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DOE OSTI2017

Conformational Complexity in the LH2 Antenna of the Purple Sulfur Bacterium Allochromatium vinosum Revealed by Hole-Burning Spectroscopy

This work discusses the protein conformational complexity of the B800–850 LH2 complexes from the purple sulfur bacterium Allochromatium vinosum, focusing on the spectral characteristics of the B850 chromophores. Low-temperature B850 absorption and the split B800 band shift blue and red, respectively, at elevated temperatures, revealing isosbestic points. The latter indicates the presence of two (unresolved) conformations of B850 bacteriochlorophylls (BChls), referred to as conformations 1 and 2, and two conformations of B800 BChls, denoted as B800R and B800B. The energy differences between average site energies of conformations 1 and 2, and B800R and B800B are similar (~200 cm –1 ), suggesting weak and strong hydrogen bonds linking two major subpopulations of BChls and the protein scaffolding. Although conformations 1 and 2 of the B850 chromophores, and B800R and B800B, exist in the ground state, selective excitation leads to 1 → 2 and B800R → B800B phototransformations. Different static inhomogeneous broadening is revealed for the lowest energy exciton states of B850 (fwhm ~195 cm –1 ) and B800R (fwhm ~140 cm –1 ). To describe the 5 K absorption spectrum and the above-mentioned conformations, we employ an exciton model with dichotomous protein conformation disorder. We show that both experimental data and the modeling study support a two-site model with strongly and weakly hydrogen-bonded B850 and B800 BChls, which under illumination undergo conformational changes, most likely caused by proton dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Correlation between structural, magnetic, and dielectric properties of manganese substituted cobalt ferrite

Manganese (Mn) substituted cobalt ferrites (CoFe{sub 2−x}Mn{sub x}O{sub 4}, referred to CFMO) were synthesized and their structural, magnetic, and dielectric properties were evaluated. X-ray diffraction measurements coupled with Rietveld refinement indicate that the CFMO materials crystallize in the inverse cubic spinel phase. Temperature (T = 300 K and 10 K) dependent magnetization (M(H)) measurements indicate the long range ferromagnetic ordering in CoFe{sub 2−x}Mn{sub x}O{sub 4} (x = 0.00–0.15) ferrites. The cubic anisotropy constant (K{sub 1}(T)) and saturation magnetization (M{sub s}(T)) were derived by using the “law of approach” to saturation that describes the field dependence of M(H) for magnetic fields much higher than the coercive field (H{sub c}). Saturation magnetization (M{sub s}), obtained from the model, decreases with increasing temperature. For CoFe{sub 2}O{sub 4}, M{sub s} decreases from 3.63 μ{sub B} per formula unit (f.u.) to 3.47 μ{sub B}/f.u. with increasing temperature from 10 to 300 K. CFMO (0.00–0.15) exhibit the similar trend while the magnitude of M{sub s} is dependent on Mn-concentration. M{sub s}-T functional relationship obeys the Bloch's law. The lattice parameter and magnetic moment calculated for CFMO reveals that Mn ions occupying the Fe and Co position at the octahedral site in the inverse cubic spinel phase. The structure and magnetism in CFMO are further corroborated by bond length and bond angle calculations. The dielectric constant dispersion of CFMO in the frequency range of 20 Hz–1 MHz fits to the modified Debye's function with more than one ion contributing to the relaxation. The relaxation time and spread factor derived from modeling the experimental data are ∼10{sup −4} s and ∼0.35(±0.05), respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Core Physics Characteristics of Extended Enrichment and High Burnup Boiling Water Reactor Fuel

