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DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

A PRECISE CLUSTER MASS PROFILE AVERAGED FROM THE HIGHEST-QUALITY LENSING DATA

We outline our methods for obtaining high-precision mass profiles, combining independent weak-lensing distortion, magnification, and strong-lensing measurements. For massive clusters, the strong- and weak-lensing regimes contribute equal logarithmic coverage of the radial profile. The utility of high-quality data is limited by the cosmic noise from large-scale structure along the line of sight. This noise is overcome when stacking clusters, as too are the effects of cluster asphericity and substructure, permitting a stringent test of theoretical models. We derive a mean radial mass profile of four similar mass clusters of high-quality Hubble Space Telescope and Subaru images, in the range R = 40-2800 kpc h {sup -1}, where the inner radial boundary is sufficiently large to avoid smoothing from miscentering effects. The stacked mass profile is detected at 58{sigma} significance over the entire radial range, with the contribution from the cosmic noise included. We show that the projected mass profile has a continuously steepening gradient out to beyond the virial radius, in remarkably good agreement with the standard Navarro-Frenk-White form predicted for the family of cold dark matter (CDM) dominated halos in gravitational equilibrium. The central slope is constrained to lie in the range, -dln {rho}/dln r = 0.89{sup +0.27}{sub -0.39}. The mean concentration is c{sub vir} = 7.68{sup +0.42}{sub -0.40} (at M{sub vir} = 1.54{sup +0.11}{sub -0.10} x 10{sup 15} M{sub sun} h {sup -1}), which is high for relaxed, high-mass clusters, but consistent with {Lambda}CDM when a sizable projection bias estimated from N-body simulations is considered. This possible tension will be more definitively explored with new cluster surveys, such as CLASH, LoCuSS, Subaru Hyper Suprime-Cam, and XXM-XXL, to construct the c{sub vir}-M{sub vir} relation over a wider mass range.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Thermally Insulating Transparent Barrier (THINNER) coatings on single pane windows

Conventional silica aerogel monoliths can provide remarkable thermal insulation but the presence of large pores (> 30 nm) tends to scatter visible light and render the material opaque or translucent instead of transparent. In addition, they are prone to cracking during synthesis and handling which makes them difficult to integrate in products and in particular in window solutions. This project developed two new solgel synthesis methods using silica precursors or preformed silica nanoparticles and ambient drying to produce mesoporous organo-silica monoliths. The monoliths were (i) thermally insulating, (ii) optically transparent, (iii) flexible, and (iv) hydrophobic. They feature porosity ranging from 50% to 90% with narrow pore size distribution with pore less than 20 nm resulting in excellent optical clarity (haze < 2%) and very low thermal conductivity (< 30 mW/mK). Interestingly, not only porosity but also pore size and mass fractal dimension were found to affect the thermal conductivity of the mesoporous silica. The superior transparency of the monoliths was shown to be attributed to dependent scattering among silica nanoparticles. Flexibility was achieved through trimethylchlorosilane surface modification. Furthermore, process scale-up and integration of the ambigel monoliths into window solutions using optically clear adhesives were also demonstrated in 6”x6” double-pane windows. The aerogel and the window solution were shown to be durable to accelerated aging under UV, moisture, and/or temperature gradient and thermal cycling. Overall, the window solution achieved the technical performance and the cost target of $10/sqft set for the SHIELD program. However, scaling to industry relevant scale (> 10’x10’) remains a challenge due to requirements on the drying process and fume hood size and to the propensity of large aerogel slab to crack during drying.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Linking international technical specifications for acoustic characterization of marine energy converter sounds with environmental compliance criteria

As new ocean energy technologies emerge and are deployed for testing and operations, sound emissions are a potential concern for environmental effects to marine life. Consistent acoustic measurement and data analysis methods can help promote comparisons of technologies and transferability between project sites. In 2022, acoustic emissions from a prototype scale wave energy converter (WEC) were characterized for a range of environmental conditions and power generation states in the coastal waters off southern California using a set of international technical specifications. Results from the international technical specification analyses were applied to United States regulatory threshold criteria for acoustic impacts to marine mammals and examined in the context of European underwater noise monitoring guidelines. Weighted 24 hour cumulative sound exposure levels SEL24h calculated from the highest power generation state WEC sound pressure levels were often more than 20 dB below threshold criteria for temporary threshold shifts in five relevant marine mammal hearing groups. Following European Union recommendations for analyses and reporting, WEC sound characterization in third octave bands centered at 63 Hz and 125 Hz show clear spatial decay of WEC-generated noise, with more pronounced attenuation at 63 Hz, and a less marked but still detectable gradient at 125 Hz, collectively suggesting a relatively confined acoustic footprint under the observed conditions. The value of the international technical specification approach is highlighted by the isolation of WEC sounds from the surrounding soundscape. This allows for a robust characterization of acoustic emissions through a range of device power generation and sea states. Furthermore, in threshold-based regulatory contexts like the U.S., this facilitates direct evaluation of source contributions, while in broader monitoring frameworks used in the E.U. it provides a reproducible foundation for assessing the contribution of emerging ocean energy technologies to the underwater acoustic environment.

