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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stochastic parametric skeletal dosimetry model for humans: Pediatric and adult computational skeleton phantoms for internal bone marrow dosimetry

Currently, computational phantoms that simulate skeletal tissues are used in active red bone marrow (AM) internal dosimetry. Up-to-date reference computational phantoms recommended by the ICRP are based on the analysis of CT-images of cadavers. Such phantoms have significant disadvantages. One disadvantage is that the assessment of uncertainty due to the population variability of skeleton dimensions and microstructure results from the limited availability of autopsy material. Another disadvantage is the simplified modelling of cortical layer and bone microarchitecture. A method of stochastic parametric skeletal dosimetry modelling of the bone structures – SPSD modelling – has been developed as an alternative to the ICRP reference phantoms. In the framework of this approach, skeletal phantom parameters are evaluated based on extensively reviewed results of published measurements of real bones. The SPSD approach allows for the assessment of both population-average values and their variability. SPSD-phantoms of the skeleton are modelled in voxel representation. They consist of smaller phantoms of the bone sites – segments – described by simple geometric shapes with uniform microarchitecture parameters. Such segmentation makes it possible to account for non-homogeneous skeletal microarchitecture and to model the bone structure with the required voxel resolution to elaborate suitable skeletal phantoms. The current study presents the parameters of the SPSD skeletal phantoms for the following age-groups: newborn, 1-year-old, 5-year-old, 10-year-old, 15-year-old (male and female), and adult (male and female). This skeletal phantom can be used for dosimetry as an alternative to available reference phantoms for bone-seeking radionuclides. The above-mentioned age- and sex-specific skeletal phantoms are comprised of 289 unique segments. The characteristics of the SPSD phantoms do not contradict published data and are in good agreement with the measurement results of real bones.

Science & Technology - Other Topics↗
DOE OSTI2022

PSTN-054: Updated estimates of the Rubin system throughput and expected LSST image depth

This document presents updated estimates, as of May 2022, of the Rubin system throughput and compares them to throughput requirements from the LSST Science Requirements Document. In addition, it uses these estimates to forecast LSST's median single-visit and co-added image depths for the current (OpSim v2.0) baseline LSST cadence simulation: (23.8, 24.5, 24.0, 23.4, 22.7, 22.0) and (25.6, 26.9, 26.9, 26.4, 25.6, 24.8) in ugrizy, respectively. In addition, it uses these estimates to forecast LSST’s median single-visit and co-added image depths for the current baseline LSST cadence simulation. Estimated system performance relies on actual measurements of the performance of various system hardware components, and on simulations where measurements are still unavailable. The updated performance estimates meet all the relevant requirements from the LSST Science Requirements Document. As our knowledge of the as-buit system continues to improve, updates to these estimates will continue to be provided.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Analytic model of electromagnetic fields around a plasma bubble in the blow-out regime

An analytic model of the electric and magnetic fields surrounding the nonlinear plasma 'bubble' formed around the high-current electron bunch in a plasma wakefield accelerator is developed. The model, justified by the results of particle-in-cell simulations, accurately captures the thin high-density plasma sheath and extended return current layer surrounding the bubble. The resulting global fields inside and outside the bubble are used to investigate electron self-injection in a plasma with a smooth density gradient. It is shown that accurate description of the current/density sheaths is crucial for quantitative description of self-injection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

EVOLUTION IN THE H I GAS CONTENT OF GALAXY GROUPS: PRE-PROCESSING AND MASS ASSEMBLY IN THE CURRENT EPOCH

We present an analysis of the neutral hydrogen (H I) content and distribution of galaxies in groups as a function of their parent dark matter halo mass. The Arecibo Legacy Fast ALFA survey α.40 data release allows us, for the first time, to study the H I properties of over 740 galaxy groups in the volume of sky common to the Sloan Digital Sky Survey (SDSS) and ALFALFA surveys. We assigned ALFALFA H I detections a group membership based on an existing magnitude/volume-limited SDSS Data Release 7 group/cluster catalog. Additionally, we assigned group ''proximity' membership to H I detected objects whose optical counterpart falls below the limiting optical magnitude—thereby not contributing substantially to the estimate of the group stellar mass, but significantly to the total group H I mass. We find that only 25% of the H I detected galaxies reside in groups or clusters, in contrast to approximately half of all optically detected galaxies. Further, we plot the relative positions of optical and H I detections in groups as a function of parent dark matter halo mass to reveal strong evidence that H I is being processed in galaxies as a result of the group environment: as optical membership increases, groups become increasingly deficient of H I rich galaxies at their center and the H I distribution of galaxies in the most massive groups starts to resemble the distribution observed in comparatively more extreme cluster environments. We find that the lowest H I mass objects lose their gas first as they are processed in the group environment, and it is evident that the infall of gas rich objects is important to the continuing growth of large scale structure at the present epoch, replenishing the neutral gas supply of groups. Finally, we compare our results to those of cosmological simulations and find that current models cannot simultaneously predict the H I selected halo occupation distribution for both low and high mass halos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Discrete Alfvén Eigenmodes in ITER Plasmas with Bootstrap Current