This paper presents the highlights of boiling water reactor (BWR) core physics studies performed at Oak Ridge National Laboratory as part of a series of studies conducted to compare low-enriched uranium (LEU) with LEU+ fuel. The studies analyzed isotopic fuel content, lattice parameters (Phase 1), and core physics (Phase 2) to identify challenges in operation, storage, and transportation for BWRs and pressurized water reactors (PWRs). Because of a lack of publicly available lattice and core designs for modern BWR fuel assemblies and reactor cores, several optimized lattice designs were generated, and different core loading strategies were investigated. Twelve optimized lattice designs with 235 U enrichments ranging from 1.6% to 9% and gadolinia loadings ranging from 3 to 8 wt% were used to model axial enrichment and geometry variations in fuel assemblies for core designs. Each core shares a common set of approximations in design and analysis to allow for consistent comparisons between LEU and LEU+ fuel. The objective is to highlight anticipated changes in core behavior with respect to the reference LEU core. The results of this study show that the differences in LEU and LEU+ core reactor physics characteristics are less significant than the differences in lattice physics characteristics reported in the Phase 1 studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

TOWARD AN UNDERSTANDING OF GRB PROMPT EMISSION MECHANISM. I. THE ORIGIN OF SPECTRAL LAGS

Despite decades of investigations, the physical mechanism that powers the bright prompt γ -ray emission from gamma-ray bursts (GRBs) is still not identified. One important observational clue that still has not been properly interpreted is the existence of time lags of broad light curve pulses in different energy bands, referred to as “spectral lags.” Here, we show that the traditional view invoking the high-latitude emission “curvature effect” of a relativistic jet cannot account for spectral lags. Rather, the observed spectral lags demand the sweep of a spectral peak across the observing energy band in a specific manner. The duration of the broad pulses and inferred typical Lorentz factor of GRBs require that the emission region be in an optically thin emission region far from the GRB central engine. We construct a simple physical model invoking synchrotron radiation from a rapidly expanding outflow. We show that the observed spectral lags appear naturally in our model light curves given that (1) the gamma-ray photon spectrum is curved (as observed), (2) the magnetic field strength in the emitting region decreases with radius as the region expands in space, and (3) the emission region itself undergoes rapid bulk acceleration as the prompt γ -rays are produced. These requirements are consistent with a Poynting-flux-dominated jet abruptly dissipating magnetic energy at a large distance from the engine.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1991

Mars elevation distribution

A Digital Terrain Model (DTM) of Mars was derived with both Mercator and Sinusoidal Equal-Area projections from the global topographic map of Mars (scale 1:15 million, contour interval 1 km). Elevations on the map are referred to Mars' topographic datum that is defined by the gravity field at a 6.1-millibar pressure surface with respect to the center of mass of Mars. The DTM has a resolution at the equator of 1/59.226 degrees (exactly 1 km) per pixel. By using the DTM, the volumetric distribution of Mars topography above and below the datum has previously been calculated. Three types of elevation distributions of Mars' topography were calculated from the same DTM: (1) the frequency distribution of elevations at the pixel resolution; (2) average elevations in increments of 6 degrees in both longitude and latitude; and (3) average elevations in 36 separate blocks, each covering 30 degrees of latitude and 60 degrees of longitude.

Wu, Sherman S. C.↗

NASA NTRS1993

Deucalionis Regio, Mars: Evidence for a unique mineralogic endmember and a crusted surface

A small equatorial region south of Sinus Meridiani, Deucalionis Regio, has been found spectrally distinct from other regions as seen in a high spectral resolution telescopic image of the meridian hemisphere of Mars. Analysis of Viking IRTM and other related data suggest that Deucalionis Regio has a crusted surface. The crust-bonding minerals may contribute to the spectral uniqueness of this region. Two independent analyses of spectral images, linear spectral mixing and supervised classification based on the spectral shapes, showed that in addition to the well-known spectral endmember regions in this image (western Arabia, south Acidalia, and Sinus Meridiani), Deucalionis Regio has spectral properties that are unique enough to make it a principle endmember unit. In those earlier works, Deucalionis Regio was referred to as 'Meridiani Border.' Analysis of thermal inertia, rock abundance, and albedo information derived from Viking images and Infrared Thermal Mapper (IRTM) data obtained 1977-80 also indicate that Deucalionis Regio has a surface of distinctly different physical properties when compared to Arabia, Sinus Meridiani, and Acidalia. Deucalionis Regio has a thermal inertia equivalent to the Martian average, a low rock abundance (less than 5 percent), and an intermediate albedo and color. Considerable effort by previous investigators has revealed a consistent model for the surface (upper few cm) properties of the endmember reigons Arabia, Sinus Meridiani, and Acidalia. Compared with these regions, we consider that Deucalionis Regio is not a region of either (1) unconsolidated, fine bright dust like Arabia, (2) considerable windblown unconsolidated sand like Sinus Meridiani, or (3) a rocky-and-sandy surface like Acidalia. Thus, we are forced to consider that either the surface of Deucalionis Regio is made of unconsolidated fine to medium sand (about 250 microns) of an unusual and previously unreported color and albedo, or that the surface is crusted, fine-grained weathered soil, and the thermal inertia is an indicator of the degree to which the surface sediments have become indurated. We favor the latter.

