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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Bay Area Regional Energy: Network Integrated Commercial Retrofits (BRICR) Project. Final Report

The BRICR project applied large-scale building energy modeling concepts with the aim of reducing the cost of energy efficiency targeting, design, and project development, and measurement of energy savings for energy efficiency programs implemented by local governments that serve small and medium commercial buildings (SMB). The project leveraged the services and resources of existing local government energy programs serving disadvantaged and hard-to-reach SMB customers. In contrast to programs run by utilities, local government programs generally do not have direct access to energy billing records for an entire class of customers in a geographic area, which prior research demonstrated useful for large-scale building energy model baseline development and calibration. , However, local governments are rich in public records that offer important clues about physical attributes and uses that, along with behavior, determine energy use. Relying only on public records, BRICR demonstrated development of credible baseline energy models for 3,792 office, retail, and hotel buildings. Publicly disclosed annual energy use data from a local energy benchmarking program and anonymized data from the Building Performance Database, the nation’s largest dataset about energy-related characteristics of buildings, were utilized to validate and calibrate energy models via an innovative method comparing distributions of energy intensity by fuel type for portfolios of buildings of similar size, vintage, and use. Portfolio calibration does not provide certainty that an energy model fits an individual building; the method is useful when billing data is not accessible – a common situation for researchers, energy service providers and ESCOs, local governments, and any party other than a utility. A software component was developed, the BRICR gem, which automates simulation when relevant data is added or edited by the user to a file saved in the standardized BuildingSync XML schema for energy audit data. The component was demonstrated as a simplified means to generate a mass of energy models corresponding to public records containing basic attributes such as building scale, location, use, year built, and aspect ratio in combination with building energy code prototype data corresponding to use and vintage. The component was also demonstrated as a simplified means to automate energy simulation when attributes are revised; the intention was to enable iterative improvement of the baseline model and energy savings estimates for common energy conservation measures as users revise relevant attributes based on their observations. In the context of institutional change and uncertainty for the participating local government energy programs, 13 whole building retrofits were completed. Impacts were measured by applying the CalTRACK2.0 methods to standardize measurement of normalized metered energy consumption. The GRIDMeter methods of stratified sampling and individual load shape analysis were applied to adjust for impacts of the effect of COVID-19 on retrofitted buildings in the context of all local buildings of similar size and use. Excluding impacts of the pandemic, retrofitted buildings demonstrated between 1.6% and 25.1% reduction in energy use. The project contributed use cases and feedback that helped inform evolution of the software tools and data formats that were combined for the first time in the BRICR project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Evaluation of PV Module Packaging Strategies of Monofacial and Bifacial PERC Using Degradation Pathway Network Modeling

As the PV industry is rapidly expanding, it is important to thoroughly investigate the long-term impact of packaging strategies on the performance of PV modules. In this study, the variants in sets differ on the basis of manufacturer (A/B), encapsulant (EVA/POE), rear encapsulant (UV-cutoff/opaque/transparent), module architecture (GB/DG) and cell type (monofacial/bifacial). The minimodules were exposed for 2520 hours in modified damp heat, with or without full spectrum light. Every 504 hours, stepwise electrical characterization techniques were employed to track changes in minimodules. Degradation pathway modeling using network structural equation modeling was employed to study pairwise relationships between variables and service lifetime prediction in minimodules. Through this study, differences in quality control are identified in minimodules made by different manufacturers. Minimodules with UV-cutoff rear encapsulant show relatively better stability, whereas the ones with opaque rear encapsulant show greater power loss. In addition, GB having UV-cutoff rear encapsulation and GB with POE having opaque rear encapsulation were identified to be stable as they lack a best model fit. Here, the primary power loss mechanism in degrading variants is interconnect corrosion.

14 SOLAR ENERGY↗
DOE OSTI2017

Scattering Properties of Large Irregular Cosmic Dust Particles at Visible Wavelengths