There is an important relationship between gradient of pressure and the bootstrap current. Due to the α (a gradient scale of pressure) is the essential condition to trap discrete Alfvén eigenmodes (α-induced Alfvén eigenmodes, namely αTAEs), here, we focus on the relationship between αTAEs and bootstrap current with a magnetohydrodynamic (MHD) simulation code and a gyrokinetic-MHD hybrid simulation code in two typical scenarios in ITER, and compare these typical scenarios with two ordinary scenarios about physical characteristics of discrete Alfvén eigenmodes. These discrete Alfvén eigenmodes are always lying in the region of high bootstrap current. However, they are not corresponding absolutely in pure radio frequency scenario (one of typical scenarios) because of large-α. Moreover, we illustrate the multiple branches of discrete Alfvén eigenmodes in those typical scenarios, and find high-order modes trapped by the lower potential well. Discrete Alfvén eigenmodes exist widely in ITER scenarios with bootstrap current. However, discrete Alfvén eigenmodes are quasi-marginally stable in MHD description and could be readily destabilized by energetic particles in hybrid simulation via wave-particle resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Development of a Thermodynamic Model for the Hanford Tank Waste Operations Simulator - 12193

The Hanford Tank Waste Operations Simulator (HTWOS) is the current tool used by the Hanford Tank Operations Contractor for system planning and assessment of different operational strategies. Activities such as waste retrievals in the Hanford tank farms and washing and leaching of waste in the Waste Treatment and Immobilization Plant (WTP) are currently modeled in HTWOS. To predict phase compositions during these activities, HTWOS currently uses simple wash and leach factors that were developed many years ago. To improve these predictions, a rigorous thermodynamic framework has been developed based on the multi-component Pitzer ion interaction model for use with several important chemical species in Hanford tank waste. These chemical species are those with the greatest impact on high-level waste glass production in the WTP and whose solubility depends on the processing conditions. Starting with Pitzer parameter coefficients and species chemical potential coefficients collated from open literature sources, reconciliation with published experimental data led to a self-consistent set of coefficients known as the HTWOS Pitzer database. Using Gibbs energy minimization with the Pitzer ion interaction equations in Microsoft Excel,1 a number of successful predictions were made for the solubility of simple mixtures of the chosen species. Currently, this thermodynamic framework is being programmed into HTWOS as the mechanism for determining the solid-liquid phase distributions for the chosen species, replacing their simple wash and leach factors. Starting from a variety of open literature sources, a collection of Pitzer parameters and species chemical potentials, as functions of temperature, was tested for consistency and accuracy by comparison with available experimental thermodynamic data (e.g., osmotic coefficients and solubility). Reconciliation of the initial set of parameter coefficients with the experimental data led to the development of the self-consistent set known as the HTWOS Pitzer database. Using Microsoft Excel to formulate the Gibbs energy minimization method and the multi-component Pitzer ion interaction equations, several predictions of the solubility of solute mixtures at various temperatures were made using the HTWOS Pitzer database coefficients. Examples of these predictions are shown in Figure 3 and Figure 4. A listing of the entire HTWOS Pitzer database can be found in RPP-RPT-50703. Currently, work is underway to install the Pitzer ion interaction model in HTWOS as the mechanism for determining the solid-liquid phase distributions of select waste constituents during tank retrievals and subsequent washing and leaching of the waste. Validation of the Pitzer ion interaction model in HTWOS will be performed with analytical laboratory data of actual tank waste. This change in HTWOS is expected to elicit shifts in mission criteria, such as mission end date and quantity of high-level waste glass produced by WTP, as predicted by HTWOS. These improvements to the speciation calculations in HTWOS, however, will establish a better planning basis and facilitate more effective and efficient future operations of the WTP. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Kilonova Detectability with Wide-field Instruments

