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NASA NTRS1982

Software simulations of the detection of rapidly moving asteroids by a charge-coupled device

A rendezvous of an unmanned probe to an earth-approaching asteroid has been given a high priority in the planning of interplanetary missions for the 1990s. Even without a space mission, much could be learned about the history of asteroids and comet nuclei if more information were available concerning asteroids with orbits which cross or approach the orbit of earth. It is estimated that the total number of earth-crossers accessible to ground-based survey telescopes should be approximately 1000. However, in connection with the small size and rapid angular motion expected of many of these objects an average of only one object is discovered per year. Attention is given to the development of the software necessary to distinguish such rapidly moving asteroids from stars and noise in continuously scanned CCD exposures of the night sky. Model and input parameters are considered along with detector sensitivity, aspects of minimum detectable displacement, and the point-spread function of the CCD.

Mcmillan, R. S.↗

DOE OSTI2015

Communication: Probing anomalous diffusion in frequency space

Anomalous diffusion processes are usually detected by analyzing the time-dependent mean square displacement of the diffusing particles. The latter evolves asymptotically as W(t) ∼ 2D{sub α}t{sup α}, where D{sub α} is the fractional diffusion constant and 0 < α < 2. In this article we show that both D{sub α} and α can also be extracted from the low-frequency Fourier spectrum of the corresponding velocity autocorrelation function. This offers a simple method for the interpretation of quasielastic neutron scattering spectra from complex (bio)molecular systems, in which subdiffusive transport is frequently encountered. The approach is illustrated and validated by analyzing molecular dynamics simulations of molecular diffusion in a lipid POPC bilayer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Probing baryonic processes and gastrophysics in the formation of the Milky Way dwarf satellites. I. Metallicity distribution properties

The Milky Way (MW) dwarf satellites, as the smallest galaxies discovered in the present-day universe, are potentially powerful probes to various baryonic processes in galaxy formation occurring in the early universe. In this paper, we study the chemical properties of the stars in the dwarf satellites around the MW-like host galaxies, and explore the possible effects of several baryonic processes, including supernova (SN) feedback, the reionization of the universe, and H{sub 2} cooling, and how current and future observations may put some constraints on these processes. We use a semianalytical model to generate MW-like galaxies, for which a fiducial model can reproduce the luminosity function and the stellar metallicity-stellar mass correlation of the MW dwarfs. Using the simulated MW-like galaxies, we focus on investigating three metallicity properties of their dwarfs: the stellar metallicity-stellar mass correlation of the dwarf population, and the metal-poor and metal-rich tails of the stellar metallicity distribution in individual dwarfs. We find that (1) the slope of the stellar metallicity-stellar mass correlation is sensitive to the SN feedback strength and the reionization epoch; (2) the extension of the metal-rich tails is mainly sensitive to the SN feedback strength; (3) the extension of the metal-poor tails is mainly sensitive to the reionization epoch; (4) none of the three chemical properties are sensitive to the H{sub 2} cooling process; and (5) a comparison of our model results with the current observational slope of the stellar metallicity-stellar mass relation suggests that the local universe is reionized earlier than the cosmic average, local sources may have a significant contribution to the reionization in the local region, and an intermediate to strong SN feedback strength is preferred. Future observations of metal-rich and metal-poor tails of stellar metallicity distributions will put further constraints on the SN feedback and the reionization processes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

PROBING THE ROTATION OF CORE-COLLAPSE SUPERNOVA WITH A CONCURRENT ANALYSIS OF GRAVITATIONAL WAVES AND NEUTRINOS

The next time a core-collapse supernova (SN) explodes in our galaxy, various detectors will be ready and waiting to detect its emissions of gravitational waves (GWs) and neutrinos. Current numerical simulations have successfully introduced multi-dimensional effects to produce exploding SN models, but thus far the explosion mechanism is not well understood. In this paper, we focus on an investigation of progenitor core rotation via comparison of the start time of GW emission and that of the neutronization burst. The GW and neutrino detectors are assumed to be, respectively, the KAGRA detector and a co-located gadolinium-loaded water Cherenkov detector, either EGADS or GADZOOKS!. Our detection simulation studies show that for a nearby SN (0.2 kpc) we can confirm the lack of core rotation close to 100% of the time, and the presence of core rotation about 90% of the time. Using this approach there is also the potential to confirm rotation for considerably more distant Milky Way SN explosions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Probing circular polarization and magnetic field structure in active galactic nuclei