The effect of internal inhomogeneities and surface roughness on the scattering behavior of large cosmic dust particles is studied by comparing model simulations with laboratory measurements. The present work shows the results of an attempt to model a dust sample measured in the laboratory with simulations performed by a ray-optics model code. We consider this dust sample as a good analogue for interplanetary and interstellar dust as it shares its refractive index with known materials in these media. Several sensitivity tests have been performed for both structural cases (internal inclusions and surface roughness). Three different samples have been selected to mimic inclusion/coating inhomogeneities: two measured scattering matrices of hematite and white clay, and a simulated matrix for water ice. These three matrices are selected to cover a wide range of imaginary refractive indices. The selection of these materials also seeks to study astrophysical environments of interest such as Mars, where hematite and clays have been detected, and comets. Based on the results of the sensitivity tests shown in this work, we perform calculations for a size distribution of a silicate-type host particle model with inclusions and surface roughness to reproduce the experimental measurements of a dust sample. The model fits the measurements quite well, proving that surface roughness and internal structure play a role in the scattering pattern of irregular cosmic dust particles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Kinetics of D/H isotope fractionation between molecular hydrogen and water

At equilibrium, the D/H isotope fractionation factor between H 2 and H 2 O (α H 2 O-H 2 (eq) ) is a sensitive indicator of temperature, and has been used as a geothermometer for natural springs and gas discharges. However, δD H 2 measured in spring waters may underestimate subsurface temperatures of origin due to partial isotopic re-equilibration during ascent and cooling. In this work, we present new experimental data on the kinetics of D–H exchange for H 2 dissolved in liquid water at temperatures below 100 °C. Comparing these results with published exchange rates obtained from gas phase experiments (100–400 °C), we derive a consistent activation energy of 52 kJ/mol, and the following rate expressions; ln k =9.186 - 6298/ T and k 1 = 9764.61[H 2 O] e-6298/ T where T is absolute temperature (K), k is the universal rate constant ([L/mol]/hr), and k 1 is a pseudo-first-order constant (hr -1 ) applicable to water-dominated terrestrial systems by constraining [H 2 O] as the density of H 2 O (in mol/L) at the P-T of interest. The density-dependent rate constant accounts for the kinetic disparity of D–H exchange with H 2 when dissolved in liquid H 2 O relative to a gas/steam phase, exemplifed by 1/ k 1 at 100 °C of ~2 days in liquid, versus ~7 yrs in saturated steam. This difference may explain the high variability of δDH 2 observed in fumarolic gases. Fluids convecting in the crust frequently reach T > 225 °C, where isotopic equilibrium is rapidly attained (<1 hr). We compare fractionation factors measured in natural fluids (α OBS ) with values expected for equilibrium at the T of acquisition. Where these values differ, we use kinetic models to estimate cooling rates during upward advection that account for the observed disequilibrium. Models fit to fluids from Yellowstone Park and the Lost City (deep-sea) vent field, both recovered at ~90 °C, require respective transit times of ~7 hrs and ~11 days between higher temperature reaction zones and the surface. Using estimates of subsurface depths of origin, however, suggests similar mean fluid flow rates (10 s of meters/hr). Additional complications must be considered when interpreting the δDH 2 of lower-temperature effluent. When applied to data from deep-sea hydrothermal systems, our kinetic models indicate microbial catalysis accelerates D–H exchange once fluids cool below ~60 °C. The H 2 measured in both continental alkaline springs and fracture fluids from Precambrian shield rock is likely produced at T < 100 °C, through processes such as serpentinization. In these settings, δDH 2 values appear closer to equilibrium with H 2 O than those from geothermal systems. Considering kinetic isotope effects may yield H 2 that is out of equilibrium when generated at lower temperatures, we calculate maximum (isothermal) times to apparent isotopic equilibrium of 1.3 yrs at 50 °C, 9 yrs at 25 °C, and 35 yrs at 10 °C. A similar calculation applied to Antarctic brines (-13 °C), where measured δDH 2 is far from equilibrium, yields ~350 yrs. This time is shorter than the fluids have been isolated (2.8 ka), suggesting kinetic isotope effects associated with H 2 destruction or loss via diffusion may also be possible.

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

Thermal-model-based characterization of heavy-ion-collision systems at chemical freeze-out

We investigate the chemical freeze-out in heavy-ion collisions (HICs) and the impact of the hadronic spectrum on thermal model analyses [1, 2]. Detailed knowledge of the hadronic spectrum is still an open question, which has phenomenological consequences on the study of HICs. By varying the number of resonances included in Hadron Resonance Gas (HRG) Model calculations, we can shed light on which particles may be produced. Furthermore, we study the influence of the number of states on the so-called two flavor freezeout scenario, in which strange and light particles can freeze-out separately. We consider results for the chemical freeze-out parameters obtained from thermal model fits and from calculating net-particle fluctuations. We will show the effect of using one global temperature to fit all particles and alternatively, allowing particles with and without strange quarks to freeze-out separately.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