Abstract Kilonovae are ultraviolet, optical, and infrared transients powered by the radioactive decay of heavy elements following a neutron star merger. Joint observations of kilonovae and gravitational waves can offer key constraints on the source of Galactic r -process enrichment, among other astrophysical topics. However, robust constraints on heavy element production require rapid kilonova detection (within ∼1 day of merger) as well as multiwavelength observations across multiple epochs. In this study, we quantify the ability of 13 wide-field-of-view instruments to detect kilonovae, leveraging a large grid of over 900 radiative transfer simulations with 54 viewing angles per simulation. We consider both current and upcoming instruments, collectively spanning the full kilonova spectrum. The Roman Space Telescope has the highest redshift reach of any instrument in the study, observing kilonovae out to z ∼ 1 within the first day post-merger. We demonstrate that BlackGEM, DECam, GOTO, the Vera C. Rubin Observatory’s LSST, ULTRASAT, VISTA, and WINTER can observe some kilonovae out to z ∼ 0.1 (∼475 Mpc), while DDOTI, MeerLICHT, PRIME, Swift/UVOT, and ZTF are confined to more nearby observations. Furthermore, we provide a framework to infer kilonova ejecta properties following nondetections and explore variation in detectability with these ejecta parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Active Interrogation using Photofission Technique for Nuclear Materials Control and Accountability

Innovative systems with increased sensitivity and resolution are in great demand to detect diversion and to prevent misuse in support of nuclear materials management for the U.S. fuel cycle. Nuclear fission is the most important multiplicative process involved in non-destructive active interrogation. This process produces the most easily recognizable signature for nuclear materials. In addition to thermal or high-energy neutrons, high-energy gamma rays can also excite a nucleus and cause fission through a process known as photofission. Electron linear accelerators (linacs) are widely used as the interrogating photon sources for inspection methods involving photofission technique. After photofission reactions, prompt signals are much stronger than the delayed signals, but it is difficult to quantify them in practical measurements. Delayed signals are easily distinguishable from the interrogating radiation. Linac-based, advanced inspection techniques utilizing the delayed signals after photofission have been extensively studied for homeland security applications. Previous research also showed that a unique delayed gamma ray energy spectrum exists for each fissionable isotope. In this work, high-energy delayed γ-rays were demonstrated to be signatures for detection, identification, and quantification of special nuclear materials. Such γ-rays were measured in between linac pulses using independent data acquisition systems. A list-mode system was developed to measure low-energy delayed γ-rays after irradiation. Photofission product yields of 238 U and 239 Pu were determined based on the measured delayed γ-ray spectra. The differential yields of delayed γ-rays were also proven to be able to discriminate nuclear from non-nuclear materials. The measurement outcomes were compared with Monte Carlo simulation results. It was demonstrated that the current available codes have capabilities and limitations in the simulation of photofission process. A two-fold approach was used to address the high-rate challenge in used nuclear fuel assay based on photofission technique. First, a standard HPGe preamplifier was modified to improve its capabilities in high-rate pulsed photofission environment. Second, advanced pulse processing algorithms were shown to greatly improve throughput rate without large sacrifice in energy resolution at ultra-high input count rate. Two customized gamma spectroscopy systems were also developed in real-time on FPGAs. They were shown to have promising performance matching available commercial units.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Microfabricated ion trap chip with an integrated microwave antenna

An ion trap chip, which may be used for quantum information processing and the like, includes an integrated microwave antenna. The antenna is formed as a radiator connected by one of its ends to the center trace of a microwave transmission line and connected by its other end to a current return path through a ground trace of the microwave transmission line. The radiator includes several parallel, coplanar radiator traces connected in series. The radiator traces are connected such that they all carry electric current in the same direction, so that collectively, they simulate a single, unidirectionally flowing sheet of current. In embodiments, induced currents in underlying metallization planes are suppressed by parallel slots that extend in a direction perpendicular to the radiator traces.

