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At least 1,711 records · Page 95

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DOE OSTI2022

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu + , Zn + , Zn 2+ , and Mn + in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew–Zunger self-interaction correction (PZ-SIC) in the Fermi–Löwdin Orbital (FLO) SIC framework. In the case of FLO-PBE, typical errors are reduced to less than 0.1 eV. Furthermore, analysis of the results using DFT energies evaluated on self-interaction-corrected densities [DFT(@FLO)] indicates that the density-driven contributions to the FLO-DFT adsorption energy corrections are roughly the same size in DFT = LSDA and PBE, but the total corrections due to removing self-interaction are larger in LSDA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Flow-based likelihoods for non-Gaussian inference

We investigate the use of data-driven likelihoods to bypass a key assumption made in many scientific analyses, which is that the true likelihood of the data is Gaussian. In particular, we suggest using the optimization targets of flow-based generative models, a class of models that can capture complex distributions by transforming a simple base distribution through layers of nonlinearities. We call these flow-based likelihoods (FBL). We analyze the accuracy and precision of the reconstructed likelihoods on mock Gaussian data, and show that simply gauging the quality of samples drawn from the trained model is not a sufficient indicator that the true likelihood has been learned. We nevertheless demonstrate that the likelihood can be reconstructed to a precision equal to that of sampling error due to a finite sample size. We then apply FBLs to mock weak lensing convergence power spectra, a cosmological observable that is significantly non-Gaussian (NG). We find that the FBL captures the NG signatures in the data extremely well, while other commonly used data-driven likelihoods, such as Gaussian mixture models and independent component analysis, fail to do so. This suggests that works that have found small posterior shifts in NG data with data-driven likelihoods such as these could be underestimating the impact of non-Gaussianity in parameter constraints. By introducing a suite of tests that can capture different levels of NG in the data, we show that the success or failure of traditional data-driven likelihoods can be tied back to the structure of the NG in the data. Here, unlike other methods, the flexibility of the FBL makes it successful at tackling different types of NG simultaneously. Because of this, and consequently their likely applicability across datasets and domains, we encourage their use for inference when sufficient mock data are available for training.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Reanalysis of the Trotter Tibia Quandary and its Continued Effect on Stature Estimation of Past‐Conflict Service Members

Abstract Forensic casework from past‐conflicts relies on the corrected historical Trotter data for stature estimation in Fordisc. For roughly 10 years’, stature estimation using this data has produced point estimates for the tibia that are on average 1.25 inches less than the other long bones. This issue was identified after applying the equations derived from Fordisc to the USS Oklahoma commingled assemblage. Reevaluation of Fordisc revealed that a correction factor of 20 mm, instead of 10 mm, was mistakenly applied to the Trotter tibia data. Historical forensic anthropology reports written at the Defense POW / MIA Accounting Agency were utilized to identify that the overcorrection is isolated to Fordisc 3 with an error rate of 5% of known antemortem statures falling outside of the prediction intervals that relied on the tibia. Further evaluation of the Oklahoma sample indicates the 10 mm correction is still producing point estimates less than the other long bones.

Lynch, Jeffrey James↗

DOE OSTI2015

SU-D-BRD-05: Online Framework for Plan Tracking and Automatic Checks in Radiation Therapy

