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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Fusion nuclear science facilities and pilot plants based on the spherical tokamak

Here, a fusion nuclear science facility (FNSF) could play an important role in the development of fusion energy by providing the nuclear environment needed to develop fusion materials and components. The spherical torus/tokamak (ST) is a leading candidate for an FNSF due to its potentially high neutron wall loading and modular configuration. A key consideration for the choice of FNSF configuration is the range of achievable missions as a function of device size. Possible missions include: providing high neutron wall loading and fluence, demonstrating tritium self-sufficiency, and demonstrating electrical self-sufficiency. All of these missions must also be compatible with a viable divertor, first-wall, and blanket solution. ST-FNSF configurations have been developed simultaneously incorporating for the first time: (1) a blanket system capable of tritium breeding ratio TBR ≈ 1, (2) a poloidal field coil set supporting high elongation and triangularity for a range of internal inductance and normalized beta values consistent with NSTX/NSTX-U previous/planned operation, (3) a long-legged divertor analogous to the MAST-U divertor which substantially reduces projected peak divertor heat-flux and has all outboard poloidal field coils outside the vacuum chamber and superconducting to reduce power consumption, and (4) a vertical maintenance scheme in which blanket structures and the centerstack can be removed independently. Progress in these ST-FNSF missions versus configuration studies including dependence on plasma major radius R 0 for a range 1 m–2.2 m are described. In particular, it is found the threshold major radius for TBR = 1 is ${{R}_{0}}\geqslant 1.7$ m, and a smaller R 0 = 1 m ST device has TBR ≈ 0.9 which is below unity but substantially reduces T consumption relative to not breeding. Calculations of neutral beam heating and current drive for non-inductive ramp-up and sustainment are described. An A = 2, R = 3 m device incorporating high-temperature superconductor toroidal field coil magnets capable of high neutron fluence and both tritium and electrical self-sufficiency is also presented following systematic aspect ratio studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Effective field theory of dark energy: a dynamical analysis

The effective field theory (EFT) of dark energy relies on three functions of time to describe the dynamics of background cosmology. The viability of these functions is investigated here by means of a thorough dynamical analysis. While the system is underdetermined, and one can always find a set of functions reproducing any expansion history, we are able to determine general compatibility conditions for these functions by requiring a viable background cosmology. In particular, we identify a set of variables that allows us to transform the non-autonomous system of equations into an infinite-dimensional one characterized by a significant recursive structure. We then analyze several autonomous sub-systems, obtained truncating the original one at increasingly higher dimension, that correspond to increasingly general models of dark energy and modified gravity. Furthermore, we exploit the recursive nature of the system to draw some general conclusions on the different cosmologies that can be recovered within the EFT formalism and the corresponding compatibility requirements for the EFT functions. The machinery that we set up serves different purposes. It offers a general scheme for performing dynamical analysis of dark energy and modified gravity models within the model independent framework of EFT; the general results, obtained with this technique, can be projected into specific models, as we show in one example. It also can be used to determine appropriate ansätze for the three EFT background functions when studying the dynamics of cosmological perturbations in the context of large scale structure tests of gravity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Fusion Nuclear Science Facilities and Pilot Plants Based on the Spherical Tokamak