Haxel, Joseph H. (ORCID:0000000273864761)↗

DOE OSTI2023

Unsupervised Learning Based Interaction Force Model for Nonspherical Particles in Incompressible Flows

This project provides a neural network-based interaction force model for gas-solid flows from low to intermediate Reynolds numbers and concentration, which can be linked to MFiX-DEM. We have constructed a database of the interaction force between the irregular-shaped particles using a spherical harmonic method and the fluid phase based on the particle-resolved direct numerical simulation (PR-DNS) with immersed boundary-based gas kinetic scheme. Unsupervised learning method, i.e., variational auto-encoder (VAE) has been applied to extract the primitive shape factors determining the drag force, lifting forces, and torque. The interaction force model has been trained and validated with a simple but effective multi-layer feed-forward neural network: multi-layer perceptron (MLP), which will be concatenated after the encoder of the previously trained VAE for geometry feature extraction for single, irregular particles. We have trained transpose convolutional neural networks with the PR-DNS data to predict the velocity and pressure gradient of the single particle systems and utilized them to calculate drag force of multi-particle systems. This model can provide high computational efficiency because it does not require collecting multiparticle system data from PR-DNS.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

Thermal / structural analysis of the HB 650 thermal shield

Fermilab’s PIP-II project’s superconducting linear accelerator will drive the next generation of particle accelerators through a revolution in beam intensity. Key to beam intensification are the high efficiencies of niobium-tin superconducting radiofrequency (SRF) cavities operating at cryogenic temperatures near 5 Kelvin. A multifaceted approach is employed to achieve and maintain the extreme temperature. Vacuum provides the first barrier to thermal convection. Physical thermal intercept zones further isolate the exterior shell vacuum vessel at 300 Kelvin from the supercooled beamline. The first thermal intercept lies just inside the exterior vacuum vessel forming the 40 Kelvin zone. This 40K thermal shield is the focus of this investigation. In preparation for operation, the thermal shield is cooled from 300K to 40K in a slow process over 2-1/2 days. The factors limiting the cooling rate are a high thermal gradient which produces thermal strain and high mechanical stress. D ecreasing the time required to reach operational temperatures is the desired research goal. Physical testing data and finite element method (FEM) computer models from the Single Spoke Resonator – 1 (SSR1) and Linac Coherent Light Source (LCLS-II) cryomodules will be evaluated to determine needed design changes. The thermal shield design for the High Beta 650 MHz (HB650) will be modified and analyzed using FEM computer models to determine maximum cooling rate with a target of 50 thermal cycles of life. Maximum allowable stress will be determined through low cycle fatigue calculations.

43 PARTICLE ACCELERATORS↗

NASA NTRS2019

Optimal Control within the Context of Multidisciplinary Design, Analysis, and Optimization

Multidisciplinary design, analysis and optimization involves modeling the interactions of complex systems across a variety of disciplines. The optimization of such systems can be a computationally expensive exercise with multiple levels of nested nonlinear solvers running under an optimizer.The application of optimal control in project development often involves performing trajectory optimization for fixed vehicle designs or parametric sweeps across some key vehicle properties.This information is then relayed to the subsystem design teams who update their designs and relay some bulk characteristics back to the trajectory optimization procedure.This iteration is then repeated until the design closes.However, with increasing interest in more tightly coupled systems, such as electric and hybrid-electric aircraft propulsion and boundary layer ingestion, this process is prone to ignore subtle coupling between vehicle subsystem designs and vehicle operation on a given mission.Integrating trajectory optimization into a tightly coupled multidisciplinary design procedure can be computationally prohibitive, depending on the complexity of the subsystem analyses and the optimal control technique applied.To address these issues a new optimal control software tool, Dymos, has been developed.Dymos is built upon NASA's OpenMDAO software and can leverage its capabilities to efficiently compute gradients for the optimization and optimize complex models in parallel on distributed memory systems.This report provides some explanation into the numerical methods employed in Dymos and provides several use cases that demonstrate its performance on traditional optimal control problems and improvements ino techniques have been used extensively in recent decades to solve a variety of optimal control problems, typically in the form of aerospace vehicle trajectory optimization.

