performed based upon reference biokinetic models or patient imaging data, respectively. Biokinetic models estimate the time course of activity localized to source organs. The time-integration of these organ activity profiles are then scaled by the radionuclide S-value, which defines the absorbed dose to a target tissue per nuclear transformation in various source tissues. S-values are computed using established nuclear decay information (particle energies and yields), and a parameter termed the specific absorbed fraction (SAF). The SAF is the ratio of the absorbed fraction—fraction of particle energy emitted in the source tissue that is deposited in the target tissue—and the target organ mass. While values of the SAF may be computed using patient-specific or individual-specific anatomic models, they have been more widely available through the use of computational reference phantoms. In this study, we report on an extensive series of photon SAFs computed in a revised series of the University of Florida and the National Cancer Institute pediatric reference phantoms which have been modified to conform to the specifications embodied in the ICRP reference adult phantoms of Publication 110 (e.g. organs modeled, organ ID numbers, blood contribution to elemental compositions). Following phantom anatomical revisions, photon radiation transport simulations were performed using MCNPX v2.7 in each of the ten phantoms of the series—male and female newborn, 1 year old, 5 year old, 10 year old, and 15 year old—for 60 different tissues serving as source and/or target regions. A total of 25 photon energies were considered from 10 keV to 10 MeV along a logarithm energy grid. Detailed analyses were conducted of the relative statistical errors in the Monte Carlo target tissue energy deposition tallies at low photon energies and over all energies for source–target combinations at large intra-organ separation distances. Based on these analyses, various data smoothing algorithms were employed, including multi-point weighted data smoothing, and log–log interpolation at low energies (1 keV and 5 keV) using limiting SAF values based upon target organ mass to bound the interpolation interval. The final dataset is provided in a series of ten electronic supplemental files in MS Excel format. Finally, the results of this study were further used as the basis for assessing the radiative component of internal electron source SAFs as described in our companion paper (Schwarz et al 2021) for this same pediatric phantom series.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Specific absorbed fractions for a revised series of the UF/NCI pediatric reference phantoms: internal electron sources

Assessment of radiation absorbed dose to internal organs of the body from the intake of radionuclides, or in the medical setting through the injection of radiopharmaceuticals, is generally performed based upon reference biokinetic models or patient imaging data, respectively. Biokinetic models estimate the time course of activity localized to source organs. The time-integration of these organ activity profiles are then scaled by the radionuclide S-value, which defines the absorbed dose to a target tissue per nuclear transformation in various source tissues. S-values are computed using established nuclear decay information (particle energies and yields), and a parameter termed the specific absorbed fraction (SAF). The SAF is the ratio of the absorbed fraction—fraction of particle energy emitted in the source tissue that is deposited in the target tissue—and the target organ mass. While values of the SAF may be computed using patient-specific or individual-specific anatomic models, they have been more widely available through the use of computational reference phantoms. In this study, we report on an extensive series of photon SAFs computed in a revised series of the University of Florida and the National Cancer Institute pediatric reference phantoms which have been modified to conform to the specifications embodied in the ICRP reference adult phantoms of Publication 110 (e.g. organs modeled, organ ID numbers, blood contribution to elemental compositions). Following phantom anatomical revisions, photon radiation transport simulations were performed using MCNPX v2.7 in each of the ten phantoms of the series—male and female newborn, 1 year old, 5 year old, 10 year old, and 15 year old—for 60 different tissues serving as source and/or target regions. A total of 25 photon energies were considered from 10 keV to 10 MeV along a logarithm energy grid. Detailed analyses were conducted of the relative statistical errors in the Monte Carlo target tissue energy deposition tallies at low photon energies and over all energies for source–target combinations at large intra-organ separation distances. Based on these analyses, various data smoothing algorithms were employed, including multi-point weighted data smoothing, and log–log interpolation at low energies (1 keV and 5 keV) using limiting SAF values based upon target organ mass to bound the interpolation interval. The final dataset is provided in a series of ten electronic supplemental files in MS Excel format. Finally, the results of this study were further used as the basis for assessing the radiative component of internal electron source SAFs as described in our companion paper (Schwarz et al 2021) for this same pediatric phantom series.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Suppressing the impact of a high tensor-to-scalar ratio on the temperature anisotropies