Nordquist, Christopher↗
DOE OSTI2014

MO-E-17A-01: BEST IN PHYSICS (IMAGING) - Calculating SSDE From CT Exams Using Size Data Available in the DICOM Header of CT Localizer Radiographs

Purpose: To demonstrate the feasibility of using existing data stored within the DICOM header of certain CT localizer radiographs as a patient size metric for calculating CT size-specific dose estimates (SSDE). Methods: For most Siemens CT scanners, the CT localizer radiograph (topogram) contains a private DICOM field that stores an array of numbers describing AP and LAT attenuation-based measures of patient dimension. The square root of the product of the AP and LAT size data, which provides an estimate of water-equivalent-diameter (WED), was calculated retrospectively from topogram data of 20 patients who received clinically-indicated abdomen/pelvis (n=10) and chest (n=10) scans (WED-topo). In addition, slice-by-slice water-equivalent-diameter (WED-image) and effective diameter (ED-image) values were calculated from the respective image data. Using TG-204 lookup tables, size-dependent conversion factors were determined based upon WED-topo, WED-image and ED-image values. These conversion factors were used with the reported CTDIvol to calculate slice-by-slice SSDE for each method. Averaging over all slices, a single SSDE value was determined for each patient and size metric. Patientspecific SSDE and CTDIvol values were then compared with patientspecific organ doses derived from detailed Monte Carlo simulations of fixed tube current scans. Results: For abdomen/pelvis scans, the average difference between liver dose and CTDIvol, SSDE(WED-topo), SSDE(WED-image), and SSDE(ED-image) was 18.70%, 8.17%, 6.84%, and 7.58%, respectively. For chest scans, the average difference between lung dose and CTDIvol, SSDE(WED-topo), SSDE(WED-image), and SSDE(ED-image) was 25.80%, 3.33%, 4.11%, and 7.66%, respectively. Conclusion: SSDE calculated using WED derived from data in the DICOM header of the topogram was comparable to SSDE calculated using WED and ED derived from axial images; each of these estimated organ dose to within 10% for both abdomen/pelvis and chest CT examinations. The topogrambased method has the advantage that WED data are already provided and therefore available without additional post-processing of the image data. Funding Support: NIH Grant R01-EB017095; Disclosures - Michael McNitt-Gray: Institutional Research Agreement, Siemens AG; Research Support, Siemens AG; Consultant, Flaherty Sensabaugh Bonasso PLLC; Consultant, Fulbright and Jaworski; Disclosures - Cynthia McCollough: Research Grant, Siemens Healthcare.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Electrostatic Gating of Ionic Conductance through Heterogeneous van der Waals Nanopores

Nanofluidic ionic transistors typically require gate voltages above 1 V and operate only at submillimolar ionic strengths, limiting their biocompatible applications. We demonstrate ionic transistors consisting of single sub-10 nm nanopores drilled in van der Waals (vdW) heterostructures with internal gate electrodes made of few-layer graphene. These devices deliver up to 10-fold current modulation at gate voltages as low as 0.3 V in 10 mM KCl, and ∼2-fold modulation at near-physiological 100 mM KCl. Baseline conductance with no gate shows surface-charge-dominated transport below 100 mM KCl, consistent with negatively charged hBN walls and ∼5 nm opening of the pores. The surface charge and the electrochemical asymmetry introduced by the three-electrode configuration govern the device’s behavior: negative gate voltage (V G ) enriches ionic concentrations and enhances current, whereas positive V G induces a local depletion zone that suppresses transport. The current modulation by V G is dependent on the polarity of the transmembrane potential and leads to ion current rectification. Molecular dynamics simulations of a nanopore in a hBN–graphene–hBN stack reveal confinement and surface charge-dependent suppression of the relative permittivity of interfacial water. Continuum modeling with radially varying interfacial water permittivity reproduces the asymmetric I–V characteristics and explains how the embedded gate sculpts local potential and ion concentrations. By enabling sub-0.5 V control of ionic transport at up to 100 mM salt concentrations, these devices address a key need in nanofluidics to create low-power ionic circuits and biosensing.

Materials science↗
DOE OSTI2016

TU-H-BRA-07: Design, Construction, and Installation of An Experimental Beam Line for the Development of MRI-Linac Compatible Electron Accelerator

