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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Mysterious Dimmings of the T Tauri Star V1334 Tau

We present the discovery of two extended ∼0.12 mag dimming events of the weak-lined T Tauri star V1334. The start of the first event was missed but came to an end in late 2003, and the second began in 2009 February, and continues as of 2016 November. Since the egress of the current event has not yet been observed, it suggests a period of >13 years if this event is periodic. Spectroscopic observations suggest the presence of a small inner disk, although the spectral energy distribution shows no infrared excess. We explore the possibility that the dimming events are caused by an orbiting body (e.g., a disk warp or dust trap), enhanced disk winds, hydrodynamical fluctuations of the inner disk, or a significant increase in the magnetic field flux at the surface of the star. We also find a ∼0.32 day periodic photometric signal that persists throughout the 2009 dimming which appears to not be due to ellipsoidal variations from a close stellar companion. High-precision photometric observations of V1334 Tau during K2 campaign 13, combined with simultaneous photometric and spectroscopic observations from the ground, will provide crucial information about the photometric variability and its origin.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Quality of Life in Long-term Survivors of Muscle-Invasive Bladder Cancer

Purpose: Health-related quality of life (QOL) has not been well-studied in survivors of muscle-invasive bladder cancer (MIBC). The present study compared long-term QOL in MIBC patients treated with radical cystectomy (RC) versus bladder-sparing trimodality therapy (TMT). Methods and Materials: This cross-sectional bi-institutional study identified 226 patients with nonmetastatic cT2-cT4 MIBC, diagnosed in 1990 to 2011, who were eligible for RC and were disease free for ≥2 years. Six validated QOL instruments were administered: EuroQOL EQ-5D, European Organisation for Research and Treatment of Cancer (EORTC) Quality of Life Core Questionnaire and EORTC MIBC module, Expanded Prostate Cancer Index Composite bowel scale, Cancer Treatment and Perception Scale, and Impact of Cancer, version 2. Multivariable analyses of the mean QOL scores were conducted using propensity score matching. Results: The response rate was 77% (n=173). The median follow-up period was 5.6 years. Of the 173 patients, 64 received TMT and 109, RC. The median interval from diagnosis to questionnaire completion was 9 years after TMT and 7 years after RC (P=.009). No significant differences were found in age, gender, comorbidities, tobacco history, performance status, or tumor stage. On multivariable analysis, patients who received TMT had better general QOL by 9.7 points of 100 compared with those who had received RC (P=.001) and higher physical, role, social, emotional, and cognitive functioning by 6.6 to 9.9 points (P≤.04). TMT was associated with better bowel function by 4.5 points (P=.02) and fewer bowel symptoms by 2.7 to 7.1 points (P≤.05). The urinary symptom scores were similar. TMT was associated with better sexual function by 8.7 to 32.1 points (P≤.02) and body image by 14.8 points (P<.001). The patients who underwent TMT reported greater informed decision-making scores by 13.6 points (P=.01) and less concern about the negative effect of cancer by 6.8 points (P=.006). The study limitations included missing baseline QOL data and different follow-up times. Conclusions: Both TMT and RC result in good long-term QOL outcomes in MIBC survivors, supporting TMT as a good alternative to RC for selected patients. Whether TMT leads to superior QOL requires prospective validation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Final Report: Quantification of Uncertainty in Extreme Scale Computations (QUEST)