The BICEP2 collaboration has reported a strong B mode signal in the CMB polarization, which is well fit by a tensor-to-scalar ratio of r ≅ 0.2. This is greater than the upper limit r < 0.11 obtained from the temperature anisotropies under the assumption of a constant scalar spectral index n{sub s}. This discrepancy can be reduced once the statistical error and the contamination from polarized dust are accounted for. If however a large value for r will be confirmed, it will need to be reconciled with the temperature anisotropies data. The most advocated explanation involves a variation of n{sub s} with scales (denoted as running) that has a magnitude significantly greater than the generic slow roll predictions. We instead study the possibility that the large scale temperature anisotropies are not enhanced because of a suppression of the scalar power at large scales. Such a situation can be achieved for instance by a sudden change of the speed of the inflaton (by about 14%), and we show that it fits the temperature anisotropies and polarization data considerably better than a constant running (its χ{sup 2} improves by ∼ 7.5 over that of the constant running, at the cost of one more parameter). We also consider the possibility that the large scale temperature fluctuations are suppressed by an anti-correlation between tensor and scalar modes. Unfortunately, while such effect does affect the temperature fluctuations at large scales, it does not affect the temperature power spectrum and cannot, therefore, help in reconciling a large value of r with the limits from temperature fluctuations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The mass-sheet degeneracy and time-delay cosmography: analysis of the strong lens RXJ1131-1231

We present extended modelling of the strong lens system RXJ1131-1231 with archival data in two HST bands in combination with existing line-of-sight contribution and velocity dispersion estimates. Our focus is on source size and its influence on time-delay cosmography. We therefore examine the impact of mass-sheet degeneracy and especially the degeneracy pointed out by Schneider and Sluse (2013) [1] using the source reconstruction scale. We also extend on previous work by further exploring the effects of priors on the kinematics of the lens and the external convergence in the environment of the lensing system. Our results coming from RXJ1131-1231 are given in a simple analytic form so that they can be easily combined with constraints coming from other cosmological probes. We find that the choice of priors on lens model parameters and source size are subdominant for the statistical errors for H {sub 0} measurements of this systems. The choice of prior for the source is sub-dominant at present (2% uncertainty on H {sub 0}) but may be relevant for future studies. More importantly, we find that the priors on the kinematic anisotropy of the lens galaxy have a significant impact on our cosmological inference. When incorporating all the above modeling uncertainties, we find H {sub 0} = 86.6{sup +6.8}{sub -6.9} km s{sup -1} Mpc{sup -1}, when using kinematic priors similar to other studies. When we use a different kinematic prior motivated by Barnabè et al. (2012) [2] but covering the same anisotropic range, we find H {sub 0} = 74.5{sup +8.0}{sub -7.8} km s{sup -1} Mpc{sup -1}. This means that the choice of kinematic modeling and priors have a significant impact on cosmographic inferences. The way forward is either to get better velocity dispersion measures which would down weight the impact of the priors or to construct physically motivated priors for the velocity dispersion model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Prospects for annihilating Dark Matter towards Milky Way's dwarf galaxies by the Cherenkov Telescope Array

We derive the Cherenkov Telescope Array (CTA) sensitivity to dark matter (DM) annihilation in several primary channels, over a broad range of DM masses. These sensitivities are estimated when CTA is pointed towards a large sample of Milky Way's dwarf spheroidal galaxies (dSphs) with promising J -factors and small statistical uncertainties. This analysis neglects systematic uncertainties, which we estimate at the level of at least 1 dex. We also present sensitivities on the annihilation cross section from a combined analysis of 4 dSphs. We assess the CTA sensitivity by: i ) using, for each dSph, a recent determination of the J -factor and its statistical error; ii ) considering the most up-to-date cosmic ray background; and iii ) including both spatial and spectral terms in the likelihood analysis. We find that a joint spectral and spatial analysis improves the CTA sensitivity, in particular for primary channels with sharp features in the γ-ray energy spectrum and for dSphs with steep J -factor profiles, as deduced from the internal kinematics. The greatest sensitivities are obtained for observations of Ursa Minor among the classical dSphs and of Ursa Major II for ultra-faint dSphs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Line-of-sight effects in strong lensing: putting theory into practice

We present a simple method to accurately infer line of sight (LOS) integrated lensing effects for galaxy scale strong lens systems through image reconstruction. Our approach enables us to separate weak lensing LOS effects from the main strong lens deflector. We test our method using mock data and show that strong lens systems can be accurate probes of cosmic shear with a precision on the shear terms of ± 0.003 (statistical error) for an HST-like dataset. We apply our formalism to reconstruct the lens COSMOS 0038+4133 and its LOS. In addition, we estimate the LOS properties with a halo-rendering estimate based on the COSMOS field galaxies and a galaxy-halo connection. The two approaches are independent and complementary in their information content. We find that when estimating the convergence at the strong lens system, performing a joint analysis improves the measure by a factor of two compared to a halo model only analysis. Furthermore the constraints of the strong lens reconstruction lead to tighter constraints on the halo masses of the LOS galaxies. Joint constraints of multiple strong lens systems may add valuable information to the galaxy-halo connection and may allow independent weak lensing shear measurement calibrations.

79 ASTRONOMY AND ASTROPHYSICS↗