The Three-dimensional Expansion of the Ejecta from Tycho's Supernova Remnant

We present the first 3D measurements of the velocity of various ejecta knots in Tycho’s supernova remnant, known to result from a Type Ia explosion. Chandra X-ray observations over a 12 yr baseline from 2003 to 2015 allow us to measure the proper motion of nearly 60 “tufts” of Si-rich ejecta, giving us the velocity in the plane of the sky. For the line-of-sight velocity, we use two different methods: a nonequilibrium ionization model fit to the strong Si and S lines in the 1.2–2.8 keV regime, and a fit consisting of a series of Gaussian lines. These methods give consistent results, allowing us to determine the redshift or blueshift of each of the knots. Assuming a distance of 3.5 kpc, we find total velocities that range from 2400 to 6600 km s{sup −1}, with a mean of 4430 km s{sup −1}. We find several regions where the ejecta knots have overtaken the forward shock. These regions have proper motions in excess of 6000 km s{sup −1}. Some SN Ia explosion models predict a velocity asymmetry in the ejecta. We find no such velocity asymmetries in Tycho, and we discuss our findings in light of various explosion models, favoring those delayed-detonation models with relatively vigorous and symmetrical deflagrations. Finally, we compare measurements with models of the remnant’s evolution that include both smooth and clumpy ejecta profiles, finding that both ejecta profiles can be accommodated by the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Comparisons of characteristic timescales and approximate models for Brownian magnetic nanoparticle rotations

Magnetic nanoparticles are promising tools for a host of therapeutic and diagnostic medical applications. The dynamics of rotating magnetic nanoparticles in applied magnetic fields depend strongly on the type and strength of the field applied. There are two possible rotation mechanisms and the decision for the dominant mechanism is often made by comparing the equilibrium relaxation times. This is a problem when particles are driven with high-amplitude fields because they are not necessarily at equilibrium at all. Instead, it is more appropriate to consider the “characteristic timescales” that arise in various applied fields. Approximate forms for the characteristic time of Brownian particle rotations do exist and we show agreement between several analytical and phenomenological-fit models to simulated data from a stochastic Langevin equation approach. We also compare several approximate models with solutions of the Fokker-Planck equation to determine their range of validity for general fields and relaxation times. The effective field model is an excellent approximation, while the linear response solution is only useful for very low fields and frequencies for realistic Brownian particle rotations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SEMI-EMPIRICAL MODELING OF THE PHOTOSPHERE, CHROMOPSHERE, TRANSITION REGION, AND CORONA OF THE M-DWARF HOST STAR GJ 832

Stellar radiation from X-rays to the visible provides the energy that controls the photochemistry and mass loss from exoplanet atmospheres. The important extreme ultraviolet (EUV) region (10–91.2 nm) is inaccessible and should be computed from a reliable stellar model. It is essential to understand the formation regions and physical processes responsible for the various stellar emission features to predict how the spectral energy distribution varies with age and activity levels. We compute a state-of-the-art semi-empirical atmospheric model and the emergent high-resolution synthetic spectrum of the moderately active M2 V star GJ 832 as the first of a series of models for stars with different activity levels. We construct a one-dimensional simple model for the physical structure of the star’s chromosphere, chromosphere-corona transition region, and corona using non-LTE radiative transfer techniques and many molecular lines. The synthesized spectrum for this model fits the continuum and lines across the UV-to-optical spectrum. Particular emphasis is given to the emission lines at wavelengths that are shorter than 300 nm observed with the Hubble Space Telescope , which have important effects on the photochemistry of the exoplanet atmospheres. The FUV line ratios indicate that the transition region of GJ 832 is more biased to hotter material than that of the quiet Sun. The excellent agreement of our computed EUV luminosity with that obtained by two other techniques indicates that our model predicts reliable EUV emission from GJ 832. We find that the unobserved EUV flux of GJ 832, which heats the outer atmospheres of exoplanets and drives their mass loss, is comparable to the active Sun.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