Merenyi, E.↗

NASA NTRS1996

Optical Diagnostics of Solution Crystal Growth

Non-contact optical techniques such as, optical heterodyne, ellipsometry and interferometry, for real time in-situ monitoring of solution crystal growth are demonstrated. Optical heterodyne technique has the capability of measuring the growth rate as small as 1A/sec. In a typical Michelson interferometer set up, the crystal is illuminated by a Zeeman laser with frequency omega(sub 1) and the reference beam with frequency omega(sub 2). As the crystal grows, the phase of the rf signal changes with respect to the reference beam and this phase change is related to the crystal growth rate. This technique is demonstrated with two examples: (1) by measuring the copper tip expansion/shrinkage rate and (2) by measuring the crystal growth rate of L-Arginine Phosphate (LAP). The first test shows that the expansion/shrinkage rate of copper tip was fast in the beginning, and gets slower as the expansion begins to stabilize with time. In crystal growth, the phase change due the crystal growth is measured using a phase meter and a strip chart recorder. Our experimental results indicate a varied growth rate from 69.4 to 92.6A per sec. The ellipsometer is used to study the crystal growth interface. From these measurements and a theoretical modeling of the interface, the various optical parameters can be deduced. Interferometry can also be used to measure the growth rate and concentration gradient in the vicinity of the crystal.

Kim, Yongkee↗

NASA NTRS1998

Human Exploration of Mars: The Reference Mission of the NASA Mars Exploration Study Team

The Reference Mission was developed over a period of several years and was published in NASA Special Publication 6107 in July 1997. The purpose of the Reference Mission was to provide a workable model for the human exploration of Mars, which is described in enough detail that alternative strategies and implementations can be compared and evaluated. NASA is continuing to develop the Reference Mission and expects to update this report in the near future. It was the purpose of the Reference Mission to develop scenarios based on the needs of scientists and explorers who want to conduct research on Mars; however, more work on the surface-mission aspects of the Reference Mission is required and is getting under way. Some aspects of the Reference Mission that are important for the consideration of the surface mission definition include: (1) a split mission strategy, which arrives at the surface two years before the arrival of the first crew; (2) three missions to the outpost site over a 6-year period; (3) a plant capable of producing rocket propellant for lifting off Mars and caches of water, O, and inert gases for the life-support system; (4) a hybrid physico-chemical/bioregenerative life-support system, which emphasizes the bioregenerative system more in later parts of the scenario; (5) a nuclear reactor power supply, which provides enough power for all operations, including the operation of a bioregenerative life-support system as well as the propellant and consumable plant; (6) capability for at least two people to be outside the habitat each day of the surface stay; (7) telerobotic and human-operated transportation vehicles, including a pressurized rover capable of supporting trips of several days' duration from the habitat; (7) crew stay times of 500 days on the surface, with six-person crews; and (8) multiple functional redundancies to reduce risks to the crews on the surface. New concepts are being sought that would reduce the overall cost for this exploration program and reducing the risks that are indigenous to Mars exploration. Among those areas being explored are alternative space propulsion approaches, solar vs. nuclear power, and reductions in the size of crews.