QUEST (\url{www.quest-scidac.org}) is a SciDAC Institute that is focused on uncertainty quantification (UQ) in large-scale scientific computations. Our goals are to (1) advance the state of the art in UQ mathematics, algorithms, and software; and (2) provide modeling, algorithmic, and general UQ expertise, together with software tools, to other SciDAC projects, thereby enabling and guiding a broad range of UQ activities in their respective contexts. QUEST is a collaboration among six institutions (Sandia National Laboratories, Los Alamos National Laboratory, the University of Southern California, Massachusetts Institute of Technology, the University of Texas at Austin, and Duke University) with a history of joint UQ research. Our vision encompasses all aspects of UQ in leadership-class computing. This includes the well-founded setup of UQ problems; characterization of the input space given available data/information; local and global sensitivity analysis; adaptive dimensionality and order reduction; forward and inverse propagation of uncertainty; handling of application code failures, missing data, and hardware/software fault tolerance; and model inadequacy, comparison, validation, selection, and averaging. The nature of the UQ problem requires the seamless combination of data, models, and information across this landscape in a manner that provides a self-consistent quantification of requisite uncertainties in predictions from computational models. Accordingly, our UQ methods and tools span an interdisciplinary space across applied math, information theory, and statistics. The MIT QUEST effort centers on statistical inference and methods for surrogate or reduced-order modeling. MIT personnel have been responsible for the development of adaptive sampling methods, methods for approximating computationally intensive models, and software for both forward uncertainty propagation and statistical inverse problems. A key software product of the MIT QUEST effort is the MIT Uncertainty Quantification library, called MUQ (\url{muq.mit.edu}).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput Discovery

Zeolites are microporous crystalline materials with well-defined cavities and pores, which can be prepared under different pore topologies and chemical compositions. Their preparation is typically defined by multiple interconnected variables (e.g., reagent sources, molar ratios, aging treatments, reaction time and temperature, among others), but unfortunately their distinctive influence, particularly on the nucleation and crystallization processes, is still far from being understood. Thus, the discovery and/or optimization of specific zeolites is closely related to the exploration of the parametric space through trial-and-error methods, generally by studying the influence of each parameter individually. In the past decade, machine learning (ML) methods have rapidly evolved to address complex problems involving highly nonlinear or massively combinatorial processes that conventional approaches cannot solve. Considering the vast and interconnected multiparametric space in zeolite synthesis, coupled with our poor understanding of the mechanisms involved in their nucleation and crystallization, the use of ML is especially timely for improving zeolite synthesis. Indeed, the complex space of zeolite synthesis requires drawing inferences from incomplete and imperfect information, for which ML methods are very well-suited to replace the intuition-based approaches traditionally used to guide experimentation. In this Account, we contend that both existing and new ML approaches can provide the “missing link” needed to complete the traditional zeolite synthesis workflow used in our quest to rationalize zeolite synthesis. Within this context, we have made important efforts on developing ML tools in different critical areas, such as (1) data-mining tools to process the large amount of data generated using high-throughput platforms; (2) novel complex algorithms to predict the formation of energetically stable hypothetical zeolites and guide the synthesis of new zeolite structures; (3) new “ab initio” organic structure directing agent predictions to direct the synthesis of hypothetical or known zeolites; (4) an automated tool for nonsupervised data extraction and classification from published research articles. ML has already revolutionized many areas in materials science by enhancing our ability to map intricate behavior to process variables, especially in the absence of well-understood mechanisms. Undoubtedly, ML is a burgeoning field with many future opportunities for further breakthroughs to advance the design of molecular sieves. For this reason, this Account includes an outlook of future research directions based on current challenges and opportunities. We envision this Account will become a hallmark reference for both well-established and new researchers in the field of zeolite synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Single-virus genomics reveals hidden cosmopolitan and abundant viruses

Microbes drive ecosystems under constraints imposed by viruses. However, a lack of virus genome information hinders our ability to answer fundamental, biological questions concerning microbial communities. Here we apply single-virus genomics (SVGs) to assess whether portions of marine viral communities are missed by current techniques. The majority of the here-identified 44 viral single-amplified genomes (vSAGs) are more abundant in global ocean virome data sets than published metagenome-assembled viral genomes or isolates. This indicates that vSAGs likely best represent the dsDNA viral populations dominating the oceans. Species-specific recruitment patterns and virome simulation data suggest that vSAGs are highly microdiverse and that microdiversity hinders the metagenomic assembly, which could explain why their genomes have not been identified before. Altogether, SVGs enable the discovery of some of the likely most abundant and ecologically relevant marine viral species, such as vSAG 37-F6, which were overlooked by other methodologies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