MASSIVE STAR FORMATION IN THE LMC. I. N159 AND N160 COMPLEXES

We present images and spectral energy distributions (SEDs) of massive young stellar objects (YSOs) in three star-forming H ii regions of the Large Magellanic Cloud: N159A, N159 Papillon, and N160. We use photometry from SOFIA/FORCAST at 25.3–37.1 μ m to constrain model fits to the SEDs and determine luminosities, ages, and dust content of the embedded YSOs and their local environments. By placing these sources on mid-infrared color–magnitude and color–color diagrams, we analyze their dust properties and consider their evolutionary status. Since each object in the FORCAST images has an obvious bright near-infrared counterpart in Spitzer Space Telescope images, we do not find any evidence for new, very cool, previously undiscovered Class 0 YSOs. Additionally, based on its mid-infrared colors and model parameters, N159A is younger than N160 and the Papillon. The nature of the first extragalactic protostars in N159, P1, and P2, is also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Calibration of Al7075 with Plate-Puncture Predictions

The following details calibration of a material model for Al7075-T6511. This aluminum alloy is commonly used across a host of engineering applications. Owing to its widespread prevalence, there is great benefit in improving simulation predictions for this alloy. In the present effort, a calibration is performed of its elastic-plastic response accounting for both rate and temperature dependence. The calibration is informed by a series of tests that include specimens of different geometries tested at different rates and temperatures. All specimens are derived from the same barstock, 3.5 inches in diameter. The fitted model itself uses an anisotropic, Hill yield surface coupled with a Johnson-Cook hardening model. Failure predictions are had by means of a modified Wilkins failure criterion. Following calibration of the material model, a validation exercise is performed against platepuncture experiments. These experiments include multiple probe shapes, probe diameters, and plate thicknesses. The puncture experiments are replicated in simulation with mesh studies performed to assess uncertainty. Key quantities of interest, notably the absorbed energy up to failure, are compared between simulation and experiment providing a means to assess the suitability of the calibration in puncture simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The class 0 protostar BHR71: Herschel observations and dust continuum models

We use Herschel spectrophotometry of BHR71, an embedded Class 0 protostar, to provide new constraints on its physical properties. We detect 645 (non-unique) spectral lines among all spatial pixels. At least 61 different spectral lines originate from the central region. A CO rotational diagram analysis shows four excitation temperature components, 43, 197, 397, and 1057 K. Low-J CO lines trace the outflow while the high-J CO lines are centered on the infrared source. The low-excitation emission lines of H{sub 2}O trace the large-scale outflow, while the high-excitation emission lines trace a small-scale distribution around the equatorial plane. We model the envelope structure using the dust radiative transfer code, hyperion, incorporating rotational collapse, an outer static envelope, outflow cavity, and disk. The evolution of a rotating collapsing envelope can be constrained by the far-infrared/millimeter spectral energy distribution along with the azimuthally averaged radial intensity profile, and the structure of the outflow cavity plays a critical role at shorter wavelengths. Emission at 20–40 μm requires a cavity with a constant-density inner region and a power-law density outer region. The best-fit model has an envelope mass of 19 M{sub ⊙} inside a radius of 0.315 pc and a central luminosity of 18.8 L{sub ⊙}. The time since collapse began is 24,630–44,000 years, most likely around 36,000 years. The corresponding mass infall rate in the envelope (1.2 × 10{sup −5} M{sub ⊙} yr{sup −1}) is comparable to the stellar mass accretion rate, while the mass-loss rate estimated from the CO outflow is 20% of the stellar mass accretion rate. We find no evidence for episodic accretion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

MAGNETICALLY DRIVEN ACCRETION DISK WINDS AND ULTRA-FAST OUTFLOWS IN PG 1211+143

We present a study of X-ray ionization of MHD accretion-disk winds in an effort to constrain the physics underlying the highly ionized ultra-fast outflows (UFOs) inferred by X-ray absorbers often detected in various sub classes of Seyfert active galactic nuclei (AGNs). Our primary focus is to show that magnetically driven outflows are indeed physically plausible candidates for the observed outflows accounting for the AGN absorption properties of the present X-ray spectroscopic observations. Employing a stratified MHD wind launched across the entire AGN accretion disk, we calculate its X-ray ionization and the ensuing X-ray absorption-line spectra. Assuming an appropriate ionizing AGN spectrum, we apply our MHD winds to model the absorption features in an XMM-Newton/EPIC spectrum of the narrow-line Seyfert, PG 1211+143. We find, through identifying the detected features with Fe Kα transitions, that the absorber has a characteristic ionization parameter of log (ξ{sub c}[erg cm s{sup −1}]) ≃ 5–6 and a column density on the order of N{sub H} ≃ 10{sup 23} cm{sup −2} outflowing at a characteristic velocity of v{sub c}/c ≃ 0.1–0.2 (where c is the speed of light). The best-fit model favors its radial location at r{sub c} ≃ 200 R{sub o} (R{sub o} is the black hole’s innermost stable circular orbit), with an inner wind truncation radius at R{sub t} ≃ 30 R{sub o}. The overall K-shell feature in the data is suggested to be dominated by Fe xxv with very little contribution from Fe xxvi and weakly ionized iron, which is in good agreement with a series of earlier analyses of the UFOs in various AGNs, including PG 1211+143.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Superluminal motion in the double-lobed quasar 3C 245