Connolly, John↗

NASA NTRS2008

Evaluating Mars Science Laboratory Landing Sites with the Mars Global Reference Atmospheric Model (Mars-GRAM 2005)

The Mars Global Reference Atmospheric Model (Mars-GRAM) is an engineering-level atmospheric model widely used for diverse mission applications. Mars-GRAM s perturbation modeling capability is commonly used, in a Monte-Carlo mode, to perform high fidelity engineering end-to-end simulations for entry, descent, and landing (EDL) [1]. From the surface to 80 km altitude, Mars-GRAM is based on the NASA Ames Mars General Circulation Model (MGCM). Mars-GRAM and MGCM use surface topography from Mars Global Surveyor Mars Orbiter Laser Altimeter (MOLA), with altitudes referenced to the MOLA areoid, or constant potential surface. Traditional Mars-GRAM options for representing the mean atmosphere along entry corridors include: (1) Thermal Emission Spectrometer (TES) mapping years 1 and 2, with Mars-GRAM data coming from NASA Ames Mars General Circulation Model (MGCM) results driven by observed TES dust optical depth or (2) TES mapping year 0, with user-controlled dust optical depth and Mars-GRAM data interpolated from MGCM model results driven by selected values of globally-uniform dust optical depth. Mars-GRAM 2005 has been validated [2] against Radio Science data, and both nadir and limb data from TES [3]. There are several new features included in Mars-GRAM 2005. The first is the option to use input data sets from MGCM model runs that were designed to closely simulate conditions observed during the first two years of TES observations at Mars. The TES Year 1 option includes values from April 1999 through January 2001. The TES Year 2 option includes values from February 2001 through December 2002. The second new feature is the option to read and use any auxiliary profile of temperature and density versus altitude. In exercising the auxiliary profile Mars-GRAM option, values from the auxiliary profile replace data from the original MGCM databases. Some examples of auxiliary profiles include data from TES nadir or limb observations and Mars mesoscale model output at a particular location and time. The final new feature is the addition of two Mars-GRAM parameters that allow standard deviations of Mars-GRAM perturbations to be adjusted. The parameter rpscale can be used to scale density perturbations up or down while rwscale can be used to scale wind perturbations.

Justh, H. L.↗

NASA NTRSDate not supplied

Combining RNA-SEQ Datasets from NASA GENELAB: An Evaluation of Correction Methods

Background: Conducting space biology experiments aboard the International Space Station, particularly those utilizing complex model organisms like mice, is expensive and difficult due to limited crew availability, hardware, and space. As a result, sample numbers from these studies are low, reducing the statistical power of any one experiment. Aggregating spaceflight datasets serves as a method to increase sample numbers, allowing for novel insights through bioinformatic analysis of ‘omics data from merged datasets. However, aggregating datasets can introduce unwanted variation including 1) differences in sample handling, processing, and sequencing platforms between datasets (technical variation) as well as 2) differences in experimental design between datasets. Methods: In the present study, NASA GeneLab-hosted RNAseq datasets from mouse liver tissues were used to evaluate several statistical methods to correct for this unwanted variation through two approaches, reference-based and standard. The following correction algorithms were applied with (reference-based) and/or without (standard) considering Universal Mouse RNA Reference samples: ComBat and ComBat_seq from the SVA package, the median polish, empirical Bayes, and ANOVA-based algorithms from the MBatch package, and negative binomial regression normalization in the DESeq2 package. For each approach, after the correction algorithm was applied, differential gene expression (DGE) analysis of flight and ground control samples was performed with the combined data. The robustness of each tool was evaluated using BatchQC to determine statistical differences between datasets before and after correction, Principal Component Analysis to evaluate global gene expression in samples before and after correction, and by comparing DGE analysis of individual datasets and combined datasets before and after correction. Results: The results showed that the reference-based approach introduced several additional (and likely artificial) differentially expressed genes when compared with the respective standard approach. Conclusions: Of the methods tested, standard ComBat_seq and DESeq2 were identified as the most robust correction methods for combining spaceflight mouse liver RNAseq datasets hosted on GeneLab.