SU-D-BRD-06: Creating a Safety Net for a Fully Automated, Script Driven Electronic Medical Record

Purpose: Demonstrate the effectiveness of in-house software in ensuring EMR workflow efficiency and safety. Methods: A web-based dashboard system (WBDS) was developed to monitor clinical workflow in real time using web technology (WAMP) through ODBC (Open Database Connectivity). Within Mosaiq (Elekta Inc), operational workflow is driven and indicated by Quality Check Lists (QCLs), which is triggered by automation software IQ Scripts (Elekta Inc); QCLs rely on user completion to propagate. The WBDS retrieves data directly from the Mosaig SQL database and tracks clinical events in real time. For example, the necessity of a physics initial chart check can be determined by screening all patients on treatment who have received their first fraction and who have not yet had their first chart check. Monitoring similar “real” events with our in-house software creates a safety net as its propagation does not rely on individual users input. Results: The WBDS monitors the following: patient care workflow (initial consult to end of treatment), daily treatment consistency (scheduling, technique, charges), physics chart checks (initial, EOT, weekly), new starts, missing treatments (>3 warning/>5 fractions, action required), and machine overrides. The WBDS can be launched from any web browser which allows the end user complete transparency and timely information. Since the creation of the dashboards, workflow interruptions due to accidental deletion or completion of QCLs were eliminated. Additionally, all physics chart checks were completed timely. Prompt notifications of treatment record inconsistency and machine overrides have decreased the amount of time between occurrence and execution of corrective action. Conclusion: Our clinical workflow relies primarily on QCLs and IQ Scripts; however, this functionality is not the panacea of safety and efficiency. The WBDS creates a more thorough system of checks to provide a safer and near error-less working environment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1998