The composition and magnetic field morphology of relativistic jets can be studied using circular polarization (CP) measurement. Recent three-dimensional relativistic magnetohydrodynamic (3D RMHD) simulations coupled with radiative transfer (RT) calculations make strong predictions about the level (and morphology) of the jet’s CP emission. These simulations show that the sign of CP and the electric vector position angle (EVPA) are both sensitive to the jet’s magnetic field morphology within the radio core. We probe this theory by exploring whether the jet’s radio core EVPA orientation is consistent with the observed sign of the core CP in deep full-track polarimetric observations. Based on a selection of sources from earlier MOJAVE observations, we aim to probe the nature of linear polarization (LP) and CP in the innermost regions of jets from a small sample of nine blazars. This sample includes sources that have exhibited: (i) positive CP; (ii) negative CP; or (iii) positive and negative CP simultaneously in the radio core region. By coupling deep polarimetric observations of a carefully selected sample of blazars with state-of-the-art RMHD and RT calculations, we hope to gain a deeper understanding of the physics of blazar jets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

THE DENSITY PROFILES OF MASSIVE, RELAXED GALAXY CLUSTERS. I. THE TOTAL DENSITY OVER THREE DECADES IN RADIUS

Clusters of galaxies are excellent locations to probe the distribution of baryons and dark matter (DM) over a wide range of scales. We study a sample of seven massive (M {sub 200} = 0.4-2 Multiplication-Sign 10{sup 15} M {sub Sun }), relaxed galaxy clusters with centrally located brightest cluster galaxies (BCGs) at z = 0.2-0.3. Using the observational tools of strong and weak gravitational lensing, combined with resolved stellar kinematics within the BCG, we measure the total radial density profile, comprising both dark and baryonic matter, over scales of {approx_equal} 3-3000 kpc. We present Keck spectroscopy yielding seven new spectroscopic redshifts of multiply imaged sources and extended stellar velocity dispersion profiles of the BCGs. Lensing-derived mass profiles typically agree with independent X-ray estimates within {approx_equal} 15%, suggesting that departures from hydrostatic equilibrium are small and that the clusters in our sample (except A383) are not strongly elongated or compressed along the line of sight. The inner logarithmic slope {gamma}{sub tot} of the total density profile measured over r/r {sub 200} = 0.003-0.03, where {rho}{sub tot}{proportional_to}r{sup -{gamma}{sub t}{sub o}{sub t}}, is found to be nearly universal, with a mean ({gamma}{sub tot}) = 1.16 {+-} 0.05(random){sup +0.05} {sub -0.07} (systematic) and an intrinsic scatter {sigma}{sub {gamma}} < 0.13 (68% confidence). This is further supported by the very homogeneous shape of the observed velocity dispersion profiles, which are mutually consistent after a simple scaling. Remarkably, this slope agrees closely with high-resolution numerical simulations that contain only DM, despite the significant contribution of stellar mass on the scales we probe. The Navarro-Frenk-White profile characteristic of collisionless cold DM is a better description of the total mass density at radii {approx}> 5-10 kpc than that of DM alone. Hydrodynamical simulations that include baryons, cooling, and feedback currently provide a poorer match. We discuss the significance of our findings for understanding the physical processes governing the assembly of BCGs and cluster cores, particularly the influence of baryons on the inner DM halo.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Non-Empirical and Self-Interaction Corrections for DFTB: Towards Accurate Quantum Simulations for Large Mesoscale Systems (Final Report)

