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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Calcium Phosphate Constraints in HLW Glasses: Phosphate Liquidus Model

About 50 million gallons of high-level mixed waste is currently stored in underground tanks at the United States Department of Energy’s (DOE’s) Hanford site in the State of Washington. The Hanford Tank Waste Treatment and Immobilization Plant (WTP) will provide DOE’s Office of River Protection (ORP) with a means of treating this waste by vitrification for subsequent disposal. The tank waste will be separated into low- and high-activity waste fractions, which will then be vitrified respectively into Immobilized Low Activity Waste (ILAW) and Immobilized High Level Waste (IHLW) products. The ILAW product will be disposed in an engineered facility on the Hanford site while the IHLW product is designed for acceptance into a national geological disposal facility for high-level nuclear waste. The ILAW and IHLW products must meet a variety of requirements before they can be accepted for disposal. Glass property-composition models will be used to control the vitrification process at the WTP to ensure that the glass meets product quality and processability requirements. The quality and the validity ranges of the property-composition models and the supporting database will greatly influence waste treatment operations, including the waste loading that is achievable in the glass for each waste composition. The current baseline models for operation of the WTP were developed under the Bechtel National, Inc. (BNI) WTP contract. These models were based on LAW and HLW glass property data over a range of compositions that was guided primarily by the WTP contract and the set of tanks specified therein. The HLW testing was directed towards waste streams from the then-planned early feed tanks for the WTP (i.e., AZ-101, AZ-102, C-106/AY-102, and C-104/AY-101). These wastes are high in iron (AZ-101, AZ-102, and C-106/AY-102) or thorium (C-104/AY-101). While the baseline models may be adequate for commissioning of the facility and processing of the specified tanks, refinements and extensions or augmentations of these models will be required to process the balance of the tank waste inventory. The overall mission of the WTP will require the immobilization of tank waste compositions that are variously dominated by mixtures of aluminum, chromium, bismuth, iron, phosphorous, zirconium, and sulfur compounds as waste-loading-limiting components. Further, the WTP contract includes minimum waste loading requirements that are generally rather modest while loadings significantly higher than those in the current baseline are likely achievable. In order to achieve these higher waste loadings and to expand the applicable composition regions, new models will be needed to support the optimized operation of the WTP. Since the development of the baseline WTP models, ORP directed a program of work at the Vitreous State Laboratory (VSL) to examine various approaches for optimization of the performance of the WTP, including increasing the waste loadings in the LAW and HLW glass products. That work involved HLW rich in Al, Al+Na, Cr, Bi, S, Zr, Sr, P and Fe, in contrast to old baseline models that were based mostly on HLW tanks that were high in Fe, with one other that was also high in Th. Glass property data collected under the ORP program were compiled and combined with data collected to develop the WTP models. The combined databases have been used to update pre-existing HLW composition models or to develop new models for properties such as Product Consistency Test (PCT) responses, spinel crystallization (one-percent crystal fraction temperature, T 1% ), melt viscosity, melt electrical conductivity, nepheline formation upon slow cooling (i.e., Canister Centerline Cooling [CCC]), and Toxicity Characteristic Leach Procedure (TCLP) Cd response. While spinel is typically the most commonly occurring phase in HLW glasses, other phases can be limiting depending on the waste and glass composition. For example, various phosphate phases can become important as the phosphorus content increases. Lithium phosphate crystallization can impact PCT releases of HLW glasses, while calcium phosphate phases forming in the cold-cap can deleteriously impact feed processing in the melter. At present, however, no models exist that relate glass composition and crystallization of phosphate phases in general and calcium phosphate in particular. The present work was therefore directed towards the initial development of such models. Future work may be directed at studying amorphous phase separation in high phosphate HLW glasses. Within the River Protection Project, feed compositions are projected using the Hanford Tank Waste Operations Simulator (HTWOS), a dynamic computer model that tracks the waste through storage, retrieval, feed staging, and treatment processes. A review of the HTWOS data shows that WTP will process 4106 batches of HLW glass for the overall mission (System Plan Rev. 6, ORP-11242), each with its own waste feed and glass composition. Some of the projected HTWOS feed batches are expected to have relatively high concentrations of phosphorous compared to typical HLW streams. In the 4106 batches of HLW for the overall WTP mission P 2 O 5 varies from 0.59 wt% to 13.00 wt%, with 95 batches containing at least 10 wt% P 2 O 5 . Occurrences of phosphate crystals have commonly been noted in glasses with high bismuth and phosphorus contents. In addition, recently collected data from a set of statistically designed HLW matrix glasses prepared and characterized to support enhancement of the HLW glass property-composition models identified apatite in a number of glass samples. However, the current HLW model for crystallization (one-percent crystal fraction temperature) is applicable only to spinel crystallization in glasses. Previous projections of waste loadings and glass volume (such as those in System Plan Rev. 6, ORP-11242) have used preliminary constraints for calcium phosphate crystallization that are based on the limited available data. Additional data and improved constraints or, preferably, models that relate glass composition to crystallization of phosphate-containing phases, are therefore needed to support HLW vitrification at the WTP. The present study focuses on the development of such a model based on data from previously characterized glasses and a set of newly fabricated glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Deep Learning without Global Optimization by Random Fourier Neural Networks