A Fusion Nuclear Science Facility (FNSF) could play an important role in the development of fusion energy by providing the nuclear environment needed to develop fusion materials and components. The spherical torus/tokamak (ST) is a leading candidate for an FNSF due to its potentially high neutron wall loading and modular configuration. A key consideration for the choice of FNSF configuration is the range of achievable missions as a function of device size. Possible missions include: providing high neutron wall loading and fluence, demonstrating tritium self-sufficiency, and demonstrating electrical self-sufficiency. All of these missions must also be compatible with a viable divertor, first-wall, and blanket solution. ST-FNSF configurations have been developed simultaneously incorporating for the first time: (1) a blanket system capable of tritium breeding ratio TBR approximately 1, (2) a poloidal field coil set supporting high elongation and triangularity for a range of internal inductance and normalized beta values consistent with NSTX/NSTX-U previous/planned operation, (3) a long-legged divertor analogous to the MAST-U divertor which substantially reduces projected peak divertor heat-flux and has all outboard poloidal field coils outside the vacuum chamber and superconducting to reduce power consumption, and (4) a vertical maintenance scheme in which blanket structures and the centerstack can be removed independently. Progress in these ST-FNSF missions vs. configuration studies including dependence on plasma major radius R0 for a range 1m to 2.2m are described. In particular, it is found the threshold major radius for TBR = 1 is R0 greater than or equal to 1.7m, and a smaller R0=1m ST device has TBR approximately 0.9 which is below unity but substantially reduces T consumption relative to not breeding. Calculations of neutral beam heating and current drive for non-inductive ramp-up and sustainment are described. An A=2, R0=3m device incorporating high-temperature superconductor toroidal field coil magnets capable of high neutron fluence and both tritium and electrical self-sufficiency is also presented following systematic aspect ratio studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1971

Some implications of the technology assessment function for the effective public decision-making process

A preliminary provisional assessment of the prospects for the establishment of an adequate technology assessment function and the implications of the assessment function for the public decision process are presented. Effects of the technology assessment function on each phase of the public decision process and briefly explored. Significant implications during the next decade are projected with respect to the following phases: invention and development of alternative means (technological configurations); evaluation, selection and promotion of preferred courses of action; and modification of statutory scheme or social action program as an outcome of continuing monitoring and appraisal.

Mayo, L. H.↗
NASA NTRS1992

Bypass transition in compressible boundary layers

Transition to turbulence in aerospace applications usually occurs in a strongly disturbed environment. For instance, the effects of free-stream turbulence, roughness and obstacles in the boundary layer strongly influence transition. Proper understanding of the mechanisms leading to transition is crucial in the design of aircraft wings and gas turbine blades, because lift, drag and heat transfer strongly depend on the state of the boundary layer, laminar or turbulent. Unfortunately, most of the transition research, both theoretical and experimental, has focused on natural transition. Many practical flows, however, defy any theoretical analysis and are extremely difficult to measure. Morkovin introduced in his review paper the concept of bypass transition as those forms of transition which bypass the known mechanisms of linear and non-linear transition theories and are currently not understood by experiments. In an effort to better understand the mechanisms leading to transition in a disturbed environment, experiments are conducted studying simpler cases, viz. the effects of free stream turbulence on transition on a flat plate. It turns out that these experiments are very difficult to conduct, because generation of free stream turbulence with sufficiently high fluctuation levels and reasonable homogeneity is non trivial. For a discussion see Morkovin. Serious problems also appear due to the fact that at high Reynolds numbers the boundary layers are very thin, especially in the nose region of the plate where the transition occurs, which makes the use of very small probes necessary. The effects of free-stream turbulence on transition are the subject of this research and are especially important in a gas turbine environment, where turbulence intensities are measured between 5 and 20 percent, Wang et al. Due to the fact that the Reynolds number for turbine blades is considerably lower than for aircraft wings, generally a larger portion of the blade will be in a laminar transitional state. The effects of large free stream turbulence in compressible boundary layers at Mach numbers are examined both in the subsonic and transonic regime using direct numerical simulations. The flow is computed over a flat plate and curved surface. while many applications operate in the transonic regime. Due the nature of their numerical scheme, a non-conservation formulation of the Navier-Stokes equations, it is a non-trivial extension to compute flow fields in the transonic regime. This project aims at better understanding the effects of large free-stream turbulence in compressible boundary layers at mach number both in the subsonic and transonic regime using direct numerical simulations. The present project aims at computing the flow over a flat plate and curved surface. This research will provide data which can be used to clarify mechanisms leading to transition in an environment with high free stream turbulence. This information is useful for the development of turbulence models, which are of great importance for CFD applications, and are currently unreliable for more complex flows, such as transitional flows.