This project was comprised of two complementary (but parallel) thrusts: (1) implementing massively-parallelized computing hardware (with new computational hardware that may replace GPUs) in the density functional tight binding (DFTB) approach and (2) developing new capabilities in DFTB to calculate the electronic structure and dynamics of large chemical systems. While classical molecular dynamics can handle hundreds of thousands of atoms, it cannot provide a first-principles based description of chemical systems at the quantum level. At the other extreme, conventional Kohn-Sham DFT methods can probe the true quantum mechanical nature of chemical systems; however, these methods cannot tackle the large sizes and length scales relevant to dynamics simulations of realistic systems. The DFTB formalism utilized in this project provides a viable approach for probing these large systems at a quantum mechanical level of detail. However, to utilize the DFTB approach for accurate calculations of electronic properties, it is crucial to incorporate quantum-based corrections in DFTB since exchange-correlation effects can still remain very strong in these large systems. At the same time, enhancing the computational efficiency of DFTB is also essential since optimal computational performance is required for addressing the large size scales associated with realistic chemical systems. As such, the new non-empirical corrections and computing hardware enhancements implemented in this project will enable accurate and computationally efficient approaches to directly probe electronic properties in these large, complex systems.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Formation of Double Neutron Star Systems

Double neutron star (DNS) systems represent extreme physical objects and the endpoint of an exotic journey of stellar evolution and binary interactions. Large numbers of DNS systems and their mergers are anticipated to be discovered using the Square Kilometre Array searching for radio pulsars, and the high-frequency gravitational wave detectors (LIGO/VIRGO), respectively. Here we discuss all key properties of DNS systems, as well as selection effects, and combine the latest observational data with new theoretical progress on various physical processes with the aim of advancing our knowledge on their formation. We examine key interactions of their progenitor systems and evaluate their accretion history during the high-mass X-ray binary stage, the common envelope phase, and the subsequent Case BB mass transfer, and argue that the first-formed NSs have accreted at most ∼0.02 M{sub ⊙}. We investigate DNS masses, spins, and velocities, and in particular correlations between spin period, orbital period, and eccentricity. Numerous Monte Carlo simulations of the second supernova (SN) events are performed to extrapolate pre-SN stellar properties and probe the explosions. All known close-orbit DNS systems are consistent with ultra-stripped exploding stars. Although their resulting NS kicks are often small, we demonstrate a large spread in kick magnitudes that may, in general, depend on the past interaction history of the exploding star and thus correlate with the NS mass. We analyze and discuss NS kick directions based on our SN simulations. Finally, we discuss the terminal evolution of close-orbit DNS systems until they merge and possibly produce a short γ-ray burst.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1990

Noise of a simulated installed model counterrotation propeller at angle-of-attack and takeoff/approach conditions

Acoustic results for two model counterrotation propellers are presented. The propellers were tested over a range of rotational speeds and propeller axis angles of attack in both the baseline configuration and the installed configuration consisting of a simulated upstream nacelle support pylon and fuselage section. Acoustic data were taken with a polar microphone probe attached to the downstream propeller housing, capable of surveying directivities at several azimuthal locations. The forward and aft rotor power coefficients and fundamental rotor-alone tone levels are found to be directly controlled by propeller axis angle of attack. The second-order rotor-alone tones are strongly influenced by the upstream pylon wake at 80 percent speed; however, rotor-alone mechanisms control the tone level at 90 percent speed, while rotor-rotor interaction tones are essentially unaffected by the presence of the simulated installation.

Woodward, Richard P.↗

DOE OSTI2014

Pump and probe spectroscopy with continuous wave quantum cascade lasers

This paper details infra-red pump and probe studies on nitric oxide conducted with two continuous wave quantum cascade lasers both operating around 5 μm. The pump laser prepares a velocity selected population in a chosen rotational quantum state of the v = 1 level which is subsequently probed using a second laser tuned to a rotational transition within the v = 2 ← v = 1 hot band. The rapid frequency scan of the probe (with respect to the molecular collision rate) in combination with the velocity selective pumping allows observation of marked rapid passage signatures in the transient absorption profiles from the polarized vibrationally excited sample. These coherent transient signals are influenced by the underlying hyperfine structure of the pump and probe transitions, the sample pressure, and the coherent properties of the lasers. Pulsed pump and probe studies show that the transient absorption signals decay within 1 μs at 50 mTorr total pressure, reflecting both the polarization and population dephasing times of the vibrationally excited sample. The experimental observations are supported by simulation based upon solving the optical Bloch equations for a two level system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Modest set of simulations of local-type primordial non-Gaussianity in the DESI era