Here we introduce a new training algorithm for deep neural networks that utilize random complex exponential activation functions. Our approach employs a Markov chain Monte Carlo sampling procedure to iteratively train network layers, avoiding global and gradient-based optimization while maintaining error control. It consistently attains the theoretical approximation rate for residual networks with complex exponential activation functions, determined by network complexity. Additionally, it enables efficient learning of multiscale and high-frequency features, producing interpretable parameter distributions. Despite using sinusoidal basis functions, we do not observe Gibbs phenomena in approximating discontinuous target functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Stochastic gradient descent algorithm for stochastic optimization in solving analytic continuation problems

We propose a stochastic gradient descent based optimization algorithm to solve the analytic continuation problem in which we extract real frequency spectra from imaginary time Quantum Monte Carlo data. The procedure of analytic continuation is an ill-posed inverse problem which is usually solved by regularized optimization methods, such like the Maximum Entropy method, or stochastic optimization methods. The main contribution of this work is to improve the performance of stochastic optimization approaches by introducing a supervised stochastic gradient descent algorithm to solve a flipped inverse system which processes the random solutions obtained by a type of Fast and Efficient Stochastic Optimization Method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of a star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamics based on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models cannot be selected arbitrarily. If the free parameters are properly defined, the reverse CG procedure also yields an accurate effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces the many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Accelerating flux balance calculations in genome-scale metabolic models by localizing the application of loopless constraints

Abstract Background Genome-scale metabolic network models and constraint-based modeling techniques have become important tools for analyzing cellular metabolism. Thermodynamically infeasible cycles (TICs) causing unbounded metabolic flux ranges are often encountered. TICs satisfy the mass balance and directionality constraints but violate the second law of thermodynamics. Current practices involve implementing additional constraints to ensure not only optimal but also loopless flux distributions. However, the mixed integer linear programming problems required to solve become computationally intractable for genome-scale metabolic models. Results We aimed to identify the fewest needed constraints sufficient for optimality under the loopless requirement. We found that loopless constraints are required only for the reactions that share elementary flux modes representing TICs with reactions that are part of the objective function. We put forth the concept of localized loopless constraints (LLCs) to enforce this minimal required set of loopless constraints. By combining with a novel procedure for minimal null-space calculation, the computational time for loopless flux variability analysis (ll-FVA) is reduced by a factor of 10–150 compared to the original loopless constraints and by 4–20 times compared to the current fastest method Fast-SNP with the percent improvement increasing with model size. Importantly, LLCs offer a scalable strategy for loopless flux calculations for multi-compartment/multi-organism models of large sizes, for example, shortening the CPU time for ll-FVA from 35 h to less than 2 h for a model with more than104 reactions. Availability and implementation Matlab functions are available in the Supplementary Material or at https://github.com/maranasgroup/lll-FVA Supplementary information Supplementary data are available at Bioinformatics online.