Vandervegt, J. J.↗
NASA NTRS2001

Time-Accurate Solutions of Incompressible Navier-Stokes Equations for Potential Turbopump Applications

Two numerical procedures, one based on artificial compressibility method and the other pressure projection method, are outlined for obtaining time-accurate solutions of the incompressible Navier-Stokes equations. The performance of the two method are compared by obtaining unsteady solutions for the evolution of twin vortices behind a at plate. Calculated results are compared with experimental and other numerical results. For an un- steady ow which requires small physical time step, pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive.

Kiris, Cetin↗
NASA NTRS2009

Exploring Alternative Parameterizations for Snowfall with Validation from Satellite and Terrestrial Radars

Increases in computational resources have allowed operational forecast centers to pursue experimental, high resolution simulations that resolve the microphysical characteristics of clouds and precipitation. These experiments are motivated by a desire to improve the representation of weather and climate, but will also benefit current and future satellite campaigns, which often use forecast model output to guide the retrieval process. The combination of reliable cloud microphysics and radar reflectivity may constrain radiative transfer models used in satellite simulators during future missions, including EarthCARE and the NASA Global Precipitation Measurement. Aircraft, surface and radar data from the Canadian CloudSat/CALIPSO Validation Project are used to check the validity of size distribution and density characteristics for snowfall simulated by the NASA Goddard six-class, single moment bulk water microphysics scheme, currently available within the Weather Research and Forecast (WRF) Model. Widespread snowfall developed across the region on January 22, 2007, forced by the passing of a mid latitude cyclone, and was observed by the dual-polarimetric, C-band radar King City, Ontario, as well as the NASA 94 GHz CloudSat Cloud Profiling Radar. Combined, these data sets provide key metrics for validating model output: estimates of size distribution parameters fit to the inverse-exponential equations prescribed within the model, bulk density and crystal habit characteristics sampled by the aircraft, and representation of size characteristics as inferred by the radar reflectivity at C- and W-band. Specified constants for distribution intercept and density differ significantly from observations throughout much of the cloud depth. Alternate parameterizations are explored, using column-integrated values of vapor excess to avoid problems encountered with temperature-based parameterizations in an environment where inversions and isothermal layers are present. Simulation of CloudSat reflectivity is performed by adopting the discrete-dipole parameterizations and databases provided in literature, and demonstrate an improved capability in simulating radar reflectivity at W-band versus Mie scattering assumptions.

Molthan, Andrew L.↗
NASA NTRS2021

Newmark-Type Pseudo-Three-Dimensional Back-Analysis of Co-Seismic Landslides in Egkremnoi, Lefkada, Greece

A pseudo-three-dimensional (pseudo-3D) methodology to back-analyze coseismic landslides was developed and applied to 68mapped landslides, which occurred over approximately 1 km2area in Egkremnoi, Greece, during the 2015 Mw6.5 Lefkada earthquake. The methodology is based on a one-dimensional (1D) Newmark-type sliding block model to assess instability and a spatial projection in 3D topography to derive landslide geometry. The strength parameters for modeled landslides that best match the landslide location, area, and volume were derived through an iterative scheme that optimizes the match using predefined matching criteria. The range of different-sized landslides produced shear strength estimates from ~10 to 300 kPa and led to the derivation of a regionally averaged strength envelope characterized by a cohesion of 6 kPa and a friction angle of 53°for the highly fractured limestones that are encountered in this area. Compared to previous full 3Dslope stability analyses in this area, the friction angle using this methodology was found to be generally consistent, but the cohesion was lower. The presented methodology can provide a computationally efficient method to estimate the average shear strength of a geologic unit over large areas, especially where extensive field and laboratory tests on the materials are unavailable or difficult to conduct.