Purpose: To develop an online framework that tracks a patient’s plan from initial simulation to treatment and that helps automate elements of the physics plan checks usually performed in the record and verify (RV) system and treatment planning system. Methods: We have developed PlanTracker, an online plan tracking system that automatically imports new patients tasks and follows it through treatment planning, physics checks, therapy check, and chart rounds. A survey was designed to collect information about the amount of time spent by medical physicists in non-physics related tasks. We then assessed these non-physics tasks for automation. Using these surveys, we directed our PlanTracker software development towards the automation of intra-plan physics review. We then conducted a systematic evaluation of PlanTracker’s accuracy by generating test plans in the RV system software designed to mimic real plans, in order to test its efficacy in catching errors both real and theoretical. Results: PlanTracker has proven to be an effective improvement to the clinical workflow in a radiotherapy clinic. We present data indicating that roughly 1/3 of the physics plan check can be automated, and the workflow optimized, and show the functionality of PlanTracker. When the full system is in clinical use we will present data on improvement of time use in comparison to survey data prior to PlanTracker implementation. Conclusion: We have developed a framework for plan tracking and automatic checks in radiation therapy. We anticipate using PlanTracker as a basis for further development in clinical/research software. We hope that by eliminating the most simple and time consuming checks, medical physicists may be able to spend their time on plan quality and other physics tasks rather than in arithmetic and logic checks. We see this development as part of a broader initiative to advance the clinical/research informatics infrastructure surrounding the radiotherapy clinic. This research project has been financially supported by Varian Medical Systems, Palo Alto, CA, through a Varian MRA.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-F-T-156: Monte Carlo Simulation Using TOPAS for Synchrotron Based Proton Discrete Spot Scanning System

Purpose: This study provides an overview of the design and commissioning of the Monte Carlo (MC) model of the spot-scanning proton therapy nozzle and its implementation for the patient plan simulation. Methods: The Hitachi PROBEAT V scanning nozzle was simulated based on vendor specifications using the TOPAS extension of Geant4 code. FLUKA MC simulation was also utilized to provide supporting data for the main simulation. Validation of the MC model was performed using vendor provided data and measurements collected during acceptance/commissioning of the proton therapy machine. Actual patient plans using CT based treatment geometry were simulated and compared to the dose distributions produced by the treatment planning system (Varian Eclipse 13.6), and patient quality assurance measurements. In-house MATLAB scripts are used for converting DICOM data into TOPAS input files. Results: Comparison analysis of integrated depth doses (IDDs), therapeutic ranges (R90), and spot shape/sizes at different distances from the isocenter, indicate good agreement between MC and measurements. R90 agreement is within 0.15 mm across all energy tunes. IDDs and spot shapes/sizes differences are within statistical error of simulation (less than 1.5%). The MC simulated data, validated with physical measurements, were used for the commissioning of the treatment planning system. Patient geometry simulations were conducted based on the Eclipse produced DICOM plans. Conclusion: The treatment nozzle and standard option beam model were implemented in the TOPAS framework to simulate a highly conformal discrete spot-scanning proton beam system.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Optical-based spectroscopic methods for measuring chemical, optical, and physical properties of thin polymer waveguide films

Non-destructive optical-based spectroscopic methods are needed for analyzing “real world” devices that consist of thin polymer waveguide films. Many applications (e.g., sensors, microelectronics, optics, and biomedical applications, etc.) utilize thin polymer waveguide films, and non-destructive characterization methods based on Fourier transform (FT)-plasmon waveguide spectroscopy (PWR) and scanning angle (SA) Raman spectroscopy are used to extract optical, physical, and chemical properties simultaneously. The FT-PWR method measures reflected light at polymer waveguide interface as both the incident frequency (wavelength) and incident angle are scanned. This method uses p- and s-polarized light to simultaneously extract the polymer waveguide thickness and apparent anisotropic indices of refraction. Polystyrene waveguide films ranging from 360 to 800 nm are used to demonstrate the method and it has an average 0.4% relative error when compared to profilometry and atomic force microscopy measurements. SA Raman spectroscopy is used to measure mixed waveguide polymer films consisting of polystyrene-block-poly(methyl methacrylate) and homopolymer poly(methyl methacrylate) (PS-b-PMMA:PMMA), and poly(2-vinylnapthalene)-block-poly(methyl methacrylate) (P2VN-b-PMMA). PMMA homopolymer is added to the PS-b-PMMA solutions to vary the chemical composition. The chemical composition of each mixed film is quantified (SA Raman peak amplitude ratios) and averaged over all incident angles and is termed the Raman amplitude ratio (rps). This parameter is used to calculate the refractive index of each mixed waveguide polymer film. The refractive index is an input parameter for sum square electric field (SSEF) calculations, which are used to model SA Raman spectra as a function of incident angle to extract the film thickness. The mixed polymer waveguide film thicknesses ranged from 495 to 971 nm, and the SA Raman spectroscopy method has an average 5% difference between the values determined by profilometry. The SA Raman spectroscopy method developed for mixed polymer waveguide films is used to measure the chemical composition and extract interface locations in bilayer and trilayer films consisting of PMMA/PS or PMMA/PS/PMMA, respectively. The rps value is averaged over angle ranges corresponding to waveguide mode 0 and waveguide mode 1 for the bilayer and trilayer films, respectively. Six multilayer films are analyzed and their total thicknesses range from 330 to 1260 nm. Iterative SSEF calculations are used to model the SA Raman spectra as a function of incident angle, and the best fit to the experimental data is used to extract the total thickness and interface location(s). The method has an axial spatial resolution of 7 to 80 nm and provides comparable values to films measured by profilometry with an average 8% and 7% difference for the bilayer and trilayer films, respectively.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Use of Whatman-41 filters in air quality sampling networks (with applications to elemental analysis)