Finsam Samson↗

DOE OSTI2019

Building the Scale Model TELBOT Master Arm - 19585

For centuries, the art and science of modeling have gone hand in hand with the advancements of technology. Among the most impressive examples of the past modeling were ship models constructed for the British Royal Navy. Referred to as Admiralty models, they were principally constructed during the 18. and 19. centuries to depict proposed warship design. To this day, models are important in the field of engineering, where analytical modeling of a new design needs to be verified. In our project the old practice of building models will be fortified by the most advanced software and 3-D printing technology and used to manufacture a fully working Telbot Master Arm scaled down to 0.4-0.5 of its original size. The Telbot is a robotic arm used in different fields like the nuclear and chemical industry, often in combination with other products of our company. The main features of the Telbot's sleek construction are: 1) the high load capacity design; 2) unlimited rotation of all axes; 3) no external or internal wiring of the arm; 4) unlimited, fast and precise arm movements; 5) smooth and sealed arm bodies and joints; 6) high repeat accuracy; 7) resistance to radiation, and it can handle precise loads from 5 kg to 150 kg. Presently, to demonstrate such impressive design features and movement possibilities to its customers, HWM has to build a 3-D virtual reality simulation of the environment where Telbot is proposed to be used and then the arm simulates its movement in this environment. In addition, though HWM does have a showroom for Telbot, due to its weight and size it is not possible to take the full size Telbot on the road to show off its capabilities to customers. The challenge is to build a scaled down full working version of the Telbot robotic arm that can be moved in every direction and angle. The model will be based on the redeveloped T300 Telbot, with 3 joints and 7 free to move pivots. It will be at a 0.4 or 0.5 scale. The outer shell will be 3D printed. The sensors will forward the position and angle to HWM virtual reality software. With these features, any changes made on the model would get displayed in the software one-to-one. The result will be a Telbot Master arm model which can be easily transported; Waellischmiller would be able to present the Telbot not just virtually, but as a real product with all its functions and versatility and show it all over the world. The extensive construction of the virtual 3-D stimulation can be eliminated and the course of movement to reach specific positions could get simulated faster and easier. It can also be used internally and externally for training. This paper will address the challenges, materials used and manufacturing process of building a fully-working scaled-down version of the Telbot Master Arm. (authors)