pseudospectral↗

DOE OSTI2013

Evaluation of the cone beam CT for internal target volume localization in lung stereotactic radiotherapy in comparison with 4D MIP images

Purpose: To investigate whether the three-dimensional cone-beam CT (CBCT) is clinically equivalent to the four-dimensional computed tomography (4DCT) maximum intensity projection (MIP) reconstructed images for internal target volume (ITV) localization in image-guided lung stereotactic radiotherapy.Methods: A ball-shaped polystyrene phantom with built-in cube, sphere, and cone of known volumes was attached to a motor-driven platform, which simulates a sinusoidal movement with changeable motion amplitude and frequency. Target motion was simulated in the patient in a superior-inferior (S-I) direction with three motion periods and 2 cm peak-to-peak amplitudes. The Varian onboard Exact-Arms kV CBCT system and the GE LightSpeed four-slice CT integrated with the respiratory-position-management 4DCT scanner were used to scan the moving phantom. MIP images were generated from the 4DCT images. The clinical equivalence of the two sets of images was evaluated by comparing the extreme locations of the moving objects along the motion direction, the centroid position of the ITV, and the ITV volumes that were contoured automatically by Velocity or calculated with an imaging gradient method. The authors compared the ITV volumes determined by the above methods with those theoretically predicted by taking into account the physical object dimensions and the motion amplitudes. The extreme locations were determined by the gradient method along the S-I axis through the center of the object. The centroid positions were determined by autocenter functions. The effect of motion period on the volume sizes was also studied.Results: It was found that the extreme locations of the objects determined from the two image modalities agreed with each other satisfactorily. They were not affected by the motion period. The average difference between the two modalities in the extreme locations was 0.68% for the cube, 1.35% for the sphere, and 0.5% for the cone, respectively. The maximum difference in the centroid position of the cylinder, sphere, and cone was less than 1.4 mm between the two modalities for all motion periods studied. For the ITV volume evaluation, the authors found that both MIP-based and CBCT-based ITVs increased with increases of motion period. Furthermore, the MIP-based ITV volumes were generally larger than those determined from the CBCT images, with the difference in autocontoured volumes being 2.57%, 1.66%, and 1.82% for the sphere, cylinder, and cone, respectively, while these differences increased to 9.57%, 3.52%, 8.71% for the above objects when the gradient method was used. The authors found that the autocontour method was accurate enough to predict the actual ITV values with the absolute differences less than 2.4% comparing to the theoretically predicted values.Conclusions: The extreme location and the centroid position of the objects agree with each other between the two image modalities when the breathing motion is sinusoidal. Although the ITV volumes delineated from both image modalities changed with the motion period, the differences in ITV between the two modalities were minimal when an optimized window level was used. The authors’ results suggest that CBCT and MIP images are equivalent in determining an ITV's position in the conditions studied. The CBCT is adequate in providing imaging-guidance for lung cancer treatment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2025

Numerical Analysis of High-Order Modes in SRF Resonators for Particle Accelerators

Over the past decades, superconducting technology has rapidly evolved towards high accelerating gradients and low surface resistance, making it possible to operate particle accelerators with high average beam currents and large duty factors. However, RF losses due to coherent excitation of the HOM become the limiting factor for these regimes. Unlike the cavity operating mode, which is tuned separately, the HOM parameters can significantly vary from one cavity to another due to finite mechanical tolerances during the manufacturing process. Thus, it is of utmost importance to know the HOM parameter spread in advance in order to predict unexpected cryogenic losses, overheating of beam line components and maintain stable beam dynamics. In this paper, we present a method for generating cavity geometry with an arbitrary spread of mechanical imperfections and numerically evaluating HOM statistics. Knowing the spread of HOM parameters, we calculated the probability of resonant HOM losses in SRF accelerating cavities used in CW beam current machines such as the PIP-II and LCLS-II linacs, as well as for the SRF crab-cavity for the ILC project. Finally, we present experimental results of HOM spectra measurements in hundreds of 1.3 GHz cavities installed in LCLS-II cryomodules. Studying the effects of HOM excitation results in specifications of the SRF cavity and cryomodule and can significantly impact the efficiency and reliability of the machine operation.