Gale Crater: An Amazonian Impact Crater Lake at the Plateau/Plain Boundary

Gale is a 140-km diameter impact crater located at the plateau/plain boundary in the Aeolis Northeast subquadrangle of Mars (5S/223W). The crater is bordered in the northward direction by the Elysium Basin, and in eastward direction by Hesperian channels and the Aeolis Mensae 2. The crater displays a rim with two distinct erosion stages: (a) though eroded, the south rim of Gale has an apparent crest line visible from the north to the southwest (b) the west and northwest rims are characterized by a strong erosion that, in some places, partially destroyed the rampart, leaving remnant pits embayed in smooth-like deposits. The same type of deposits is observed north, outside Gale, it also borders the Aeolis Mensae, covers the bottom of the plateau scarp, and the crater floor. The central part of Gale shows a 6400 km2 subround and asymmetrical deposit: (a) the south part is composed of smooth material, (b) the north part shows spectacular terraces, streamlines, and channels. The transition between the two parts of the deposit is characterized by a scarp ranging from 200 to 2000 in high. The highest point of the scarp is at the center of the crater, and probably corresponds to a central peak. Gale crater does not show a major channel directly inflowing. However, several large fluvi systems are bordering the crater, and could be at the origin of the flooding of the crater, or have contributed to. One fluvial system is entering the crater by the southwest rim but cannot be accounted alone for the volume of sediment deposited in the crater. This channel erodes the crater floor deposit, and ends in a irregular-shaped and dark albedo feature. Gale crater shows the morphology of a crater filled during sedimentation episodes, and then eroded Part of the lower sediment deposition contained in Gale might be ancient and not only aqueous in origin. According to the regional geologic history, the sedimentary deposit could be a mixture of aeolian and pyroclastic material, and aqueous sedimentary material that can originate both from drainage of the regional subsurface aquifer, and/or from surface flood. The central deposit shows three main levels: (a) the current crater floor (north of Gale), (b) an ancient level about 200 rn higher (south of Gale), and (c) the massive terraced deposits. A crater statistics on the 15,400 kM2 area of the crater floor and deposit [3,41 gave: 259+/-112.4 craters, most of them partly embayed in the sedimentary deposit, and all inferior to 5-km diameter. For superimposed crater population only, the result is 194+/-112. The deduced relative ages ranges from Early to Middle Amazonian. The population of craters are comparable for the three levels, implying that the last sedimentation/erosion episode on Gale was recent and affected the whole crater. The streamlined morphology of the border of the deposit, the layering, the channels, and the terraces are compatible with a significant fluvio-lacustrine history of the site. Multiple levels may suggest different episodes, but the common statistical age of the three levels shows that the last episode involved the whole crater. The origin of the lake water in Gale may have varied in time. Three major contributions have been proposed: (a) the drainage of the regional underground aquifer by Gale crater over an area of 110-km radius around the crater which would have provided approximately 1,600 cubic km of water, (b), surface drainage entering Gale by the south and north rims. In the south, a 250-km long system originates in the cratered uplands in a Noachian crater material plain (Nc), and crosses Hesperian and Amazonian crater material plains (AHc) northward [1]. Several fluvial systems originate in the Aeolis Mensae, east of Gale. They may had two functions in time: to recharge, the underground aquifer in the region of Gale, and to supply surface water in the crater by overspilling the northern rim, and (c) surface floods that originated from the rising of the water level in the Elysium Basin. According to the Amazonian age of Gale's floor, and the erosion direction in the crater, a flood from Elysium Basin is the most likely event to explain the material observed in Gale, and the formation of the last lake. This last flood may have been important enough to flood the central deposit up to about 1400 m above the crater floor, leaving two islands (non stream lined features) at the center of the deposit. Terrace spacing suggests a regular drop of the lake level in time. Fractures in terraces perpendicular to the shoreline can be interpreted either as: (a) the result of the drainage systems during the waning of the lake, or (b) traces of the pressure of an ice-covered sheet associated with subglacial drainage. The presence of a lake of such volume during the Amazonian period is one more evidence that water was still active on Mars relatively recently. Gale crater offers the rare opportunity to unveil a key-period of the martian history. The Amazonian might proved not as cold and dry as previously thought. The presence of large lakes and basins (Elysium Basin is large as the Mediterranean Sea), reinforces the model of an extensive water activity during the Amazonian that has still to be understood in the context of an assumed cooling and drying planet. The sediments and rocks that were left of this period in Gale keep the record of the climatic conditions of the Amazonian and the clues that are missing to understand the climatic evolution of Mars. In addition, Gale crater presents the advantage to be located at the plateau/plain boundary, which has never been studied and contains information about the two main martian geological units. As a conclusion, we propose a table that summarizes the worthiness of a mission in Gale crater, and the expected science return relative to the objectives to be met by the Surveyor Program. Additional information contained in the original.

Cabrol, N. A.↗
NASA NTRS2001

Chains of Magnetite Crystals in the Meteorite ALH84001: Evidence of Biological Origin

The presence of magnetite crystal chains, missing evidence for their biological origin, as well as five morphological characteristics incompatible with a nonbiological origin are demonstrated by high-power stereo backscattered scanning electron microscopy. Additional information is contained in the original extended abstract.