Weibing Gong↗
DOE OSTI2018

Local bounds preserving stabilization for continuous Galerkin discretization of hyperbolic systems

The objective of this paper is to present a local bounds preserving stabilized finite element scheme for hyperbolic systems on unstructured meshes based on continuous Galerkin (CG) discretization in space. A CG semi-discrete scheme with low order artificial dissipation that satisfies the local extremum diminishing (LED) condition for systems is used to discretize a system of conservation equations in space. The low order artificial diffusion is based on approximate Riemann solvers for hyperbolic conservation laws. In this case we consider both Rusanov and Roe artificial diffusion operators. In the Rusanov case, two designs are considered, a nodal based diffusion operator and a local projection stabilization operator. The result is a discretization that is LED and has first order convergence behavior. To achieve high resolution, limited antidiffusion is added back to the semi-discrete form where the limiter is constructed from a linearity preserving local projection stabilization operator. The procedure follows the algebraic flux correction procedure usually used in flux corrected transport algorithms. To further deal with phase errors (or terracing) common in FCT type methods, high order background dissipation is added to the antidiffusive correction. The resulting stabilized semi-discrete scheme can be discretized in time using a wide variety of time integrators. Numerical examples involving nonlinear scalar Burgers equation, and several shock hydrodynamics simulations for the Euler system are considered to demonstrate the performance of the method. In conclusion, for time discretization, Crank–Nicolson scheme and backward Euler scheme are utilized.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

DEVELOPMENT OF A SOFTWARE DESIGN TOOL FOR HYBRID SOLAR-GEOTHERMAL HEAT PUMP SYSTEMS IN HEATING- AND COOLING-DOMINATED BUILDINGS

This project provides an easy-to-use, menu-driven, software tool for designing hybrid solar-geothermal heat pump systems (GHP) for both heating- and cooling-dominated buildings. No such design tool currently exists. In heating-dominated buildings, the design approach takes advantage of glazed solar collectors to effectively balance the annual thermal loads on the ground with renewable solar energy. In cooling-dominated climates, the design approach takes advantage of relatively low-cost, unglazed solar collectors as the heat rejecting component. The primary benefit of hybrid GHPs is the reduced initial cost of the ground heat exchanger (GHX). Furthermore, solar thermal collectors can be used to balance the ground loads over the annual cycle, thus making the GHX fully sustainable; in heating-dominated buildings, the hybrid energy source (i.e., solar) is renewable, in contrast to a typical fossil fuel boiler or electric resistance as the hybrid component; in cooling-dominated buildings, use of unglazed solar collectors as a heat rejecter allows for passive heat rejection, in contrast to a cooling tower that consumes a significant amount of energy to operate, and hybrid GHPs can expand the market by allowing reduced GHX footprint in both heating- and cooling-dominated climates. The design tool allows for the straight-forward design of innovative GHP systems that currently pose a significant design challenge. The project lays the foundations for proper and reliable design of hybrid GHP systems, overcoming a series of difficult and cumbersome steps without the use of a system simulation approach, and without an automated optimization scheme. As new technologies and design concepts emerge, sophisticated design tools and methodologies must accompany them and be made usable for practitioners. Lack of reliable design tools results in reluctance of practitioners to implement more complex systems. A menu-driven software tool for the design of hybrid solar GHP systems is provided that is based on mathematically robust, validated models. An automated optimization tool is used to balance ground loads and incorporated into the simulation engine. With knowledge of the building loads, thermal properties of the ground, the borehole heat exchanger configuration, the heat pump peak hourly and seasonal COP for heating and cooling, the critical heat pump design entering fluid temperature, and the thermal performance of a solar collector, the total GHX length can be calculated along with the area of a supplemental solar collector array and the corresponding reduced GHX length. An economic analysis module allows for the calculation of the lowest capital cost combination of solar collector area and GHX length. ACKNOWLEDGMENTS This project was funded by the United States Department of Energy DOE-DE-FOA-0000116, Recovery Act Geothermal Technologies Program: Ground Source Heat Pumps. The lead contractor, The University of Hartford, was supported by The University of Dayton, and the Oak Ridge National Laboratories. All funding and support for this project as well as contributions of graduate and undergraduate students from the contributing institutions are gratefully acknowledged.