Lunin, Andrei [Fermilab] (ORCID:0000000290096792)↗

DOE OSTI2012

Protein subcellular location pattern classification in cellular images using latent discriminative models

Motivation: Knowledge of the subcellular location of a protein is crucial for understanding its functions. The subcellular pattern of a protein is typically represented as the set of cellular components in which it is located, and an important task is to determine this set from microscope images. In this article, we address this classification problem using confocal immunofluorescence images from the Human Protein Atlas (HPA) project. The HPA contains images of cells stained for many proteins; each is also stained for three reference components, but there are many other components that are invisible. Given one such cell, the task is to classify the pattern type of the stained protein. We first randomly select local image regions within the cells, and then extract various carefully designed features from these regions. This region-based approach enables us to explicitly study the relationship between proteins and different cell components, as well as the interactions between these components. To achieve these two goals, we propose two discriminative models that extend logistic regression with structured latent variables. The first model allows the same protein pattern class to be expressed differently according to the underlying components in different regions. The second model further captures the spatial dependencies between the components within the same cell so that we can better infer these components. To learn these models, we propose a fast approximate algorithm for inference, and then use gradient-based methods to maximize the data likelihood. Results: In the experiments, we show that the proposed models help improve the classification accuracies on synthetic data and real cellular images. The best overall accuracy we report in this article for classifying 942 proteins into 13 classes of patterns is about 84.6%, which to our knowledge is the best so far. In addition, the dependencies learned are consistent with prior knowledge of cell organization.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Recent Advances in Assessing Environmental Effects of Marine Renewable Energy Around the World

Marine renewable energy (MRE) is increasingly of interest to coastal nations as a source of renewable energy that can support climate change mitigation goals as well as provide secure locally-produced energy for coastal and island communities. MRE extracts power from tidal streams, waves, ocean currents, run of rivers, and gradients in the ocean, with specialized devices developed and tested for each energy resource. Alongside development of MRE technologies and systems, first in Europe and then in North America, Australia, Asia, and other regions, it has been universally recognized that there is also a need to examine potential effects on marine animals, habitats, ecosystem processes, local communities and other sea users, to ensure that the MRE industry can be developed in a responsible and sustainable manner. This paper looks at the status of assessment and monitoring for potential environmental effects associated with MRE projects around the world. Over 80 projects were identified worldwide as having been tested, demonstrated, or commercially deployed with associated environmental monitoring. Five of the projects that represent tidal stream, wave, and run of river projects are examined in more detail to determine the types of data and information collected for those projects, the outputs of the monitoring campaigns, and the actions taken as a result of the data collection and analysis. Recommendations are provided for standardization of the monitoring approaches, instruments, and analysis methods at MRE project sites worldwide.

marine renewable energy, environmental effects, ri↗

DOE OSTI2016

TU-H-206-07: Assessment of Geometric Distortion in EPI with a SPAMM Tagged Acquisition

Purpose: Echo planar imaging (EPI) is known to exhibit gross geometric distortion caused by multiple factors, including B0 inhomgeneity and transient eddy currents. However, diffusion weighted (DW) EPI has become indispensable for diagnosis and therapy assessment. We propose a methodology for quantifying distortion in EPI sequences that does not require the use of dedicated spatial accuracy phantoms, enabling flexibility in phantom design for QA of distortion effects in EPI protocols. Methods: The proposed methodology utilizes a saturation technique known as Spatial Modulation of Magnetization (SPAMM) that tags the imaging subject with saturated grid lines. Originally intended for tracking cardiac motion, these grids are applied to assess differences between diffusion weighting directions and b-values, or against a more geometrically robust sequence such as fast spin echo (FSE). The saturation preparation sequence consists of binomially weighted (e.g. 1-3-3-1) pulses interleaved with gradient blips along the frequency encode direction, followed by the same sequence with gradient blips in the phase encode direction. Three phantoms were assessed with these sequences: a spherical head-sized phantom, a large shimming phantom, and a modified PET ACR phantom that included compartments of water, air, oil, and Teflon. Each phantom was acquired with three sequences using parameters from a clinically appropriate protocol (22 cm head or 46 cm abdomen): a conventional DW-EPI sequence (3 DW directions), and both the DW-EPI and FSE sequences with tagging. Differences in grid locations were visualized with minimum intensity projection between images, and measured using intersecting locations on the grids. Results: Grid lines were clearly visualized on tagged images and enabled quantification of distortions. Maximum eddy current induced errors of 10.8 to 14.8 mm were observed in areas away from isocenter with DW gradients applied in various directions. Conclusion: SPAMM tagging provides a promising mechanism for assessing spatial distribution of distortion in EPI sequences.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Radiopure ZnMoO{sub 4} scintillating bolometers for the LUMINEU double-beta experiment