Chan, Siu H. J. (ORCID:000000027707656X)↗
DOE OSTI2012

Auto calibration of a cone-beam-CT

Purpose: This paper introduces a novel autocalibration method for cone-beam-CTs (CBCT) or flat-panel CTs, assuming a perfect rotation. The method is based on ellipse-fitting. Autocalibration refers to accurate recovery of the geometric alignment of a CBCT device from projection images alone, without any manual measurements. Methods: The authors use test objects containing small arbitrarily positioned radio-opaque markers. No information regarding the relative positions of the markers is used. In practice, the authors use three to eight metal ball bearings (diameter of 1 mm), e.g., positioned roughly in a vertical line such that their projection image curves on the detector preferably form large ellipses over the circular orbit. From this ellipse-to-curve mapping and also from its inversion the authors derive an explicit formula. Nonlinear optimization based on this mapping enables them to determine the six relevant parameters of the system up to the device rotation angle, which is sufficient to define the geometry of a CBCT-machine assuming a perfect rotational movement. These parameters also include out-of-plane rotations. The authors evaluate their method by simulation based on data used in two similar approaches [L. Smekal, M. Kachelriess, S. E, and K. Wa, 'Geometric misalignment and calibration in cone-beam tomography,' Med. Phys. 31(12), 3242-3266 (2004); K. Yang, A. L. C. Kwan, D. F. Miller, and J. M. Boone, 'A geometric calibration method for cone beam CT systems,' Med. Phys. 33(6), 1695-1706 (2006)]. This allows a direct comparison of accuracy. Furthermore, the authors present real-world 3D reconstructions of a dry human spine segment and an electronic device. The reconstructions were computed from projections taken with a commercial dental CBCT device having two different focus-to-detector distances that were both calibrated with their method. The authors compare their reconstruction with a reconstruction computed by the manufacturer of the CBCT device to demonstrate the achievable spatial resolution of their calibration procedure. Results: Compared to the results published in the most closely related work [K. Yang, A. L. C. Kwan, D. F. Miller, and J. M. Boone, 'A geometric calibration method for cone beam CT systems,' Med. Phys. 33(6), 1695-1706 (2006)], the simulation proved the greater accuracy of their method, as well as a lower standard deviation of roughly 1 order of magnitude. When compared to another similar approach [L. Smekal, M. Kachelriess, S. E, and K. Wa, 'Geometric misalignment and calibration in cone-beam tomography,' Med. Phys. 31(12), 3242-3266 (2004)], their results were roughly of the same order of accuracy. Their analysis revealed that the method is capable of sufficiently calibrating out-of-plane angles in cases of larger cone angles when neglecting these angles negatively affects the reconstruction. Fine details in the 3D reconstruction of the spine segment and an electronic device indicate a high geometric calibration accuracy and the capability to produce state-of-the-art reconstructions. Conclusions: The method introduced here makes no requirements on the accuracy of the test object. In contrast to many previous autocalibration methods their approach also includes out-of-plane rotations of the detector. Although assuming a perfect rotation, the method seems to be sufficiently accurate for a commercial CBCT scanner. For devices which require higher dimensional geometry models, the method could be used as a initial calibration procedure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

TU-H-CAMPUS-JeP3-05: Adaptive Determination of Needle Sequence HDR Prostate Brachytherapy with Divergent Needle-By-Needle Delivery

Purpose: To develop a new method which adaptively determines the optimal needle insertion sequence for HDR prostate brachytherapy involving divergent needle-by-needle dose delivery by e.g. a robotic device. A needle insertion sequence is calculated at the beginning of the intervention and updated after each needle insertion with feedback on needle positioning errors. Methods: Needle positioning errors and anatomy changes may occur during HDR brachytherapy which can lead to errors in the delivered dose. A novel strategy was developed to calculate and update the needle sequence and the dose plan after each needle insertion with feedback on needle positioning errors. The dose plan optimization was performed by numerical simulations. The proposed needle sequence determination optimizes the final dose distribution based on the dose coverage impact of each needle. This impact is predicted stochastically by needle insertion simulations. HDR procedures were simulated with varying number of needle insertions (4 to 12) using 11 patient MR data-sets with PTV, prostate, urethra, bladder and rectum delineated. Needle positioning errors were modeled by random normally distributed angulation errors (standard deviation of 3 mm at the needle’s tip). The final dose parameters were compared in the situations where the needle with the largest vs. the smallest dose coverage impact was selected at each insertion. Results: Over all scenarios, the percentage of clinically acceptable final dose distribution improved when the needle selected had the largest dose coverage impact (91%) compared to the smallest (88%). The differences were larger for few (4 to 6) needle insertions (maximum difference scenario: 79% vs. 60%). The computation time of the needle sequence optimization was below 60s. Conclusion: A new adaptive needle sequence determination for HDR prostate brachytherapy was developed. Coupled to adaptive planning, the selection of the needle with the largest dose coverage impact increases chances of reaching the clinical constraints. M. Borot de Battisti is funded by Philips Medical Systems Nederland B.V.; M. Moerland is principal investigator on a contract funded by Philips Medical Systems Nederland B.V.; G. Hautvast and D. Binnekamp are fulltime employees of Philips Medical Systems Nederland B.V.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Upscaling permeability for three-dimensional fractured porous rocks with the multiple boundary method