3D PRINTING↗

NASA NTRSDate not supplied

An Updated Secondary Lunar Meteoroid Ejecta Model for Engineering Design

Introduction: The surface of the Moon is constantly being bombarded by a flux of meteoroids of various sizes. Impacts due to these meteoroids produce secondary ejecta material at much lower speeds but with a total mass larger than the original impactor. Details about the secondary ejecta are important for planning missions on the lunar surface. In this work, an updated ejecta model is presented called the Meteoroid Model of Secondary Ejecta (MeMoSeE), to re-place the Apollo-era ejecta model, NASA SP-8013 [1], in the SLS-SPEC 159 Design Specification for Natural Environments (DSNE) [2]. The model pro-duces secondary ejecta flux environments for a user-specified location on the lunar surface, and sorts the incoming secondary flux by angular direction and speed. Methods: MeMoSeE is separated into three parts: the inputs, the conversion step, and the integration of fluxes. Inputs to the model include the primary meteoroid fluxes and the primary near-Earth object (NEO) fluxes. Meteoroid fluxes, both asteroidal and cometary, are calculated using the Meteoroid Engineering Model (MEM3) [3] for different locations on the Moon. For each surface location, an ephemeris is generated using the JPL HORIZONS System [4] that feeds into MEM3. The NEO fluxes are approximated by the high-density population of MEM3 (i.e., only the directionality), where the speed distribution of the NEO fluxes is renormalized to match observations [5]. The regolith properties are used as defined in the DSNE [2]. The conversion step utilizes scaling laws given by Housen & Holsapple 2011 [6] to convert the primary impactor flux to the total mass of secondary ejecta. The ejecta distribution, at the point-of-impact (POI), is separated into a zenith angle and azimuthal angle distribution. The zenith angle distribution follows a beta distribution where the peak depends on the impact altitude angle and the impact azimuth [7]. We employ an ejecta azimuth distribution that is based on Rival & Mandeville 1999 [8] which focuses ejecta in the downstream direction for more oblique impacts. Finally, during the integration step, we sum secondary ejecta number fluxes at a particular region-of-interest (ROI) that originated from many POI locations over the entire surface of the Moon. We keep track of both altitude and azimuth angle bins as well as a range of speed bins, following the igloo gridding as done in MEM3 [9]. The ejecta particle size distribution and density is assumed to be the same as the lunar regolith [10, 2]. Results: The primary fluxes are computed for one Metonic cycle (19 years) for various locations over the lunar surface with a fixed orientation. Both the angular and speed distributions of the primary fluxes are dependent on the latitude and longitude. The over-all primary fluxes show a roughly 13% increase from the eastern limb to the western limb. In general, the speed distribution of the secondary fluxes span from a user-defined minimum speed to the escape speed of the Moon (2.38 km/s), roughly following a power-law relation [6]. Different parts of the speed distribution come from different primary impact locations on the Moon. The secondary ejecta is dominated by the slowest speeds, where these particles originate nearby the ROI. For speeds around 71% of the escape speed, the secondary ejecta originates from locations near the antipodal point. On the other hand, for secondary ejecta speeds that exceed roughly 90% the escape speed, the ejecta particles come from all over the lunar surface to the ROI. Comparing the secondary ejecta fluxes from MeMoSeE with NASA SP-8013 [1], there is a reduction by about 2-3 orders of magnitude for secondary ejecta particles greater than 1 µg. These estimates agree with recent findings from Bjorkman & Christiansen 2019 [11]. The secondary ejecta fluxes are also compared with the primary fluxes, where the ejecta fluxes are roughly an order of magnitude greater than the primary fluxes. References: [1] Cour-Palais, B. G., (1969) NASA SP-8013. [2] NASA SLS-SPEC-159 Rev. H (2020). [3] Moorhead, A. V., et al. (2019) JS&R, 1-17. [4] Giorgini, J. D., (2015) IAUGA, 29, 2256293. [5] Moorhead, A. V., (2020) Memo OSMA/MEO/Lunar-001. [6] Housen, K. R., and Holsapple, K. A., (2011) Icarus, 211(1), 856-875. [7] Gault, D. E., and Wedekind, J. A., (1978) L&PSCP, 9, 3843-3875. [8] Rival, M., and Mandeville, J., (1999) Space Debris, 1(1), 45-57. [9] Moorhead, A. V., (2019) MEM3 User Guide. [10] Carrier, W. D., (1973) The Moon, 6(3-4), 250-263. [11] Bjorkman, M. D. & Christiansen, E. L., (2019) ODC

impacts↗

DOE OSTI2015

The statistics of BAT-to-XRT flux ratio in GRBs: Evidence for a characteristic value and its implications

We present the statistics of the ratio, R, between the prompt and afterglow “plateau” fluxes of gamma-ray bursts (GRBs). We define this as the ratio of the mean prompt energy flux in Swift BAT and the Swift XRT one, immediately following the steep transition between these two states and the beginning of the afterglow stage referred to as the “plateau”. Like the distribution of many other GRB observables, the histogram of R is log-normal with maximum at a value R{sub m}≃2000, FWHM of about two decades, and with the entire distribution spanning about five decades in the value of R. We note that the peak of the distribution is close to the proton-to-electron mass ratio (R{sub m}≃m{sub p}/m{sub e}=1836), as proposed to be the case in an earlier publication, on the basis of a specific model of the GRB dissipation process. It therefore appears that, in addition to the values of the energy of peak luminosity E{sub pk}∼m{sub e}c{sup 2}, GRBs present us with one more quantity with an apparent characteristic value. The fact that the values of both these quantities (E{sub pk} and R) are consistent with the same specific model invoked to account for the efficient conversion of their relativistic proton energies to electrons argues favorably for its underlying assumptions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Modeling neutral defects in III-V ternary alloys with a special quasirandom structure: Analysis of As- and III-site point defects in InGaAs