The results of R&D of radiopure zinc molybdate (ZnMoO{sub 4}) based scintillating bolometers for the LUMINEU (Luminescent Underground Molybdenum Investigation for NEUtrino mass and nature) double-beta decay experiment are presented. A dedicated two-stage molybdenum purification technique (sublimation in vacuum and recrystallization from aqueous solutions) and an advanced directional solidification method (the low-thermal-gradient Czochralski technique) were utilized to produce high optical quality large mass (∼1 kg) ZnMoO{sub 4} crystal boules and first {sup 100}Mo (99.5%) enriched Zn{sup 100}MoO{sub 4} crystal scintillator (mass of ∼0.2 kg). Scintillating bolometers based on ZnMoO{sub 4} (≈ 0.33 kg) and Zn{sup 100}MoO{sub 4} (≈ 0.06 kg) scintillation elements and high purity Ge wafers were tested in the EDELWEISS set-up at the Modane Underground Laboratory (France). Long term low temperature tests demonstrate excellent detectors’ performance and effectiveness of the purification and solidification procedures for the achievement of high radiopurity of the material, in particular with a bulk activity of {sup 228}Th and {sup 226}Ra below 4 µBq/kg. The adopted protocol was used to produce for the first time a large volume Zn{sup 100}MoO{sub 4} crystal scintillator (mass of ∼1.4 kg, {sup 100}Mo enrichment is 99.5%) to search for neutrinoless double-beta decay of {sup 100}Mo in the framework of the LUMINEU project.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Development of a molecularly informed biogeochemical framework for reactive transport modeling of subsurface carbon inventories, transformations and fluxes (Final Report)

The overall objective of the project was to combine new molecular-level characterization strategies with soil carbon flux measurements to develop and evaluate model representations of subsurface carbon cycling. We expanded on existing studies in the East River watershed, Colorado, in collaboration with the Berkeley Lab Watershed Function Scientific Focus Area (SFA), SLAC Groundwater Quality SFA, and Rocky Mountain Biological Laboratory (RMBL) to develop an elevation and vegetation gradient that is now the subject of long-term monitoring by the USGS. To achieve the overall objective, we combined field studies of soil respiration with laboratory analyses, ranging from spectroscopy to incubation studies. This combination of techniques enabled us to develop a new understanding of the drivers of high-elevation soil respiration. In the process, we developed three new modeling approaches that improve our ability to conceptualize and ultimately to represent soil respiration in numerical models. The first approach is a plot-scale transient inverse model that can be used to determine in situ CO 2 production rates from measured concentration profiles and surface fluxes. Application of this method revealed the importance of plant phenology and deep CO 2 production in moderating CO 2 fluxes to the atmosphere. The second modeling approach is a molecular-scale tool that enables spectroscopic and elemental data for carbon speciation to be transformed into functional group abundances, or the ‘SOC-fga model’. This method uniquely enables carbon speciation to be tracked within a reactive transport framework to partition carbon among different pathways and storage zones within the soil. The third modeling tool builds strongly on the previous approaches and captures the microbial processes driving heterotrophic respiration. This ‘dormancy model’ allows the native soil microbial population to respond transiently to the presence or absence of water in order to catalyze carbon respiration. This approach was also compared to the simpler and more widely used first-order model using two experimental datasets with different temporal and spatial resolutions. Our results illustrate that the simpler first order model provides a robust and efficient representation of deep (>1 meter) soil respiration, but that shallow soils, where most respiration occurs, require explicit representation of moisture-dependent activation and dormancy rates. By assessing soil organic carbon turnover at multiple scales, we see a complex array of controls emerge. Atte scale of a hillslope, spatial heterogeneity in soil respiration rates dominates and is uncorrelated with instantaneous soil moisture and plant community. At the profile scale, the balance between plant inputs and water availability is the dominant control. At the microbial to molecular scale, physiological processes associated with carbon use and carbon speciation are important controls. These scale-dependent controls emphasize the need for new modeling approaches that examine their interactions and hierarchies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Two self-referencing methods for the measurement of beam spot position