A measurement of a primordial non-Gaussianity (PNG) signal through late- or early-Universe probes has the potential to transform our understanding of the physics of the primordial Universe. While large-scale structure observables in principle contain vital information, interpreting these measurements is challenging due to poorly understood astrophysical effects. Luckily, N-body simulations, such as the abacuspng set presented in this study, consisting of 9 boxes, each of size L box = 2 Gpc/h and particle mass of 1.01 × 10 10 M ⊙ /h, provide a viable path forward. As validation, we find good agreement between the simulations and our expectations from one-loop perturbation theory (PT) and the "separate universe" method for the matter bispectrum, matter power spectrum and the halo bias parameter associated with PNG, b φ . As a science application, here we investigate the link between halo assembly bias and b φ for halo properties known to play a vital role in accurately predicting galaxy clustering: concentration, shear (environment), and accretion rate. We find a strong response for all three parameters, suggesting that the connection between b φ and the assembly history of halos needs to be taken into account by future PNG analyses. We further perform the first study of the b φ parameter from fits to early DESI data of the luminous red galaxy (LRG) and quasistellar object (QSO) samples and comment on the effect on f NL constraints for the allowed galaxy-halo models (note that σ[f NL ]∝ $\frac{σ[b_φ]}{b_φ}$). We find that the error on f NL is 15, 8, 7 for the LRGs at z = 0.5 and z = 0.8 and QSOs at z = 1.4, respectively, suggesting that a thorough understanding of galaxy assembly bias is warranted so as to perform robust high-precision analysis of local-type PNG with future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Using ultra-fast spectroscopy to probe the excited state dynamics of a reported highly efficient thermally activated delayed fluorescence chromophore

Multiple ultrafast spectroscopic techniques and quantum chemical simulations (QCS) were used to investigate the excited state dynamics of BCC-TPTA. This organic chromophore is believed to possess excited state dynamics governed by a thermally activated delayed fluorescence (TADF) mechanism with a reported internal quantum efficiency (η IQE ) of 84%. In addition, a significant enhancement in its quantum yield (Φ) in solution after purging oxygen has been reported. This Φ enhancement has been widely accepted as due to a delayed fluorescence process occurring on the μs time-scale. The spectroscopic measurements were carried out both in solution and blended films, and from fs to μs time-scales. The excited state dynamics of Rhodamine B and Ir(BT) 2 (acac) were also probed for comparison. Investigations in the absence of oxygen were also carried out. Our time-correlated single photon counting (TCSPC) measurements revealed a lack of a long-lived emissive lifetime for BCC-TPTA in any of the media tested. Our ns transient absorption spectroscopy (ns TAS) experiments revealed that BCC-TPTA does not possess triplet transient states that could be linked to a delayed fluorescence process. Instead, the evidence obtained from our spectroscopic tools suggests that BCC-TPTA has the excited state dynamics of a typical fluorescence chromophore and that just comparing the Φ difference before and after purging oxygen from the solution is not an accurate method to claim excited state dynamics governed by a delayed fluorescence mechanism. Consequently, we believe that previous studies, in which the photo-physics of organic chromophores with TADF characteristics are reported, may have overlooked the influence of the host materials on the obtained optical properties in blended films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Non destructive technique for cracks detection by an eddy current in differential mode for steel frames