Upscaling permeability of grid blocks is crucial for groundwater models. A novel upscaling method for three-dimensional fractured porous rocks is presented. The objective of the study was to compare this method with the commonly used Oda upscaling method and the volume averaging method. First, the multiple boundary method and its computational framework were defined for three-dimensional stochastic fracture networks. Then, the different upscaling methods were compared for a set of rotated fractures, for tortuous fractures, and for two discrete fracture networks. The results computed by the multiple boundary method are comparable with those of the other two methods and fit best the analytical solution for a set of rotated fractures. The errors in flow rate of the equivalent fracture model decrease when using the multiple boundary method. Furthermore, the errors of the equivalent fracture models increase from well-connected fracture networks to poorly connected ones. Finally, the diagonal components of the equivalent permeability tensors tend to follow a normal or log-normal distribution for the well-connected fracture network model with infinite fracture size. By contrast, they exhibit a power-law distribution for the poorly connected fracture network with multiple scale fractures. The study demonstrates the accuracy and the flexibility of the multiple boundary upscaling concept. This makes it attractive for being incorporated into any existing flow-based upscaling procedures, which helps in reducing the uncertainty of groundwater models.

58 GEOSCIENCES↗
DOE OSTI2024

Differentiable Simulation of a Liquid Argon Time Projection Chamber

Liquid argon time projection chambers (LArTPCs) are widely used in particle detection for their tracking and calorimetric capabilities. The particle physics community actively builds and improves high-quality simulators for such detectors in order to develop physics analyses in a realistic setting. The ability of these simulators to mimic real, measured data is limited by the modeling of the physical detectors used for data collection. This modeling can be improved by performing dedicated calibration measurements. Conventional approaches calibrate individual detector parameters or processes one at a time. However, the impact of detector processes is entangled, making this a poor description of the underlying physics. We introduce a differentiable simulator that enables a gradient-based optimization, allowing for the first time a simultaneous calibration of all detector parameters. We describe the procedure of making a differentiable simulator, highlighting the challenges of retaining the physics quality of the standard, non-differentiable version while providing meaningful gradient information. We further discuss the advantages and drawbacks of using our differentiable simulator for calibration. Finally, we provide a starting point for extensions to our approach, including applications of the differentiable simulator to physics analysis pipelines.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Local rules for fabricating allosteric networks

Mechanical properties of disordered networks can be significantly tailored by modifying a small fraction of their bonds. This procedure has been used to design and build mechanical metamaterials with a variety of responses. A long-range “allosteric” response, where a localized input strain at one site gives rise to a localized output strain at a distant site, has been of particular interest. This work presents an approach to incorporating allosteric responses in experimental systems by pruning disordered networks in situ. Previous work has relied on computer simulations to design and predict the response of such systems using a cost function where the response of the entire network to each bond removal is used at each step to determine which bond to prune. It is not feasible to follow such a design protocol in experiments where one has access only to local response at each site. This paper presents design algorithms that allow determination of what bonds to prune based purely on the local forces in the network without employing a cost function; using only local information, allosteric networks are designed in simulations and then built out of real materials. The results show that some pruning strategies work better than others when translated into an experimental system. A method is presented to measure local stresses experimentally in disordered networks. This approach is then used to implement pruning methods to design desired responses in situ. Results from these experiments confirm that the pruning methods are robust and work in a real laboratory material.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phisherman v 1.0