While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as In 1−𝑥 ⁢Ga 𝑥 ⁢As, complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in In 1−𝑥⁢ Ga 𝑥 ⁢As. We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a 2 × 2 × 2 supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (<30 meV differences in average formation energies). For III-site defects, such as the As antisite As III , the statistical variability in formation energies is modest, ≈ 0.1–0.2 eV. The variability in formation energy at As-site defects, such as the As vacancy 𝑣 As , can be much larger, >1 eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.

Density functional theory↗

DOE OSTI2014

SU-E-J-01: 3D Fluoroscopic Image Estimation From Patient-Specific 4DCBCT-Based Motion Models

Purpose: 3D motion modeling derived from 4DCT images, taken days or weeks before treatment, cannot reliably represent patient anatomy on the day of treatment. We develop a method to generate motion models based on 4DCBCT acquired at the time of treatment, and apply the model to estimate 3D time-varying images (referred to as 3D fluoroscopic images). Methods: Motion models are derived through deformable registration between each 4DCBCT phase, and principal component analysis (PCA) on the resulting displacement vector fields. 3D fluoroscopic images are estimated based on cone-beam projections simulating kV treatment imaging. PCA coefficients are optimized iteratively through comparison of these cone-beam projections and projections estimated based on the motion model. Digital phantoms reproducing ten patient motion trajectories, and a physical phantom with regular and irregular motion derived from measured patient trajectories, are used to evaluate the method in terms of tumor localization, and the global voxel intensity difference compared to ground truth. Results: Experiments included: 1) assuming no anatomic or positioning changes between 4DCT and treatment time; and 2) simulating positioning and tumor baseline shifts at the time of treatment compared to 4DCT acquisition. 4DCBCT were reconstructed from the anatomy as seen at treatment time. In case 1) the tumor localization error and the intensity differences in ten patient were smaller using 4DCT-based motion model, possible due to superior image quality. In case 2) the tumor localization error and intensity differences were 2.85 and 0.15 respectively, using 4DCT-based motion models, and 1.17 and 0.10 using 4DCBCT-based models. 4DCBCT performed better due to its ability to reproduce daily anatomical changes. Conclusion: The study showed an advantage of 4DCBCT-based motion models in the context of 3D fluoroscopic images estimation. Positioning and tumor baseline shift uncertainties were mitigated by the 4DCBCT-based motion models, while they caused errors when using 4DCT-based motion models. Partially funded by Varian research grant.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Mosaicked Historic Airborne Imagery from Seward Peninsula, Alaska, Starting in the 1950's

Historical airborne imagery for each Seward Peninsula NGEE Arctic site - Teller, Kougarok, Council - were obtained with multiple years for each site in order to identify landscape changes over time when compared to more recent imagery. This dataset includes mosaicked, geolocated and, where possible, orthorectified, historic airborne and recent satellite imagery. The older photos were sourced from the USGS Earth Explorer site and the newer, satellite imagery is from the Statewide Digital Mapping Initiative (SDMI) project managed by the Geographic Information Network of Alaska on behalf of the state of Alaska. Check with Jessica Cherry (jessica.cherry@alaska.edu), University of Alaska, and Lisa Wirth (lisa@gina.alaska.edu), Geographic Information Network of Alaska (GINA) and the Statewide Digital Mapping Initiative (SDMI), for citation information and redistribution restrictions of the imagery. Dataset includes the following types of files: *.tif, *.txt, *.pdf, *.jpg, *.xml. Please refer to metadata files included inside the data folders for detailed descriptions of the data products. The use of historical aerial photographs in combination with more recent satellite imagery has proven effective at detecting and quantifying landscape changes. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1998