In this paper, a nondestructive technique is used as a tool to control cracks and microcracks in materials. A simulation by a numerical approach such as the finite element method is employed to detect cracks and eventually; to study their propagation using a crucial parameter such as the stress intensity factor. This approach has been used in the aircraft industry to control cracks. Besides, it makes it possible to highlight the defects of parts while preserving the integrity of the controlled products. On the other side, it is proven that the reliability of the control of defects gives convincing results for the improvement of the quality and the safety of the material. Eddy current testing (ECT) is a standard technique in industry for the detection of surface breaking flaws in magnetic materials such as steels. In this context, simulation tools can be used to improve the understanding of experimental signals, optimize the design of sensors or evaluate the performance of ECT procedures. CEA-LIST has developed for many years semi-analytical models embedded into the simulation platform CIVA dedicated to non-destructive testing. The developments presented herein address the case of flaws located inside a planar and magnetic medium. Simulation results are obtained through the application of the Volume Integral Method (VIM). When considering the ECT of a single flaw, a system of two differential equations is derived from Maxwell equations. The numerical resolution of the system is carried out using the classical Galerkin variant of the Method of Moments. Besides, a probe response is calculated by application of the Lorentz reciprocity theorem. Finally, the approach itself as well as comparisons between simulation results and measured data are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

The nano- and meso-scale structure of amorphous calcium carbonate

Abstract Understanding the underlying processes of biomineralization is crucial to a range of disciplines allowing us to quantify the effects of climate change on marine organisms, decipher the details of paleoclimate records and advance the development of biomimetic materials. Many biological minerals form via intermediate amorphous phases, which are hard to characterize due to their transient nature and a lack of long-range order. Here, using Monte Carlo simulations constrained by X-ray and neutron scattering data together with model building, we demonstrate a method for determining the structure of these intermediates with a study of amorphous calcium carbonate (ACC) which is a precursor in the bio-formation of crystalline calcium carbonates. We find that ACC consists of highly ordered anhydrous nano-domains of approx. 2 nm that can be described as nanocrystalline. These nano-domains are held together by an interstitial net-like matrix of water molecules which generate, on the mesoscale, a heterogeneous and gel-like structure of ACC. We probed the structural stability and dynamics of our model on the nanosecond timescale by molecular dynamics simulations. These simulations revealed a gel-like and glassy nature of ACC due to the water molecules and carbonate ions in the interstitial matrix featuring pronounced orientational and translational flexibility. This allows for viscous mobility with diffusion constants four to five orders of magnitude lower than those observed in solutions. Small and ultra-small angle neutron scattering indicates a hierarchically-ordered organization of ACC across length scales that allow us, based on our nano-domain model, to build a comprehensive picture of ACC formation by cluster assembly from solution. This contribution provides a new atomic-scale understanding of ACC and provides a framework for the general exploration of biomineralization and biomimetic processes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Accessing metal-specific orbital interactions in C–H activation with resonant inelastic X-ray scattering

Photochemically prepared transition-metal complexes are known to be effective at cleaving the strong C–H bonds of organic molecules in room temperature solutions. There is also ample theoretical evidence that the two-way, metal to ligand (MLCT) and ligand to metal (LMCT), charge-transfer between an incoming alkane C–H group and the transition metal is the decisive interaction in the C–H activation reaction. What is missing, however, are experimental methods to directly probe these interactions in order to reveal what determines reactivity of intermediates and the rate of the reaction. Here, using quantum chemical simulations we predict and propose future time-resolved valence-to-core resonant inelastic X-ray scattering (VtC-RIXS) experiments at the transition metal L-edge as a method to provide a full account of the evolution of metal–alkane interactions during transition-metal mediated C–H activation reactions. For the model system cyclopentadienyl rhodium dicarbonyl (CpRh(CO) 2 ), we demonstrate, by simulating the VtC-RIXS signatures of key intermediates in the C–H activation pathway, how the Rh-centered valence-excited states accessible through VtC-RIXS directly reflect changes in donation and back-donation between the alkane C–H group and the transition metal as the reaction proceeds via those intermediates. We benchmark and validate our quantum chemical simulations against experimental steady-state measurements of CpRh(CO) 2 and Rh(acac)(CO)2 (where acac is acetylacetonate). Our study constitutes the first step towards establishing VtC-RIXS as a new experimental observable for probing reactivity of C–H activation reactions. More generally, the study further motivates the use of time-resolved VtC-RIXS to follow the valence electronic structure evolution along photochemical, photoinitiated and photocatalytic reactions with transition metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Science with the space-based interferometer eLISA. III: probing the expansion of the universe using gravitational wave standard sirens