Phisherman is an online software tool that was created to help experimenters study phishing. It can potentially be re-purposed to run other human studies. Phisherman enables studies to be run online, so that users can participate from their own computers. This means that experimenters can get data from subjects in their natural settings. Alternatively, an experimenter can also run the app online in a lab-based setting, if that is desired. The software enables the online deployment of a study that is comprised of three main parts: (1) a consent page, (2) a survey, and (3) an identification task, with instruction/transition screens between each part, allowing the experimenter to provide the user with instructions and messages. Upon logging in, the subject is taken to the permission page, where they agree to or do not agree to take part in the study. If the subject agrees to participate, then the software randomly chooses between doing the survey first (and identification task second) or the identification task first (and survey second). This is to balance possible order effects in the data. Procedurally, in the identification task, the software shows the stimuli to the subject, and asks if she thinks it is a phish (yes/no) and how confident she is about her answer. The subject is given 5 levels of certainty to select from, labeled "low" (1), to "medium" (3), to "high" (5), with the option of picking a level between low and medium (2), and between medium and high (4). After selecting his/her confidence level, then the "Next" button activates, allowing a user to move to the next email. The software saves a given subject's progress in the identification task, so that she may log in and out of the site. The consent page is a space for the experimenter to provide the subject with human studies board /internal review board information, and to formally consent to participate in the study. The survey is a space for the experimenter to provide questions and spaces for the users to input answers (allowing both multiple-choice and free-answer options). Phisherman includes administrative pages for managing the stimuli and users. This includes a tool for the experimenter to create, preview, edit, delete (if desired), and manage stimuli (emails). The stimuli may include pictures (uploaded to an appropriate folder) and links, for realism. The software includes a safety feature that prevents the user from going to any link location or opening a file/image. Instead of re-directing the subject's browser, the software provides a pop-up box with the URL location of where the user would have gone. Another administrative page may be used to create fake subject accounts for testing the software prior to deployment, as well as to delete subject accounts when necessary. Data from the experiment can be downloaded from another administrative page.

Kimura, Margot↗
DOE OSTI2013

DOE SciDAC’s Earth System Grid Center for Enabling Technologies Final Report for University of Southern California Information Sciences Institute

The mission of the Earth System Grid Federation (ESGF) is to provide the worldwide climate-research community with access to the data, information, model codes, analysis tools, and intercomparison capabilities required to make sense of enormous climate data sets. Its specific goals are to (1) provide an easy-to-use and secure web-based data access environment for data sets; (2) add value to individual data sets by presenting them in the context of other data sets and tools for comparative analysis; (3) address the specific requirements of participating organizations with respect to bandwidth, access restrictions, and replication; (4) ensure that the data are readily accessible through the analysis and visualization tools used by the climate research community; and (5) transfer infrastructure advances to other domain areas. For the ESGF, the U.S. Department of Energy’s (DOE’s) Earth System Grid Center for Enabling Technologies (ESG-CET) team has led international development and delivered a production environment for managing and accessing ultra-scale climate data. This production environment includes multiple national and international climate projects (such as the Community Earth System Model and the Coupled Model Intercomparison Project), ocean model data (such as the Parallel Ocean Program), observation data (Atmospheric Radiation Measurement Best Estimate, Carbon Dioxide Information and Analysis Center, Atmospheric Infrared Sounder, etc.), and analysis and visualization tools, all serving a diverse user community. These data holdings and services are distributed across multiple ESG-CET sites (such as ANL, LANL, LBNL/NERSC, LLNL/PCMDI, NCAR, and ORNL) and at unfunded partner sites, such as the Australian National University National Computational Infrastructure, the British Atmospheric Data Centre, the National Oceanic and Atmospheric Administration Geophysical Fluid Dynamics Laboratory, the Max Planck Institute for Meteorology, the German Climate Computing Centre, the National Aeronautics and Space Administration Jet Propulsion Laboratory, and the National Oceanic and Atmospheric Administration. The ESGF software is distinguished from other collaborative knowledge systems in the climate community by its widespread adoption, federation capabilities, and broad developer base. It is the leading source for present climate data holdings, including the most important and largest data sets in the globalclimate community, and—assuming its development continues—we expect it to be the leading source for future climate data holdings as well. Recently, ESG-CET extended its services beyond data-file access and delivery to include more detailed information products (scientific graphics, animations, etc.), secure binary data-access services (based upon the OPeNDAP Data Access Protocol), and server-side analysis. The latter capabilities allow users to request data subsets transformed through commonly used analysis and intercomparison procedures. As we transition from development activities to production and operations, the ESG-CET team is tasked with making data available to all users seeking to understand, process, extract value from, visualize, and/or communicate it to others—this is of course if funding continues at some level. This ongoing effort, though daunting in scope and complexity, would greatly magnify the value of numerical climate model outputs and climate observations for future national and international climate-assessment reports. The ESG-CET team also faces substantial technical challenges due to the rapidly increasing scale of climate simulation and observational data, which will grow, for example, from less than 50 terabytes for the last Intergovernmental Panel on Climate Change (IPCC) assessment to multiple Petabytes for the next IPCC assessment. In a world of exponential technological change and rapidly growing sophistication in climate data analysis, an infrastructure such as ESGF must constantly evolve if it is to remain relevant and useful.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2017