Friedmann, E. I.↗
NASA NTRS2009

New Measurements of the Particle Size Distribution of Apollo 11 Lunar Soil 10084

We have initiated a major new program to determine the grain size distribution of nearly all lunar soils collected in the Apollo program. Following the return of Apollo soil and core samples, a number of investigators including our own group performed grain size distribution studies and published the results [1-11]. Nearly all of these studies were done by sieving the samples, usually with a working fluid such as Freon(TradeMark) or water. We have measured the particle size distribution of lunar soil 10084,2005 in water, using a Microtrac(TradeMark) laser diffraction instrument. Details of our own sieving technique and protocol (also used in [11]). are given in [4]. While sieving usually produces accurate and reproducible results, it has disadvantages. It is very labor intensive and requires hours to days to perform properly. Even using automated sieve shaking devices, four or five days may be needed to sieve each sample, although multiple sieve stacks increases productivity. Second, sieving is subject to loss of grains through handling and weighing operations, and these losses are concentrated in the finest grain sizes. Loss from handling becomes a more acute problem when smaller amounts of material are used. While we were able to quantitatively sieve into 6 or 8 size fractions using starting soil masses as low as 50mg, attrition and handling problems limit the practicality of sieving smaller amounts. Third, sieving below 10 or 20microns is not practical because of the problems of grain loss, and smaller grains sticking to coarser grains. Sieving is completely impractical below about 5- 10microns. Consequently, sieving gives no information on the size distribution below approx.10 microns which includes the important submicrometer and nanoparticle size ranges. Finally, sieving creates a limited number of size bins and may therefore miss fine structure of the distribution which would be revealed by other methods that produce many smaller size bins.

McKay, D.S.↗
DOE OSTI2015

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions

We have developed a multi-scale approach (Burke, M. P.; Klippenstein, S. J.; Harding, L. B. Proc. Combust. Inst. 2013, 34, 547–555.) to kinetic model formulation that directly incorporates elementary kinetic theories as a means to provide reliable, physics-based extrapolation to unexplored conditions. Here, we extend and generalize the multi-scale modeling strategy to treat systems of considerable complexity – involving multi-well reactions, potentially missing reactions, non-statistical product branching ratios, and non-Boltzmann (i.e. non-thermal) reactant distributions. The methodology is demonstrated here for a subsystem of low-temperature propane oxidation, as a representative system for low-temperature fuel oxidation. A multi-scale model is assembled and informed by a wide variety of targets that include ab initio calculations of molecular properties, rate constant measurements of isolated reactions, and complex systems measurements. Active model parameters are chosen to accommodate both “parametric” and “structural” uncertainties. Theoretical parameters (e.g. barrier heights) are included as active model parameters to account for parametric uncertainties in the theoretical treatment; experimental parameters (e.g. initial temperatures) are included to account for parametric uncertainties in the physical models of the experiments. RMG software is used to assess potential structural uncertainties due to missing reactions. Additionally, branching ratios among product channels are included as active model parameters to account for structural uncertainties related to difficulties in modeling sequences of multiple chemically activated steps. The approach is demonstrated here for interpreting time-resolved measurements of OH, HO2, n-propyl, i-propyl, propene, oxetane, and methyloxirane from photolysis-initiated low-temperature oxidation of propane at pressures from 4 to 60 Torr and temperatures from 300 to 700 K. In particular, the multi-scale informed model provides a consistent quantitative explanation of both ab initio calculations and time-resolved species measurements. The present results show that interpretations of OH measurements are significantly more complicated than previously thought – in addition to barrier heights for key transition states considered previously, OH profiles also depend on additional theoretical parameters for R + O2 reactions, secondary reactions, QOOH + O2 reactions, and treatment of non-Boltzmann reaction sequences. Extraction of physically rigorous information from those measurements may require more sophisticated treatment of all of those model aspects, as well as additional experimental data under more conditions, to discriminate among possible interpretations and ensure model reliability. Keywords: Optimization, Uncertainty quantification, Chemical mechanism, Low-Temperature Oxidation, Non-Boltzmann