Purpose: MRI guided radiation therapy (MRIgRT) is a rapidly growing field; however, Linac operation in MRI fringe fields represents an ongoing challenge. We have previously shown in-silico that Linacs could be redesigned to function in the in-line orientation with no magnetic shielding by adopting an RF-gun configuration. Other authors have also published insilico studies of Linac operation in magnetic fields; however to date no experimental validation data is published. This work details the design, construction, and installation of an experimental beam line to validate our in-silico results. Methods: An RF-gun comprising 1.5 accelerating cells and capable of generating electron energies up to 3.2MeV is used. The experimental apparatus was designed to monitor both beam current (toroid current monitor), spot size (two phosphor screens with viewports), and generate peak magnetic fields of at least 1000G (three variable current electromagnetic coils). Thermal FEM simulations were developed to ensure coil temperature remained within 100degC. Other design considerations included beam disposal, vacuum maintenance, radiation shielding, earthquake safety, and machine protection interlocks. Results: The beam line has been designed, built, and installed in a radiation shielded bunker. Water cooling, power supplies, thermo-couples, cameras, and radiation shielding have been successfully connected and tested. Interlock testing, vacuum processing, and RF processing have been successfully completed. The first beam on is expected within weeks. The coil heating simulations show that with care, peak fields of up to 1200G (320G at cathode) can be produced using 40A current, which is well within the fields expected for MRI-Linac systems. The maximum coil temperature at this current was 84degC after 6 minutes. Conclusion: An experimental beam line has been constructed and installed at SLAC in order to experimentally characterise RF gun performance in in-line magnetic fields, validate in-silico design work, and provide the first published experimental data relating to accelerator functionality for MRIgRT.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Computer modeling of electrical and thermal performance during bipolar pulsed radiofrequency for pain relief

Purpose: Pulsed RF (PRF) is a nonablative technique for treating neuropathic pain. Bipolar PRF application is currently aimed at creating a “strip lesion” to connect the electrode tips; however, the electrical and thermal performance during bipolar PRF is currently unknown. The objective of this paper was to study the temperature and electric field distributions during bipolar PRF. Methods: The authors developed computer models to study temperature and electric field distributions during bipolar PRF and to assess the possible ablative thermal effect caused by the accumulated temperature spikes, along with any possible electroporation effects caused by the electrical field. The authors also modeled the bipolar ablative mode, known as bipolar Continuous Radiofrequency (CRF), in order to compare both techniques. Results: There were important differences between CRF and PRF in terms of electrical and thermal performance. In bipolar CRF: (1) the initial temperature of the tissue impacts on temperature progress and hence on the thermal lesion dimension; and (2) at 37 °C, 6-min of bipolar CRF creates a strip thermal lesion between the electrodes when these are separated by a distance of up to 20 mm. In bipolar PRF: (1) an interelectrode distance shorter than 5 mm produces thermal damage (i.e., ablative effect) in the intervening tissue after 6 min of bipolar RF; and (2) the possible electroporation effect (electric fields higher than 150 kV m{sup −1}) would be exclusively circumscribed to a very small zone of tissue around the electrode tip. Conclusions: The results suggest that (1) the clinical parameters considered to be suitable for bipolar CRF should not necessarily be considered valid for bipolar PRF, and vice versa; and (2) the ablative effect of the CRF mode is mainly due to its much greater level of delivered energy than is the case in PRF, and therefore at same applied energy levels, CRF, and PRF are expected to result in same outcomes in terms of thermal damage zone dimension.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

SU-E-J-61: Electrodynamics and Nano-Scale Fluid Dynamics in Protein Localization of Nuclear Pore Complexes

Purpose: To develop a simulation to catalyze a reevaluation of common assumptions about 3 dimensional diffusive processes and help cell biologists gain a more nuanced, intuitive understanding of the true physical hurdles of protein signaling cascades. Furthermore, to discuss the possibility of intracellular electrodynamics as a critical, unrecognized component of cellular biology and protein dynamics that is necessary for optimal information flow from the cell membrane to the nucleus. Methods: The Unity 3D gaming physics engine was used to build an accurate virtual scale model of the cytoplasm within a few hundred nanometers of the nuclear membrane. A cloud of simulated pERK proteins is controlled by the physics simulation, where diffusion is based on experimentally measured values and the electrodynamics are based on theoretical nano-fluid dynamics. The trajectories of pERK within the cytoplasm and through the 1250 nuclear pores on the nuclear surface is recorded and analyzed. Results: The simulation quickly demonstrates that pERKs moving solely by diffusion will rarely locate and come within capture distance of a nuclear pore. The addition of intracellular electrodynamics between charges on the nuclear pore complexes and on pERKs increases the number of successful translocations by allowing the electro-physical attractive effects to draw in pERKs from the cytoplasm. The effects of changes in intracellular shielding ion concentrations allowed for estimation of the “capture radius” under varying conditions. Conclusion: The simulation allows a shift in perspective that is paramount in attempting to communicate the scale and dynamics of intracellular protein cascade mechanics. This work has allowed researchers to more fully understand the parameters involved in intracellular electrodynamics, such as shielding anion concentration and protein charge. As these effects are still far below the spatial resolution of currently available measurement technology this simulation is invaluable to researchers to visualize and study current hypotheses concerning protein dynamics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Bounding the Chemistry Conditions in the HM Solvent Extraction Process Criticality Safety Analyses