MODELING THE AMBIENT CONDITION EFFECTS OF AN AIR-COOLED NATURAL CIRCULATION SYSTEM

The Reactor Cavity Cooling System (RCCS) is a passive safety concept under consideration for the overall safety strategy of advanced reactors such as the High Temperature Gas-Cooled Reactor (HTGR). One such variant, air-cooled RCCS, uses natural convection to drive the flow of air from outside the reactor building to remove decay heat during normal operation and accident scenarios. The Natural convection Shutdown heat removal Test Facility (NSTF) at Argonne National Laboratory (“Argonne”) is a half-scale model of the primary features of one conceptual air-cooled RCCS design. The facility was constructed to carry out highly instrumented experiments to study the performance of the RCCS concept for reactor decay heat removal that relies on natural convection cooling. Parallel modeling and simulation efforts were performed to support the design, operation, and analysis of the natural convection system. Throughout the testing program, strong influences of ambient conditions were observed in the experimental data when baseline tests were repeated under the same test procedures. Thus, significant analysis efforts were devoted to gaining a better understanding of these influences and the subsequent response of the NSTF to ambient conditions. It was determined that air humidity had negligible impacts on NSTF system performance and therefore did not warrant consideration in the models. However, temperature differences between the building exterior and interior air, along with the outside wind speed, were shown to be dominant factors. Combining the stack and wind effects together, an empirical model was developed based on theoretical considerations and using experimental data to correlate zero-power system flow rates with ambient meteorological conditions. Some coefficients in the model were obtained based on best fitting the experimental data. The predictive capability of the empirical model was demonstrated by applying it to the new set of experimental data. The empirical model was also implemented in the computational models of the NSTF using both RELAP5-3D and STARCCM+ codes. Accounting for the effects of ambient conditions, simulations from both codes predicted the natural circulation flow rates very well.

Hu, Rui↗
DOE OSTI2023

Sparse matrix‐vector and matrix‐multivector products for the truncated SVD on graphics processors

Summary Many practical algorithms for numerical rank computations implement an iterative procedure that involves repeated multiplications of a vector, or a collection of vectors, with both a sparse matrix and its transpose. Unfortunately, the realization of these sparse products on current high performance libraries often deliver much lower arithmetic throughput when the matrix involved in the product is transposed. In this work, we propose a hybrid sparse matrix layout, named CSRC, that combines the flexibility of some well‐known sparse formats to offer a number of appealing properties: (1) CSRC can be obtained at low cost from the popular CSR (compressed sparse row) format; (2) CSRC has similar storage requirements as CSR; and especially, (3) the implementation of the sparse product kernels delivers high performance for both the direct product and its transposed variant on modern graphics accelerators thanks to a significant reduction of atomic operations compared to a conventional implementation based on CSR. This solution thus renders considerably higher performance when integrated into an iterative algorithm for the truncated singular value decomposition (SVD), such as the randomized SVD or, as demonstrated in the experimental results, the block Golub–Kahan–Lanczos algorithm.

Aliaga, José I.↗
DOE OSTI2022

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science

Abstract The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfolded) Hamiltonians in small-dimensionality sub-space, usually identified with the so-called active space, of the entire Hilbert space. The resulting downfolded Hamiltonians integrate out the external (out-of-active-space) Fermionic degrees of freedom from the internal (in-the-active-space) parameters of the wave function, which can be determined as components of the eigenvectors of the downfolded Hamiltonians in the active space. This paper will discuss the extension of non-Hermitian (associated with standard CC formulations) and Hermitian (associated with the unitary CC approaches) downfolding formulations to composite quantum systems commonly encountered in materials science and chemistry. The non-Hermitian formulation can provide a platform for developing local CC approaches, while the Hermitian one can serve as an ideal foundation for developing various quantum computing applications based on the limited quantum resources. We also discuss the algorithm for extracting the semi-analytical form of the inter-electron interactions in the active spaces.