We investigate the capability of various configurations of the space interferometer eLISA to probe the late-time background expansion of the universe using gravitational wave standard sirens. We simulate catalogues of standard sirens composed by massive black hole binaries whose gravitational radiation is detectable by eLISA, and which are likely to produce an electromagnetic counterpart observable by future surveys. The main issue for the identification of a counterpart resides in the capability of obtaining an accurate enough sky localisation with eLISA. This seriously challenges the capability of four-link (2 arm) configurations to successfully constrain the cosmological parameters. Conversely, six-link (3 arm) configurations have the potential to provide a test of the expansion of the universe up to z ∼ 8 which is complementary to other cosmological probes based on electromagnetic observations only. In particular, in the most favourable scenarios, they can provide a significant constraint on H{sub 0} at the level of 0.5%. Furthermore, (Ω{sub M}, Ω{sub Λ}) can be constrained to a level competitive with present SNIa results. On the other hand, the lack of massive black hole binary standard sirens at low redshift allows to constrain dark energy only at the level of few percent.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

New opportunities for rare charm from $Z\rightarrow c\bar{c}$ decays

We analyze the potential of rare charm decays as probes of new physics at a high-luminosity flavor facility operating at the Z pole, such as the FCC-ee or CEPC. In particular, we identify clean null-test observables in $D^0 → π^+ π^- v\bar{v}$ and in polarized $Λ^+_c → p ℓ^+ ℓ^-$ decays with $ℓ = e, μ$. Complementarity with the LHC and HL-LHC flavor programs arises from the characteristic features of a Tera-Z environment: the capability to study missing-energy modes and charm production with significant polarization. We improve the theoretical description of $D^0 → π^+ π^- v\bar{v}$ decays and work out the phenomenology of polarization-induced null-test observables in $Λ^+_c → p ℓ^+ ℓ^-$ decays. In regions of dilepton mass near the φ resonance, polarization asymmetries can reach $O$(5%) for muons and $O$(14%) for electrons times the $Λ^+_c$ polarization. We also point out synergies between the dineutrino and the dilepton modes using the SMEFT framework of heavy new physics. Using the IDEA detector concept at FCC-ee, we find in simulation studies that dineutrino branching fractions as low as ~ 2 x 10 -7 can be probed, which reaches well into the parameter space of new physics, and also allows for discrimination of lepton flavor structures. Furthermore, the measurement of asymmetries in $Λ^+_c → p ℓ^+ ℓ^-$ at $O$(1%) will be possible. Similar sensitivities are expected for dielectron final states, although robust predictions will require further dedicated studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2002

A Study of Imaging Interferometer Simulators

Several new space science mission concepts under development at NASA-GSFC for astronomy are intended to carry out synthetic imaging using Michelson interferometers or direct (Fizeau) imaging with sparse apertures. Examples of these mission concepts include the Stellar Imager (SI), the Space Infrared Interferometric Telescope (SPIRIT), the Submillimeter Probe of the Evolution of Cosmic Structure (SPECS), and the Fourier-Kelvin Stellar Interferometer (FKSI). We have been developing computer-based simulators for these missions. These simulators are aimed at providing a quantitative evaluation of the imaging capabilities of the mission by modelling the performance on different realistic targets in terms of sensitivity, angular resolution, and dynamic range. Both Fizeau and Michelson modes of operation can be considered. Our work is based on adapting a computer simulator called imSIM, which was initially written for the Space Interferometer Mission in order to simulate the imaging mode of new missions such as those listed. In a recent GSFC-funded study we have successfully written a preliminary version of a simulator SISIM for the Stellar Imager and carried out some preliminary studies with it. In a separately funded study we have also been applying these methods to SPECS/SPIRIT.

Allen, Ronald J.↗