VLBI observations of 3C 245 obtained at 10.7 GHz with the Mark III array at five epochs in 1981-1986 are reported. The data-reduction and model-fitting procedures are explained, and the results are presented in tables, graphs, and maps along with previously published data on 11 other superluminal sources. The central component of the quasar is found to have an apparent transverse velocity of (3.1 + or - 1.4) c/h, assuming H0 = 100h km/s Mpc and q0 = 0.5. From the apparent source orientation (based on R, variability, apparent curvature, and projected linear size) it is inferred that the apparent transverse velocity is anticorrelated with the angle to the line of sight, as predicted by relativistic-beaming models of superluminal motion.

Hough, D. H.↗
DOE OSTI2018

Thermochemistry of the smallest QOOH radical from the roaming fragmentation of energy selected methyl hydroperoxide ions

Here, the dissociative photoionization processes of methyl hydroperoxide (CH 3 OOH) have been studied by imaging Photoelectron Photoion Coincidence (iPEPICO) spectroscopy experiments as well as quantum-chemical and statistical rate calculations. Energy selected CH 3 OOH + ions dissociate into CH 2 OOH + , HCO + , CH 3 + , and H 3 O + ions in the 11.4–14.0 eV photon energy range. The lowest-energy dissociation channel is the formation of the cation of the smallest “QOOH” radical, CH 2 OOH + . An extended RRKM model fitted to the experimental data yields a 0 K appearance energy of 11.647 ± 0.005 eV for the CH 2 OOH + ion, and a 74.2 ± 2.6 kJ mol -1 mixed experimental-theoretical 0 K heat of formation for the CH 2 OOH radical. The proton affinity of the Criegee intermediate, CH 2 OO, was also obtained from the heat of formation of CH 2 OOH + (792.8 ± 0.9 kJ mol -1 ) to be 847.7 ± 1.1 kJ mol - 1, reducing the uncertainty of the previously available computational value by a factor of 4. RRKM modeling of the complex web of possible rearrangement-dissociation processes was used to model the higher-energy fragmentation. Supported by Born–Oppenheimer molecular dynamics simulations, we found that the HCO + fragment ion is produced through a roaming transition state followed by a low barrier. Lastly, H 3 O + is formed in a consecutive process from the CH 2 OOH + fragment ion, while direct C–O fission of the molecular ion leads to the methyl cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Single-Well Push–Pull Tracer Test Analyses to Determine Aquifer Reactive Transport Parameters at a Former Uranium Mill Site (Grand Junction, Colorado)

At a former uranium mill site where tailings have been removed, prior work has determined several potential ongoing secondary uranium sources. These include locations with uranium sorbed to organic carbon, uranium in the unsaturated zone, and uranium associated with the presence of gypsum. To better understand uranium mobility controls at the site, four single-well push–pull tests (with a drift phase) were completed with the goal of deriving aquifer flow and contaminant transport parameters for inclusion in a future sitewide reactive transport model. This goes beyond the traditional use of a constant sorption distribution coefficient (K d ) and allows for the evaluation of alternative remedial injection fluids, which can produce variable K d values. Dispersion was first removed from the resulting data to determine possible reactions before conducting reactive transport simulations. These initial analyses indicated the potential need to include cation exchange, uranium sorption, and gypsum dissolution. A reactive transport model using multiple layers to account for partially penetrating wells was completed using the PHT-USG reactive transport modeling code and calibrated using PEST. The model results quantify the hydraulic conductivity and dispersion parameters using the injected tracer concentrations. Uranium sorption, cation exchange, and gypsum dissolution parameters were quantified by comparing the simulated versus observed geochemistry. All simulations required some cation exchange and calcite equilibrium, and one simulation required gypsum dissolution to improve the model fit for calcium and sulfate. Uranium sorption parameters were not strongly influenced by the other parameter values but were highly influenced by uranium concentrations during the drift phase, with possible kinetic rate limitations. Thus, a future recommendation for such push–pull tests is to collect more geochemical data during the drift phase. The final uranium sorption parameters were within the range of values determined from prior column testing. The flow and transport parameters derived from these single-well push–pull tests will provide initial parameters for any future sitewide reactive transport model.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2003