An approach new to the H-Canyon facility criticality safety analysis has been performed using highly detailed models of the H-Modified (HM) process mixer settlers. The HM process uses tributyl phosphate (TBP) in organic n-paraffin to extract and purify uranium from used nuclear fuel. This occurs in two cycles of counter-current solvent extraction. The aqueous stream is a weak to moderate nitric acid and the feed stock is an aqueous stream. The first Cycle, consisting of two 16-stage banks (A and B-Banks) and one 12-stage bank (C-Bank), is a three step process that separates uranium from the fuel matrix, fission products, and most of the transuranic actinide content. The first Cycle aqueous product is concentrated, adjusted for acidity and fed to the second Cycle. The second Cycle, consisting of one 16-stage bank (D-Bank) and one 12-stage bank (E-Bank), is a two-step process that further purifies the uranium and removes to a great extent remaining actinides and fission products Each stage of the mixer settler banks is modeled as three unique compositions: the mixer as a combined composition of aqueous and organic components and the settler one aqueous and one organic component. This work addresses what is believed to be normal, credible abnormal, and beyond credible abnormal conditions for a particular postulated series of process parameter upsets. The level of detail and the source for the stage-wise compositions are both new and unique to criticality safety analyses of the HM process. Initial work was presented in Ref. 1 and has since been refined. A predictive chemistry model for flowsheet development has been used to solve the solvent extraction equations for the prescribed conditions and the output of that model was then transformed into compositions for each mixture in each stage. The remaining question upon which to achieve consensus is if the approach was appropriately conservative by concluding the chemistry is appropriately bounded. Computational modeling for criticality calculations was performed using KENO-VI in the SCALE 6.1 code package. Computational modeling of the chemistry was performed using the SEPHIS Modification 4 code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Investigation of Portable Event-Based Monte Carlo Transport Using the NVIDIA Thrust Library

Power consumption considerations are driving future high performance computing platforms toward many-core computing architectures. Los Alamos National Laboratory's Trinity machine, available in 2016, will use both Intel Xeon Haswell processors and Intel Xeon Phi Knights Landing many integrated core (MIC) architecture coprocessors. Lawrence Livermore National Laboratory's Sierra machine, available in 2018, will use an IBM PowerPC architecture along with Nvidia graphics processing unit (GPU) architecture accelerators. These different advanced architectures make the computing landscape in upcoming years complex. Traditional approaches to Monte Carlo transport do not work efficiently on these new computing platforms. MIC architectures require vectorization to operate efficiently, and vectorization is difficult to achieve in Monte Carlo transport. GPU architectures require additional code to explicitly use the hardware, requiring significant code changes or hardware specific branches in the source code. A significant challenge for Monte Carlo transport projects is to simultaneously support within a single source code base efficient simulations for both the current generation of architectures and the different advanced computing architectures. In order to address these challenges, two important changes are typically required: a new algorithmic approach for solving Monte Carlo transport, and explicit use of hardware specific software. In this paper, we describe initial research investigations of an event-based Monte Carlo transport algorithm implemented using the Nvidia Thrust library on a GPU for a Monte Carlo test code. The event-based algorithm targets many-core architectures by increasing SIMD (single instruction multiple data) parallelism, while Thrust potentially provides portable performance by allowing one source code base to compile code targeted for both CPUs and GPUs. We described preliminary investigations of portable event-based Monte Carlo algorithms implemented using the Nvidia Thrust library in a research Monte Carlo test code. We found that an explicit CUDA implementation of an event-based Monte Carlo algorithm performed significantly more efficiently than a Thrust implementation on GPU platforms, most likely as a result of additional flexibility in access to different memory spaces on the GPU. Additionally, we showed that on GPU platforms and at large enough problem sizes the event-based implementations perform more efficiently than the serial history-based implementation running on the host CPU. While investigating this problem, we also discovered that the performance of the event-based algorithm is affected by what tallies are being used. A zonal scalar flux tally requires atomic operations that significantly impacted the performance of the code, in some cases producing slowdowns instead of speedups. We decided to remove the tally in order to focus on the effectiveness of the event-based algorithm. Future work will be required to research more effective ways of handling such tallies. Additionally, we would like to consider new ways for optimizing both the Thrust and CUDA versions, in order to see how much performance we have yet to achieve. The potential trade-off between portability and performance was demonstrated in this investigation. Thrust provides both CPU and GPU versions of the code in one code base, but it does so at a cost. We discovered approximately a factor of 2-5 performance difference between Thrust and CUDA on each GPU platform we tested. Thrust provides a tool to access the GPUs with less effort and specialization, but it does so by giving up fine grained control where extra performance can be found for this application. Future work will be required to determine whether this performance differential between Thrust and CUDA can be reduced for event-based Monte Carlo transport. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Used Nuclear Fuel Loading and Structural Performance Under Normal Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan

Under current U.S. Nuclear Regulatory Commission regulation, it is not sufficient for used nuclear fuel (UNF) to simply maintain its integrity during the storage period, it must maintain its integrity in such a way that it can withstand the physical forces of handling and transportation associated with restaging the fuel and moving it to treatment or recycling facilities, or a geologic repository. Hence it is necessary to understand the performance characteristics of aged UNF cladding and ancillary components under loadings stemming from transport initiatives. Researchers would like to demonstrate that enough information, including experimental support and modeling and simulation capabilities, exists to establish a preliminary determination of UNF structural performance under normal conditions of transport (NCT). This research, development and demonstration (RD&D) plan describes a methodology, including development and use of analytical models, to evaluate loading and associated mechanical responses of UNF rods and key structural components. This methodology will be used to provide a preliminary assessment of the performance characteristics of UNF cladding and ancillary components under rail-related NCT loading. The methodology couples modeling and simulation and experimental efforts currently under way within the Used Fuel Disposition Campaign (UFDC). The methodology will involve limited uncertainty quantification in the form of sensitivity evaluations focused around available fuel and ancillary fuel structure properties exclusively. The work includes collecting information via literature review, soliciting input/guidance from subject matter experts, performing computational analyses, planning experimental measurement and possible execution (depending on timing), and preparing a variety of supporting documents that will feed into and provide the basis for future initiatives. The methodology demonstration will focus on structural performance evaluation of Westinghouse WE 17×17 pressurized water reactor fuel assemblies with a discharge burnup range of 30-58 GWd/MTU (assembly average), loaded in a representative high-capacity (≥32 fuel rod assemblies) transportation package. Evaluations will be performed for representative normal conditions of rail transport involving a rail conveyance capable of meeting the Association of American Railroads (AAR) S-2043 specification. UNF modeling is anticipated to be defined to the pellet-cladding level and take in to account influences associated with spacer grids, intermediate fluid mixers, and control components. The influence of common degradation issues such as ductile-to-brittle-transition will also be accounted for. All model development and analysis will be performed with commercially available software packages exclusively. Inputs and analyses will be completely documented, all supporting information will be traceable, and bases will be defendable so as to be most useful to the U.S. Department of Energy community and mission. The expected completion date is the end of fiscal year (FY) 2013.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Automatically adaptive stabilized finite elements and continuation analysis for compaction banding in geomaterials

Under compressive creep, viscoplastic solids experiencing internal mass transfer processes can accommodate singular cnoidal wave solutions as material instabilities at the stationary wave limit. These instabilities appear when the loading rate is significantly faster than the material's capacity to diffusive internal perturbations, leading to localized failure features (e.g., cracks and compaction bands). These cnoidal waves, generally found in fluids, have strong nonlinearities that produce periodic patterns. Due to the singular nature of the solutions, the applicability of the theory is currently limited. Additionally, practical simulation tools require proper regularization to overcome the challenges that singularity induces. We focus on the numerical treatment of the governing equation using a nonlinear approach building on a recent adaptive stabilized finite element method. This automatic refinement method provides an error estimate that drives mesh adaptivity, a crucial feature for the problem at hand. We compare the performance of this adaptive strategy against analytical and standard finite element solutions. We then investigate the sensitivity of the diffusivity ratio, the parameter controlling the process, and identify multiple possible solutions with several stress peaks. We also show the evolution of the spacing between peaks for all solutions as a function of that parameter.

42 ENGINEERING↗