Chemical mechanism↗
DOE OSTI2015

DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems

In this work we discuss the potential problems and currently available solutions in modeling powder-diffraction based pair-distribution function (PDF) data from systems where morphological feature information content includes distances in the nanometer length scale, such as finite nanoparticles, nanoporous networks, and nanoscale precipitates in bulk materials. The implications of an experimental finite minimum Q-value are addressed by simulation, which also demonstrates the advantages of combining PDF data with small angle scattering data (SAS). In addition, we introduce a simple Fortran90 code, DShaper , which may be incorporated into PDF data fitting routines in order to approximate the so-called shape-function for any atomistic model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-‘Herringbone,’ Au(110)-(1 × 2)-‘Missing-Row,’ and Au(100)-‘Quasi-Hexagonal’ reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Field-level reconstruction from foreground-contaminated 21-cm maps

Current and upcoming 21-cm experiments will soon be able to map 21-cm spatial fluctuations in three dimensions for a wide range of redshifts. However, bright foreground contamination and the nature of radio interferometry create significant challenges, making it difficult to access rich cosmological information from the Fourier modes that lie within the “foreground wedge”. Here, in this work, we introduce two approaches aiming to reconstruct the full 21-cm density field, including the missing modes in the wedge: (a) a field-level inference under an effective field theory (EFT) framework; (b) a diffusion-based deep generative model trained on simulations. Under the EFT framework, we implement a fully differentiable forward model that maps the initial conditions of matter fluctuations to the observed, foreground-filtered 21-cm maps. This enables a gradient-based sampler to simultaneously sample the initial conditions and bias parameters, allowing a physically motivated mode reconstruction. Alternatively, we apply a variational diffusion model to perform 21-cm density reconstruction at the map level. Our model is trained on semi-numerical simulations over a wide range of astrophysical parameters. Our results from both approaches should provide improved cosmological constraints from the field level and also enable cross-correlation between experiments that have little or no overlapping modes.

cosmological perturbation theory↗
NASA NTRS1987

Global digital data sets of soil type, soil texture, surface slope and other properties: Documentation of archived data tape

The file structure and coding of four soils data sets derived from the Zobler (1986) world soil file is described. The data were digitized on a one-degree square grid. They are suitable for large-area studies such as climate research with general circulation models, as well as in forestry, agriculture, soils, and hydrology. The first file is a data set of codes for soil unit, land-ice, or water, for all the one-degree square cells on Earth. The second file is a data set of codes for texture, land-ice, or water, for the same soil units. The third file is a data set of codes for slope, land-ice, or water for the same units. The fourth file is the SOILWRLD data set, containing information on soil properties of land cells of both Matthews' and Food and Agriculture Organization (FAO) sources. The fourth file reconciles land-classification differences between the two and has missing data filled in.

Staub, B.↗
NASA NTRS2017

Informal Statistics Help Desk

Back by popular demand, the JSC Biostatistics Laboratory and LSAH statisticians are offering an opportunity to discuss your statistical challenges and needs. Take the opportunity to meet the individuals offering expert statistical support to the JSC community. Join us for an informal conversation about any questions you may have encountered with issues of experimental design, analysis, or data visualization. Get answers to common questions about sample size, repeated measures, statistical assumptions, missing data, multiple testing, time-to-event data, and when to trust the results of your analyses.

Young, M.↗
DOE OSTI2025

Multiscale Explanation of the Missing Gallium Vacancy in Gallium Arsenide

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. Yet, after decades of experimental investigation, the immobile Ga vacancy continues to evade detection, raising the question: where is the Ga vacancy? Static first-principles calculations predict a Ga vacancy should be readily observed. We find that short-time dynamical evolution of primary defects is the key to explaining this conundrum. Using a dynamical multiscale atomistically informed device engineering (AIDE) method, we discover that during the initial displacement damage, the Ga vacancy (3-/2-) defect level pins the Fermi level near the midgap, producing oppositely charged vacancies and interstitials. Driven by Coulomb attraction, fast As interstitials preferentially annihilate Ga vacancies. The Ga vacancy population plummets below detectable limits—and the now unpinned Fermi level recovers—before being experimentally observed. This dynamical model solves the mystery of the missing Ga vacancy and reveals the importance of a multiscale approach to explore the dynamical chemical behavior in experimentally inaccessible short-time regimes.