X-ray Emission from the Pre-planetary Nebula Henize 3-1475

We report the first detection of X-ray emission in a pre-planetary nebula, He 3-1475. Pre-planetary nebulae are rare objects in the short transition stage between the asymptotic giant branch (AGB) and planetary nebula evolutionary phases, and He 3-1475, characterized by a remarkable S-shaped chain of optical knots, is one of the most noteworthy members of this class. Observations with the Advanced CCD Imaging Spectrometer on board the Chandra X-Ray Observatory show the presence of compact emission coincident with the brightest optical knot in this bipolar object, which is displaced from the central star by 2'.7 along the polar axis. Model fits to the X-ray spectrum indicate an X-ray temperature and luminosity, respectively, of (4.3-5.7) x 10(exp 6) K and (4 +/- 1.4) x 10(exp 31) (D/5 kpc)(exp 2) ergs s(exp -1) respectively. Our 3 sigma upper limit on the luminosity of compact X-ray emission from the central star in He 3-1475 is approximately equal to 5 x 10(exp 31) (D/5 kpc)(exp 2) ergs s(exp -1). The detection of X-rays in He 3-1475 is consistent with models in which fast collimated post-AGB outflows are crucial to the shaping of nebulae; we discuss such models in the context of our observations.

circumstellar matter↗
DOE OSTI2020

The clustering of DESI-like luminous red galaxies using photometric redshifts

ABSTRACT We present measurements of the redshift-dependent clustering of a DESI-like luminous red galaxy (LRG) sample selected from the Legacy Survey imaging data set, and use the halo occupation distribution (HOD) framework to fit the clustering signal. The photometric LRG sample in this study contains 2.7 million objects over the redshift range of 0.4 < z < 0.9 over 5655 deg2. We have developed new photometric redshift (photo-z) estimates using the Legacy Survey DECam and WISE photometry, with σNMAD = 0.02 precision for LRGs. We compute the projected correlation function using new methods that maximize signal-to-noise ratio while incorporating redshift uncertainties. We present a novel algorithm for dividing irregular survey geometries into equal-area patches for jackknife resampling. For a five-parameter HOD model fit using the MultiDark halo catalogue, we find that there is little evolution in HOD parameters except at the highest redshifts. The inferred large-scale structure bias is largely consistent with constant clustering amplitude over time. In an appendix, we explore limitations of Markov chain Monte Carlo fitting using stochastic likelihood estimates resulting from applying HOD methods to N-body catalogues, and present a new technique for finding best-fitting parameters in this situation. Accompanying this paper, we have released the Photometric Redshifts for the Legacy Surveys catalogue of photo-z’s obtained by applying the methods used in this work to the full Legacy Survey Data Release 8 data set. This catalogue provides accurate photometric redshifts for objects with z < 21 over more than 16 000 deg2 of sky.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Effects of Catalytic Action and Ligand Binding on Conformational Ensembles of Adenylate Kinase

Crystal structures of adenylate kinase (AdK) from Escherichia coli capture two states: an “open” conformation (apo) obtained in the absence of ligands and a “closed” conformation in which ligands are bound. Other AdK crystal structures suggest intermediate conformations that may lie on the transition pathway between these two states. To characterize the transition from open to closed states in solution, X-ray solution scattering data were collected from AdK in the apo form and with progressively increasing concentrations of five different ligands. Scattering data from apo AdK are consistent with scattering predicted from the crystal structure of AdK in the open conformation. In contrast, data from AdK samples saturated with Ap5A do not agree with that calculated from AdK in the closed conformation. Using cluster analysis of available structures, we selected representative structures in five conformational states: open, partially open, intermediate, partially closed, and closed. We used these structures to estimate the relative abundances of these states for each experimental condition. X-ray solution scattering data obtained from AdK with AMP are dominated by scattering from AdK in the open conformation. For AdK in the presence of high concentrations of ATP and ADP, the conformational ensemble shifts to a mixture of partially open and closed states. Even when AdK is saturated with Ap5A, a significant proportion of AdK remains in a partially open conformation. Here, these results are consistent with an induced-fit model in which the transition of AdK from an open state to a closed state is initiated by ATP binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