The operation of a 16-site parallel high volume air sampling network with glass fiber filters on one unit and Whatman-41 filters on the other is reported. The network data and data from several other experiments indicate that (1) Sampler-to-sampler and filter-to-filter variabilities are small; (2) hygroscopic affinity of Whatman-41 filters need not introduce errors; and (3) suspended particulate samples from glass fiber filters averaged slightly, but not statistically significantly, higher than from Whatman-41-filters. The results obtained demonstrate the practicability of Whatman-41 filters for air quality monitoring and elemental analysis.

Neustadter, H. E.↗

NASA NTRS1979

X-ray emission from the region of gamma 195+5

X-ray observations of nineteen unidentified discrete celestial gamma ray sources are discussed. Results show some indication of X-rays from the gamma ray source region. On the assumption that the results are valid, it is concluded that the source error box is smaller than what it was.

Lamb, R. C.↗

NASA NTRS1980

Improved ephemerides of the Galilean satellites

Over 4800 earth-based observations of Jupiter's Galilean satellites have been analyzed in order to develop improved ephemerides of the satellites for the Voyager mission, using the new theory of motion of the Galilean satellites. Included are over 1700 eclipses of the satellites by Jupiter spanning the interval 1878-1974, 85 mutual events (eclipses and occultations) observed in 1973, and over 2900 exposures on photographic plates from 1967-1978. The resulting ephemerides (labeled E-2) were employed for the Voyager I encounter and are in error by less than 200 km at the time of Jupiter close approach. A very small (0.066 deg) amplitude of the Laplacian free libration is indicated by the data.

Lieske, J. H.↗

NASA NTRS1980

The 16- to 38-micron spectrum of Callisto

The emission spectrum of Callisto was measured between 16 and 38 microns with a spectral resolution of 1/30 of a wavelength, using the NASA Kuiper Airborne Observatory on the night of October 30-31, 1975. Within the errors, the observed spectrum is like that of a 155 K blackbody, in both shape and absolute intensity. The infrared emission and diameter of Callisto indicate a bolometric Bond albedo of 0.05 + or - 0.14, which is consistent with heating of the surface by absorbed sunlight.

Forrest, W. J.↗

NASA NTRS1980

The solar spectral irradiance 1200-2550 A at solar maximum

Full-disk solar spectral irradiances at solar maximum were obtained in the spectral range 1200-2550 A at a spectral resolution of approximately 1 A from rocket observations above White Sands, New Mexico, on June 5, 1979. Comparison with measurements made near solar minimum indicates approximately a factor of 2.5 increase in the irradiance at 1200 A, a 20% increase near 1800 A, and no increase within our measurement errors (+ or - 15%) above 2100 A. Irradiances in the range 1800-2100 A are in excellent agreement with previous measurements, but those in the 2100- to 2550-A range are significantly lower. The intensities of strong emission lines at wavelengths below 1850 A are also reported.