14 SOLAR ENERGY↗
DOE OSTI2015

Multienergy CT acquisition and reconstruction with a stepped tube potential scan

Purpose: Based on an energy-dependent property of matter, one may obtain a pseudomonochromatic attenuation map, a material composition image, an electron-density distribution, and an atomic number image using a dual- or multienergy computed tomography (CT) scan. Dual- and multienergy CT scans broaden the potential of x-ray CT imaging. The development of such systems is very useful in both medical and industrial investigations. In this paper, the authors propose a new dual- and multienergy CT system design (segmental multienergy CT, SegMECT) using an innovative scanning scheme that is conveniently implemented on a conventional single-energy CT system. The two-step-energy dual-energy CT can be regarded as a special case of SegMECT. A special reconstruction method is proposed to support SegMECT. Methods: In their SegMECT, a circular trajectory in a CT scan is angularly divided into several arcs. The x-ray source is set to a different tube voltage for each arc of the trajectory. Thus, the authors only need to make a few step changes to the x-ray energy during the scan to complete a multienergy data acquisition. With such a data set, the image reconstruction might suffer from severe limited-angle artifacts if using conventional reconstruction methods. To solve the problem, they present a new prior-image-based reconstruction technique using a total variance norm of a quotient image constraint. On the one hand, the prior extracts structural information from all of the projection data. On the other hand, the effect from a possibly imprecise intensity level of the prior can be mitigated by minimizing the total variance of a quotient image. Results: The authors present a new scheme for a SegMECT configuration and establish a reconstruction method for such a system. Both numerical simulation and a practical phantom experiment are conducted to validate the proposed reconstruction method and the effectiveness of the system design. The results demonstrate that the proposed SegMECT can provide both attenuation images and material decomposition images of reasonable image quality. Compared to existing methods, the new system configuration demonstrates advantages in simplicity of implementation, system cost, and dose control. Conclusions: This proposed SegMECT imaging approach has great potential for practical applications. It can be readily realized on a conventional CT system.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Coupling an advanced particle microphysics model with WRF-Chem and improving aerosol-climate interaction simulations at regional scales

The main objectives of this project are to improve simulations of the aerosol processes in the WRF-Chem and to investigate the aerosol-climate interactions at regional scales. Under the support of this project, we have successfully incorporated a computationally efficient advanced particle microphysics (APM) model, which has been previously incorporated into a global chemistry transport model (GEOS-Chem), into the framework of the WRF-Chem as an additional aerosol scheme (Luo and Yu, 2011). We have also developed a scheme for calculating regional aerosol optical depth (AOD) from detailed aerosol information resolved by the WRF-Chem-APM model (Yu et al., 2012). Our studies using WRF-Chem-APM show that secondary particles formed via ion-mediated nucleation (IMN) dominate particle number abundance (Luo and Yu, 2011) and aerosol AOD (Yu et al., 2012a) in central and eastern US. More recent applications indicate that secondary particles have significant effect on clouds and the APM improves the ability of WRF-Chem in predicting key cloud properties (Luo and Yu, 2012). In collaborative efforts relevant to aerosol-climate interaction and with partial support from this DOE project, we have contributed to the development and initial application of the Global-Through-Urban Weather Research and Forecasting Model with Chemistry (GU-WRF/Chem) (Zhang et al., 2012), the study of aerosol direct radiative forcing with GEOS-Chem-APM (Ma et al., 2012), the investigation of effect of spectral-dependent surface albedo on Saharan dust direct radiative forcing (Ma and Yu, 2012), and the study of indirect radiative forcing by ion-mediated nucleation of aerosol with CAM5 (Yu et al., 2012b).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

Remote Sensing Characterization of the Urban Landscape for Improvement of Air Quality Modeling