Purpose: Two quantitative methods of measuring electron beam spot position with respect to the collimator axis of rotation (CAOR) are described. Methods: Method 1 uses a cylindrical ion chamber (IC) mounted on a jig corotational with the collimator making the relationship among the chamber, jaws, and CAOR fixed and independent of collimator angle. A jaw parallel to the IC axis is set to zero and the IC position adjusted so that the IC signal is approximately 50% of the open field value, providing a large dose gradient in the region of the IC. The cGy/MU value is measured as a function of collimator rotation, e.g., every 30 Degree-Sign . If the beam spot does not lie on the CAOR, the signal from the ion chamber will vary with collimator rotation. Based on a measured spatial sensitivity, the distance of the beam spot from the CAOR can be calculated from the IC signal variation with rotation. The 2nd method is image based. Two stainless steel rods, 3 mm in diameter, are mounted to a jig attached to the Linac collimator. The rods, offset from the CAOR, lay in different planes normal to the CAOR, one at 158 cm SSD and the other at 70 cm SSD. As the collimator rotates the rods move tangent along an envelope circle, the centers of which are on the CAOR in their respective planes. Three images, each at a different collimator rotation, containing the shadows of both rods, are acquired on the Linac EPID. At each angle the shadow of the rods on the EPID defines lines tangent to the projection of the envelope circles. From these the authors determine the projected centers of the two circles at different heights. From the distance of these two points using the two heights and the source to EPID distance, the authors calculate the distance of the beam spot from the CAOR. Measurements with all two techniques were performed on an Elekta Linac. Measurements were performed with the beam spot in nominal clinical position and in a deliberately offset position. Measurements were also performed using the Flexmap image registration/ball-bearing test. Results: Within their uncertainties, both methods report the same beam spot displacement. In clinical use, a total of 203 monthly beam spot measurements on 14 different beams showed an average displacement of 0.11 mm ({sigma}= 0.07 mm) in-plane and 0.10 mm ({sigma}= 0.07 mm) cross-plane with maximum displacement of 0.37 mm in-plane and 0.34 mm cross-plane. Conclusions: The methods described provide a quantitative measure of beam spot position, are easy to use, and provide another tool for Linac setup and quality assurance. Fundamental to the techniques is that they are self-referencing-i.e., they do not require the user to independently define the CAOR.

43 PARTICLE ACCELERATORS↗

NASA NTRS2013

Recent Development in the CESE Method for the Solution of the Navier-Stokes Equations Using Unstructured Triangular or Tetrahedral Meshes With High Aspect Ratio

In the multidimensional CESE development, triangles and tetrahedra turn out to be the most natural building blocks for 2D and 3D spatial meshes. As such the CESE method is compatible with the simplest unstructured meshes and thus can be easily applied to solve problems with complex geometries. However, because the method uses space-time staggered stencils, solution decoupling may become a real nuisance in applications involving unstructured meshes. In this paper we will describe a simple and general remedy which, according to numerical experiments, has removed any possibility of solution decoupling. Moreover, in a real-world viscous flow simulation near a solid wall, one often encounters a case where a boundary with high curvature or sharp corner is surrounded by triangular/tetrahedral meshes of extremely high aspect ratio (up to 106). For such an extreme case, the spatial projection of a space-time compounded conservation element constructed using the original CESE design may become highly concave and thus its centroid (referred to as a spatial solution point) may lie far outside of the spatial projection. It could even be embedded beyond a solid wall boundary and causes serious numerical difficulties. In this paper we will also present a new procedure for constructing conservation elements and solution elements which effectively overcomes the difficulties associated with the original design. Another difficulty issue which was addressed more recently is the wellknown fact that accuracy of gradient computations involving triangular/tetrahedral grids deteriorates rapidly as the aspect ratio of grid cells increases. The root cause of this difficulty was clearly identified and several remedies to overcome it were found through a rigorous mathematical analysis. However, because of the length of the current paper and the complexity of mathematics involved, this new work will be presented in another paper.