Diaz, Leopoldo [Sandia National Laboratories (SNL-↗
DOE OSTI2014

Metal artifact correction for x-ray computed tomography using kV and selective MV imaging

Purpose: The overall goal of this work is to improve the computed tomography (CT) image quality for patients with metal implants or fillings by completing the missing kilovoltage (kV) projection data with selectively acquired megavoltage (MV) data that do not suffer from photon starvation. When both of these imaging systems, which are available on current radiotherapy devices, are used, metal streak artifacts are avoided, and the soft-tissue contrast is restored, even for regions in which the kV data cannot contribute any information. Methods: Three image-reconstruction methods, including two filtered back-projection (FBP)-based analytic methods and one iterative method, for combining kV and MV projection data from the two on-board imaging systems of a radiotherapy device are presented in this work. The analytic reconstruction methods modify the MV data based on the information in the projection or image domains and then patch the data onto the kV projections for a FBP reconstruction. In the iterative reconstruction, the authors used dual-energy (DE) penalized weighted least-squares (PWLS) methods to simultaneously combine the kV/MV data and perform the reconstruction. Results: The authors compared kV/MV reconstructions to kV-only reconstructions using a dental phantom with fillings and a hip-implant numerical phantom. Simulation results indicated that dual-energy sinogram patch FBP and the modified dual-energy PWLS method can successfully suppress metal streak artifacts and restore information lost due to photon starvation in the kV projections. The root-mean-square errors of soft-tissue patterns obtained using combined kV/MV data are 10–15 Hounsfield units smaller than those of the kV-only images, and the structural similarity index measure also indicates a 5%–10% improvement in the image quality. The added dose from the MV scan is much less than the dose from the kV scan if a high efficiency MV detector is assumed. Conclusions: The authors have shown that it is possible to improve the image quality of kV CTs for patients with metal implants or fillings by completing the missing kV projection data with selectively acquired MV data that do not suffer from photon starvation. Numerical simulations demonstrated that dual-energy sinogram patch FBP and a modified kV/MV PWLS method can successfully suppress metal streak artifacts and restore information lost due to photon starvation in kV projections. Combined kV/MV images may permit the improved delineation of structures of interest in CT images for patients with metal implants or fillings.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Near-continuum, hypersonic oxygen flow over a double cone simulated by direct simulation Monte Carlo informed from quantum chemistry

A large-scale, fully resolved direct simulation Monte Carlo (DSMC) computation of a non-equilibrium, reactive flow of pure oxygen over a double cone is presented. Under the simulated near-continuum conditions, the computational demands are shown to be significant because of the wide range of length scales that must be resolved. Therefore, robust grid adaption capabilities and efficient parallelization of the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code that is utilized in this work are essential. The thermochemical and transport collision models were selected for efficiency and simplicity. First-principles data, obtained from the highly accurate direct molecular simulation method, were used to inform the collision models’ parameters. Importantly, because SPARTA implements molecular collision models using collision-specific energies, the resulting macroscopic relaxation rates were evaluated a posteriori via zero-dimensional heat bath simulations. The comparisons of surface properties, namely heat flux and pressure, show very close agreement with previous computational fluid dynamics (CFD) results. Differences with the measurements were found to be similar to the CFD simulations. The unresolved discrepancy with the measurements could be due to inconsistent free stream conditions with the actual experimental data or missing physical phenomena altogether, for example atomic and molecular oxygen electronically excited states, three-dimensional effects, or more complex gas–surface interactions. As shown in this work, the advantages of obtaining a DSMC particle solution for these flows reside in the method's ability to be directly informed from first principles and to seamlessly describe internal energy non-equilibrium for all modes. With the advent of exascale computing and beyond, particle methods will be an increasingly important tool to verify the validity of physical assumptions in reduced-order models via fully resolved, experimental-scale simulations, down to the level of molecular-level distributions.

Mechanics↗