The urban landscape is inherently complex and this complexity is not adequately captured in air quality models, particularly the Community Multiscale Air Quality (CMAQ) model that is used to assess whether urban areas are in attainment of EPA air quality standards, primarily for ground level ozone. This inadequacy of the CMAQ model to sufficiently respond to the heterogeneous nature of the urban landscape can impact how well the model predicts ozone pollutant levels over metropolitan areas and ultimately, whether cities exceed EPA ozone air quality standards. We are exploring the utility of high-resolution remote sensing data and urban growth projections as improved inputs to the meteorology component of the CMAQ model focusing on the Atlanta, Georgia metropolitan area as a case study. These growth projections include "business as usual" and "smart growth" scenarios out to 2030. The growth projections illustrate the effects of employing urban heat island mitigation strategies, such as increasing tree canopy and albedo across the Atlanta metro area, in moderating ground-level ozone and air temperature, compared to "business as usual" simulations in which heat island mitigation strategies are not applied. The National Land Cover Dataset at 30m resolution is being used as the land use/land cover input and aggregated to the 4km scale for the MM5 mesoscale meteorological model and the (CMAQ) modeling schemes. Use of these data has been found to better characterize low densityhburban development as compared with USGS 1 km land use/land cover data that have traditionally been used in modeling. Air quality prediction for fiture scenarios to 2030 is being facilitated by land use projections using a spatial growth model. Land use projections were developed using the 2030 Regional Transportation Plan developed by the Atlanta Regional Commission, the regional planning agency for the area. This allows the state Environmental Protection agency to evaluate how these transportation plans will affect fbture air quality.

Quattrochi, Dale A.↗
DOE OSTI2024

Parametric reduced-order modeling for component-oriented treatment and localized nonlinear feature inclusion

Abstract We propose coupling a physics-based reduction framework with a suited response decomposition technique to derive a component-oriented reduction (COR) approach, which is suitable for assembly systems featuring localized nonlinearities. Dependencies on influencing parameters are injected into the reduced-order model (ROM), thus ensuring robustness and validity over a domain of parametric inputs, while capturing nonlinear effects. The implemented approach employs individual component modes to capture localized features while additionally relying on reduced modes of a global nature to approximate the system’s dynamics accurately. The global modes are derived from a linear monolithic system, defined as a result of a coordinate separation scheme, which permits the proposed COR-ROM to naturally couple the response between linear and nonlinear subdomains. The derived low-order representation utilizes a proper orthogonal decomposition projection and is additionally reinforced with the inclusion of a hyper-reduction technique to capture the underlying high-fidelity model response while providing accelerated computations. The resulting approach is exemplified in the synthetic case studies of a four-story shear frame with multiple nonlinear regions driven by hysteresis and a large-scale kingpin connection featuring plasticity.

Vlachas, Konstantinos (ORCID:000000029124219X)↗
DOE OSTI2022

Montage electron tomography of vitrified specimens

Cryo-electron tomography provides detailed views of macromolecules in situ. However, imaging a large field of view to provide more cellular context requires reducing magnification during data collection, which in turn restricts the resolution. To circumvent this trade-off between field of view and resolution, we have developed a montage data collection scheme that uniformly distributes the dose throughout the specimen. In this approach, sets of slightly overlapping circular tiles are collected at high magnification and stitched to form a composite projection image at each tilt angle. These montage tilt-series are then reconstructed into massive tomograms with a small pixel size but a large field of view. For proof-of-principle, we applied this method to the thin edge of HeLa cells. Thon rings to better than 10 Å were detected in the montaged tilt-series, and diverse cellular features were observed in the resulting tomograms. These results indicate that the additional dose required by this technique is not prohibitive to performing structural analysis to intermediate resolution across a large field of view. We anticipate that montage tomography will prove particularly useful for lamellae, increase the likelihood of imaging rare cellular events, and facilitate visual proteomics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Efimov-like states and quantum funneling effects on synthetic hyperbolic surfaces