Chang, Sin-Chung↗

NASA NTRS1999

Project Description and Publications List for UAH CMMR

This research combines a state of the art X-ray Transmission Microscope, XTM, with a specially designed x-ray transparent horizontal Bridgman furnace to image (with resolutions up to 3 micrometers) the solidification of metal alloys in real-time. The objective is to obtain real-time dynamic data to provide direct measure of the solute profile in the liquid, phase coalescence and growth in the liquid, and the detailed interface morphology (e,g., dendrites and cells) during solidification. We are also enhancing the XTM data with precise solid-liquid interfacial temperature and the thermal gradient measurement techniques, and working on the application of this technology to the study of the fundamentals of solidification in microgravity. Over the last several years we have successfully imaged in real-time: interfacial-morphologies, phase growth, coalescence, incorporation of phases into the growing interface, and the solute boundary layer in the liquid at the solid-liquid interface. We have also measured true local growth rates and can evaluate segregation structures in the solid. Interfacial undercoolings are being measured either with a special Seebeck furnace or with micro-thermocouple arrays we are developing. These later techniques are presently being incorporated with the XTM furnace. This last year emphasized the investigation of the solute layer in the melt during solidification. Methods were developed to quantify the solute concentrations using x-ray absorption and to compare to predictions from simulations. In addition, work is being completed on a brass-board portable XTM that incorporates a vertical Bridgman furnace.

Kaukler, William F.↗

DOE OSTI2017

Quantum Mechanical Simulations of Complex Nanostructures for Photovoltaic Applications

A quantitative understanding of the electronic excitations in nanostructures, especially complex nanostructures, is crucial for making new-generation photovoltaic (PV) cells based on nanotechnology, which have high efficiency and low cost. Yet current quantum mechanical simulation methods are either computationally too expensive or not accurate and reliable enough, hindering the rational design of the nanoscale PV cells. The PI seeks to develop new methodologies to overcome the challenges in this very difficult and long-lasting problem, pushing the field forward so that electronic excitations can be accurately predicted for systems involving thousands of atoms. The primary objective of this project is to develop new approaches for electronic excitation calculations that are more accurate than traditional density functional theory (DFT) and are applicable to systems larger than what current beyond-DFT methods can treat. In this proposal, the PI will first address the excited-state problem within the DFT framework to obtain quasiparticle energies from both Kohn-Sham (KS) eigenvalues and orbitals; and the electron-hole binding energy will be computed based on screened Coulomb interaction of corresponding DFT orbitals. The accuracy of these approaches will be examined against many-body methods of GW/BSE and quantum Monte Carlo (QMC). The PI will also work on improving the accuracy and efficiency of the GW/BSE and QMC methods in electronic excitation computations by using better KS orbitals obtained from orbital-dependent DFT as inputs. Then an extended QMC database of ground- and excited-state properties will be developed, and this will be spot checked and supplemented with data from GW/BSE calculations. The investigation will subsequently focus on the development of an improved exchange-correlation (XC) density functional beyond the current generalized gradient approximation (GGA) level of parameterization, with parameters fitted to the QMC database. This will allow the ground-state properties of focus systems to be more precisely predicted using DFT. These new developments will then be applied to investigate a chosen set of complex nanostructures that have great potential for opening new routes in designing materials with improved transport, electronic, and optical properties for PV and other optoelectronic usages: (1) Hybrid interfaces between materials with distinct electronic and optical properties, such as organic molecules (conjugated polymers, e.g. P3HT) and inorganic semiconducting materials (Si and ZnO). Complicated interface structures, including interface bonding configurations, compositional and geometrical blending patterns, interfacial defects, and various sizes and shapes of inorganic nanomaterials, will be considered for the purpose of understanding the working mechanisms of present organic/nano PV systems and designing optimum interface structures for fast charge separation and injection. (2) Complex-structured semiconducting nanomaterials that could induce charge separation without pn- or hetero-junctions. The new methodology will allow the PI to investigate the performance of realistic semiconducting nanomaterials of internal (impurities, defects, etc.) and external (uneven surface, mechanical twisting and bending, surface chemistry, etc.) complexities on optical absorption and charge transport against charge trapping and recombination. Of particular interest is whether such structural complexity in a single material could even be beneficial for PV usage, for example, charge separation through morphology control. Successful completion of the proposed DFT methodology would have a far-reaching impact on our ability to study and exploit the nature of electronic excitations in complex materials, advancing the design of next-generation electronic and optoelectronic devices in all facets of renewable energy conversion and storage, including photovoltaics, thermoelectricity, photochemistry, etc.

14 SOLAR ENERGY↗