Bauman, Nicholas P.↗
DOE OSTI2018

Calibrating Bond-Based Peridynamic Parameters Using a Novel Least Squares Approach

Here, we present a novel procedure to calibrate bond micromoduli in a discrete bond-based peridynamics setting. Conventionally, an analytical expression has been used based on strain energy equivalence. In the present work, the micromoduli for individual bonds in a neighborhood are calibrated by equating the effective peridynamic stiffness to the reference material stiffness and posed as a set of linear system of equations. The solution to this is found by a least squares approach which aims to reduce the error in the components of the stiffness matrix. Finally, results for an isotropic case in a local neighborhood of particles are shown to demonstrate the feasibility of this approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

MO-E-BRB-04: Real-Time Exit-Fluence Delivery Validation

Recent high profile reports of technical failures and human errors causing severe radiation- induced injuries and deaths come in support of the sustained efforts to ensure patient safety in the delivery of radiation treatments. In addition, highly conformal radiation therapies and escalated fraction doses mandate increased and sustained accuracy of the entire radiotherapy process. Consequently, and as a Result of AAPM and ASTRO led efforts patient specific quality assurance for specialized radiation treatments such as IMRT, SRS/SBRT and Arc Therapy had become a three-tier process: Pre-treatment, during treatment, and post treatment patient specific QA. Traditional patient QA consists of pre-treatment data transfer integrity dosimetric verifications and during-treatment geometric verifications. However, as treatment adaptation becomes closer to deployment in the clinics, during treatment validation via exit detectors had become a realistic QA option, permitting plan assessment in near real time. Post-treatment, machine logs allow comparisons of a range of mechanical parameters. A combination of these techniques could be used in evaluating inter-fraction, and intra-fraction delivery over a long time period such as an year, to evaluate the significant errors per site, per treatment technique. This type of data mining over longer periods of time provides the potential to recognize suboptimal radiation treatments, while allowing to identify systematic, possibly significant errors. This would allow creation of a data base of realized errors, small and large in dosimetry that could be for process or equipment improvement. This educational symposium will describe and review patient QA techniques, results, and strategies for patient specific quality assurance. Learning Objectives: review the goals of pre-treatment QA for various specialized procedures review methods and means for pre-treatment QA, limitations and tolerances review the scenarios where Varian/Tomo Log files could be used. review error detection via log file analysis Learn how exit detector signal recorded in log file could be used to improve patient safety understand real-time EPID-based transmission dosimetry methods understand the goals of real-time delivery monitoring CMS Innovation grant. Rapid response supportive and palliative care program for patients with advanced cancer, starts July, 2012; Accuray Inc. Exit detector based QA software evaluation, Sept, 2012-Sept, 2013; ROI GRant from ASTRO “Safety and Quality: IMRT treatment delivery accuracy”.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Survey of Magnetosheath Plasma Properties at Saturn and Inference of Upstream Flow Conditions

A new Cassini magnetosheath data set is introduced that is based on a comprehensive survey of intervals in which the observed magnetosheath flow was encompassed within the plasma analyzer field of view and for which the computed numerical moments are therefore expected to be accurate. The data extend from 2004 day 299 to 2012 day 151 and comprise 19,155 416-s measurements. In addition to the plasma ion moments (density, temperature, and flow velocity), merged values of the plasma electron density and temperature, the energetic particle pressure, and the magnetic field vector are included in the data set. Statistical properties of various magnetosheath parameters, including dependence on local time, are presented. The magnetosheath field and flow are found to be only weakly aligned, primarily because of a relatively large z-component of the magnetic field, attributable to the field being pulled out of the equatorial orientation by flows at higher latitudes. A new procedure for using magnetosheath properties to estimate the upstream solar wind speed is proposed and used to determine that the amount of electron heating at Saturn's high Mach-number bow shock is ~4% of the dissipated flow energy. The data set is available as an electronic supplement to this paper.

79 ASTRONOMY AND ASTROPHYSICS↗