Mount, G. H.↗

NASA NTRS1981

Boresighting techniques for the Antenna Control Assembly (ACA)

Comparison of four scanning schemes including CONSCAN indicates that CONSCAN with signal cleanup and protection processes has the greatest merit in terms of accuracy, dependability and automatic unattended operation. Specific problem areas, error sources, and corrective measures are discussed.

Abichandani, K. P.↗

NASA NTRS1981

Sample selection in foreign similarity regions for multicrop experiments

The selection of sample segments in the U.S. foreign similarity regions for development of proportion estimation procedures and error modeling for Argentina, Australia, Brazil, and USSR in AgRISTARS is described. Each sample was chosen to be similar in crop mix to the corresponding indicator region sample. Data sets, methods of selection, and resulting samples are discussed.

Malin, J. T.↗

NASA NTRS1982

Preliminary study of GPS orbit determination accuracy achievable from worldwide tracking data

The improvement in the orbit accuracy if high accuracy tracking data from a substantially larger number of ground stations is available was investigated. Observations from 20 ground stations indicate that 20 cm or better accuracy can be achieved for the horizontal coordinates of the GPS satellites. With this accuracy, the contribution to the error budget for determining 1000 km baselines by GPS geodetic receivers would be only about 1 cm.

Larden, D. R.↗

NASA NTRS1983

Experimental comparison of icing cloud instruments

Icing cloud instruments were tested in the spray cloud Icing Research Tunnel (IRT) in order to determine their relative accuracy and their limitations over a broad range of conditions. It was found that the average of the readings from each of the liquid water content (LWC) instruments tested agreed closely with each other and with the IRT calibration; but all have a data scatter (+ or - one standard deviation) of about + or - 20 percent. The effect of this + or - 20 percent uncertainty is probably acceptable in aero-penalty and deicer experiments. Existing laser spectrometers proved to be too inaccurate for LWC measurements. The error due to water runoff was the same for all ice accretion LWC instruments. Any given laser spectrometer proved to be highly repeatable in its indications of volume median drop size (DVM), LWC and drop size distribution. However, there was a significant disagreement between different spectrometers of the same model, even after careful standard calibration and data analysis. The scatter about the mean of the DVM data from five Axial Scattering Spectrometer Probes was + or - 20 percent (+ or - one standard deviation) and the average was 20 percent higher than the old IRT calibration. The + or - 20 percent uncertainty in DVM can cause an unacceptable variation in the drag coefficient of an airfoil with ice; however, the variation in a deicer performance test may be acceptable.

Olsen, W.↗

NASA NTRS1983

Preliminary study of GPS orbit determination accuracy achievable from worldwide tracking data

Larden, D. R.↗

NASA NTRS1985

Carbon monoxide isotope ratios in galactic centers and disks

For each of the six galaxies whose mm-wavelength emission of CO and C-13O were observed from both the center and the disk, and the ratio of integrated intensities P(CO)/P(C-13O) is noted to vary markedly from galactic center to galactic center, from galactic disk to galactic disk, and from point to point within a given galaxy. The observed integrated intensity ratios vary from 3 to 16, indicating that the use of a constant P(CO) to sigma(H2) conversion to derive H2 surface densities from extragalactic CO observations can produce major errors.

Rickard, L. J.↗

NASA NTRS1986

Thermal infrared opacity of the Mars atmosphere

An analytical technique is presented for the deriving Mars atmosphere opacity from data furnished by the IR Thermal Mapper (IRTM) instruments on the Viking landers. Each IRTM features four telescopes for viewing Mars in six spectral bands and seven spatial fields of view. The present study focuses on 20 microns measurements of the thermal inertia, 0.3-3.0 microns data for the surface albedo, and, finally, the 7, 9, and 15 microns data for the actual opacity derivations. The model takes into account the atmospheric temperature profile, scattering by dust, the surface emissivity and the variation of the surface/atmosphere temperature discontinuity. Analyses are carried out of the possible error factors and the model is used to generate opacity histories for the two Viking Lander sites. The results, when compared with other astronomical data, indicate that the method is sufficiently accurate to use opacity data to analyze the processes of storm genesis and to study local storms.

Martin, T. Z.↗