Plate Motions, Regional Deformation, and Time-Variation of Plate Motions

The significant results obtained with support of this grant include the following: (1) Using VLBI data in combination with other geodetical, geophysical, and geological data to bound the present rotation of the Colorado Plateau, and to evaluate to its implications for the kinematics and seismogenic potential of the western half of the conterminous U.S. (2) Determining realistic estimates of uncertainties for VLBI data and then applying the data and uncertainties to obtain an upper bound on the integral of deformation within the "stable interior" of the North American and other plates and thus to place an upper bound on the seismogenic potential within these regions. (3) Combining VLBI data with other geodetic, geophysical, and geologic data to estimate the motion of coastal California in a frame of reference attached to the Sierra Nevada-Great Valley microplate. This analysis has provided new insights into the kinematic boundary conditions that may control or at least strongly influence the locations of asperities that rupture in great earthquakes along the San Andreas transform system. (4) Determining a global tectonic model from VLBI geodetic data that combines the estimation of plate angular velocities with individual site linear velocities where tectonically appropriate. and (5) Investigation of the some of the outstanding problems defined by the work leading to global plate motion model NUVEL-1. These problems, such as the motion between the Pacific and North American plates and between west Africa and east Africa, are focused on regions where the seismogenic potential may be greater than implied by published plate tectonic models.

Gordon, R. G.↗

NASA NTRS2014

Global-Scale Comparison of Passive (SMOS) and Active (ASCAT) Satellite Based Microwave Soil Moisture Retrievals with Soil Moisture Simulations (MERRA-Land)

Global surface soil moisture (SSM) datasets are being produced based on active and passive microwave satellite observations and simulations from land surface models (LSM). This study investigates the consistency of two global satellite-based SSM datasets based on microwave remote sensing observations from the passive Soil Moisture and Ocean Salinity (SMOS;SMOSL3 version 2.5) and the active Advanced Scatterometer (ASCAT; version TUWien- WARP 5.5) with respect to LSM SSM from the MERRA-Land data product. The relationship between the global-scale SSM products was studied during the 2010-2012 period using (1) a time series statistics (considering both original SSM data and anomalies), (2) a space-time analysis using Hovmoller diagrams, and (3) a triple collocation error model. The SMOSL3 and ASCAT retrievals are consistent with the temporal dynamics of modeled SSM (correlation R (is) greater than 0.70 for original SSM) in the transition zones between wet and dry climates, including the Sahel, the Indian subcontinent, the Great Plains of North America, eastern Australia, and southeastern Brazil. Over relatively dense vegetation covers, a better consistency with MERRA-Land was obtained with ASCAT than with SMOSL3. However, it was found that ASCAT retrievals exhibit negative correlation versus MERRA-Land in some arid regions (e.g., the Sahara and the Arabian Peninsula). In terms of anomalies, SMOSL3 better captures the short term SSM variability of the reference dataset (MERRA-Land) than ASCAT over regions with limited radio frequency interference (RFI) effects (e.g., North America, South America, and Australia). The seasonal and latitudinal variations of SSM are relatively similar for the three products, although the MERRALand SSM values are generally higher and their seasonal amplitude is much lower than for SMOSL3 and ASCAT. Both SMOSL3 and ASCAT have relatively comparable triple collocation errors with similar spatial error patterns: (i) lowest errors in arid regions (e.g., Sahara and Arabian Peninsula), due to the very low natural variability of soil moisture in these areas, and Central America, and (ii) highest errors over most of the vegetated regions (e.g., northern Australia, India, central Asia, and South America). However, the ASCAT SSM product is prone to larger random errors in some regions (e.g., north-western Africa, Iran, and southern South Africa). Vegetation density was found to be a key factor to interpret the consistency with MERRA-Land between the two remotely sensed products (SMOSL3 and ASCAT) which provides complementary information on SSM. This study shows that both SMOS and ASCAT have thus a potential for data fusion into long-term data records.

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