Engineering lattice models with tailored inter-site tunnelings and onsite energies could synthesize essentially arbitrary Riemannian surfaces with highly tunable local curvatures. Here, we point out that discrete synthetic Poincaré half-planes and Poincaré disks, which are created by lattices in flat planes, support infinitely degenerate eigenstates for any nonzero eigenenergies. Such Efimov-like states exhibit a discrete scaling symmetry and imply an unprecedented apparatus for studying quantum anomaly using hyperbolic surfaces. Furthermore, all eigenstates are exponentially localized in the hyperbolic coordinates, signifying the first example of quantum funneling effects in Hermitian systems. As such, any initial wave packet travels towards the edge of the Poincaré half-plane or its equivalent on the Poincaré disk, delivering an efficient scheme to harvest light and atoms in two dimensions. Furthermore, our findings unfold the intriguing properties of hyperbolic spaces and suggest that Efimov states may be regarded as a projection from a curved space with an extra dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Relativistic two-component projection-based quantum embedding for open-shell systems

In this work, we present a relativistic quantum embedding formalism capable of variationally treating relativistic effects, including scalar-relativity and spin–orbit coupling. We extend density functional theory (DFT)-in-DFT projection-based quantum embedding to a relativistic two-component formalism, where the full spin magnetization vector form is retained throughout the embedding treatment. To benchmark various relativistic embedding schemes, spin–orbit splitting of the nominally t 2g valence manifold of W(CO) 6 , exchange coupling of [(H 3 N) 4 Cr(OH) 2 Cr(NH 3 ) 4 ] 4+ , and the dissociation potential curve of WF 6 are investigated. The relativistic embedding formalism introduced in this work is well suited for efficient modeling of open-shell systems containing late transition metal, lanthanide, and actinide molecular complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Towards the clinical implementation of iterative low-dose cone-beam CT reconstruction in image-guided radiation therapy: Cone/ring artifact correction and multiple GPU implementation

Purpose: Compressed sensing (CS)-based iterative reconstruction (IR) techniques are able to reconstruct cone-beam CT (CBCT) images from undersampled noisy data, allowing for imaging dose reduction. However, there are a few practical concerns preventing the clinical implementation of these techniques. On the image quality side, data truncation along the superior–inferior direction under the cone-beam geometry produces severe cone artifacts in the reconstructed images. Ring artifacts are also seen in the half-fan scan mode. On the reconstruction efficiency side, the long computation time hinders clinical use in image-guided radiation therapy (IGRT). Methods: Image quality improvement methods are proposed to mitigate the cone and ring image artifacts in IR. The basic idea is to use weighting factors in the IR data fidelity term to improve projection data consistency with the reconstructed volume. In order to improve the computational efficiency, a multiple graphics processing units (GPUs)-based CS-IR system was developed. The parallelization scheme, detailed analyses of computation time at each step, their relationship with image resolution, and the acceleration factors were studied. The whole system was evaluated in various phantom and patient cases. Results: Ring artifacts can be mitigated by properly designing a weighting factor as a function of the spatial location on the detector. As for the cone artifact, without applying a correction method, it contaminated 13 out of 80 slices in a head-neck case (full-fan). Contamination was even more severe in a pelvis case under half-fan mode, where 36 out of 80 slices were affected, leading to poorer soft tissue delineation and reduced superior–inferior coverage. The proposed method effectively corrects those contaminated slices with mean intensity differences compared to FDK results decreasing from ∼497 and ∼293 HU to ∼39 and ∼27 HU for the full-fan and half-fan cases, respectively. In terms of efficiency boost, an overall 3.1 × speedup factor has been achieved with four GPU cards compared to a single GPU-based reconstruction. The total computation time is ∼30 s for typical clinical cases. Conclusions: The authors have developed a low-dose CBCT IR system for IGRT. By incorporating data consistency-based weighting factors in the IR model, cone/ring artifacts can be mitigated. A boost in computational efficiency is achieved by multi-GPU implementation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