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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 OSTI2015

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of the trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.

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

On the use of reverse Brownian motion to accelerate hybrid simulations

Multiscale and multiphysics simulations are two rapidly developing fields of scientific computing. Efficient coupling of continuum (deterministic or stochastic) constitutive solvers with their discrete (stochastic, particle-based) counterparts is a common challenge in both kinds of simulations. We focus on interfacial, tightly coupled simulations of diffusion that combine continuum and particle-based solvers. The latter employs the reverse Brownian motion (rBm), a Monte Carlo approach that allows one to enforce inhomogeneous Dirichlet, Neumann, or Robin boundary conditions and is trivially parallelizable. We discuss numerical approaches for improving the accuracy of rBm in the presence of inhomogeneous Neumann boundary conditions and alternative strategies for coupling the rBm solver with its continuum counterpart. Numerical experiments are used to investigate the convergence, stability, and computational efficiency of the proposed hybrid algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

IAEA CRP on HTGR Uncertainties in Modeling: Assessment of Phase I Lattice to Core Model Uncertainties

Best-estimate plus uncertainty analysis of reactors is replacing the traditional conservative (stacked uncertainty) method for safety and licensing analysis. To facilitate uncertainty analysis applications, a comprehensive approach and methodology must be developed and applied. High temperature gas cooled reactors (HTGRs) have several features that require techniques not used in light-water reactor analysis (e.g., coated-particle design and large graphite quantities at high temperatures). The International Atomic Energy Agency has therefore launched the Coordinated Research Project on HTGR Uncertainty Analysis in Modeling to study uncertainty propagation in the HTGR analysis chain. The benchmark problem defined for the prismatic design is represented by the General Atomics Modular HTGR 350. The main focus of this report is the compilation and discussion of the results obtained for various permutations of Exercise I 2c and the use of the cross section data in Exercise II 1a of the prismatic benchmark, which is defined as the last and first steps of the lattice and core simulation phases, respectively. The report summarizes the Idaho National Laboratory (INL) best estimate results obtained for Exercise I 2a (fresh single-fuel block), Exercise I 2b (depleted single-fuel block), and Exercise I 2c (super cell) in addition to the first results of an investigation into the cross section generation effects for the super-cell problem. The two dimensional deterministic code known as the New ESC based Weighting Transport (NEWT) included in the Standardized Computer Analyses for Licensing Evaluation (SCALE) 6.1.2 package was used for the cross section evaluation, and the results obtained were compared to the three dimensional stochastic SCALE module KENO VI. The NEWT cross section libraries were generated for several permutations of the current benchmark super-cell geometry and were then provided as input to the Phase II core calculation of the stand alone neutronics Exercise II 1a. The steady state core calculations were simulated with the INL coupled-code system known as the Parallel and Highly Innovative Simulation for INL Code System (PHISICS) and the system thermal-hydraulics code known as the Reactor Excursion and Leak Analysis Program (RELAP) 5 3D using the nuclear data libraries previously generated with NEWT. It was observed that significant differences in terms of multiplication factor and neutron flux exist between the various permutations of the Phase I super-cell lattice calculations. The use of these cross section libraries only leads to minor changes in the Phase II core simulation results for fresh fuel but shows significantly larger discrepancies for spent fuel cores. Furthermore, large incongruities were found between the SCALE NEWT and KENO VI results for the super cells, and while some trends could be identified, a final conclusion on this issue could not yet be reached. This report will be revised in mid 2016 with more detailed analyses of the super-cell problems and their effects on the core models, using the latest version of SCALE (6.2). The super-cell models seem to show substantial improvements in terms of neutron flux as compared to single-block models, particularly at thermal energies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Comparison of Calibration of Sensors Used for the Quantification of Nuclear Energy Rate Deposition

This present work deals with a collaborative program called GAMMA-MAJOR 'Development and qualification of a deterministic scheme for the evaluation of GAMMA heating in MTR reactors with exploitation as example MARIA reactor and Jules Horowitz Reactor' between the National Centre for Nuclear Research of Poland, the French Atomic Energy and Alternative Energies Commission and Aix Marseille University. One of main objectives of this program is to optimize the nuclear heating quantification thanks to calculation validated from experimental measurements of radiation energy deposition carried out in irradiation reactors. The quantification of the nuclear heating is a key data especially for the thermal, mechanical design and sizing of irradiation experimental devices in specific irradiated conditions and locations. The determination of this data is usually performed by differential calorimeters and gamma thermometers such as used in the experimental multi-sensors device called CARMEN 'Calorimetric en Reacteur et Mesures des Emissions Nucleaires'. In the framework of the GAMMA-MAJOR program a new calorimeter was designed for the nuclear energy deposition quantification. It corresponds to a single-cell calorimeter and it is called KAROLINA. This calorimeter was recently tested during an irradiation campaign inside MARIA reactor in Poland. This new single-cell calorimeter differs from previous CALMOS or CARMEN type differential calorimeters according to three main points: its geometry, its preliminary out-of-pile calibration, and its in-pile measurement method. The differential calorimeter, which is made of two identical cells containing heaters, has a calibration method based on the use of steady thermal states reached by simulating the nuclear energy deposition into the calorimeter sample by Joule effect; whereas the single-cell calorimeter, which has no heater, is calibrated by using the transient thermal response of the sensor (heating and cooling steps). The paper will concern these two kinds of calorimetric sensors. It will focus in particular on studies on their out-of-pile calibrations. Firstly, the characteristics of the sensor designs will be detailed (such as geometry, dimension, material sample, assembly, instrumentation). Then the out-of-pile calibration methods will be described. Furthermore numerical results obtained thanks to 2D axisymmetrical thermal simulations (Finite Element Method, CAST3M) and experimental results will be presented for each sensor. A comparison of the two different thermal sensor behaviours will be realized. To conclude a discussion of the advantages and the drawbacks of each sensor will be performed especially regarding measurement methods. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

SDN Project

The SDN Project completed on time and on budget and successfully accomplished 100% of the scope of work outlined in the original Statement of Project Objective (SOPO). The SDN Project formed an alliance between Ameren Corporation, University of Illinois Urbana- Champaign (UIUC), Pacific Northwest National Laboratories (PNNL), and Schweitzer Engineering Laboratories, Inc. (SEL). The objective of the SDN Project is to address Topic Area of Interest 2: Sustain critical energy delivery functions while responding to a cyber-intrusion under Funding Opportunity Announcement DE-FOA-0000797. The goal of the project is to design and commercially release technology that provides a method to sustain critical energy delivery functions during a cyber intrusion and to do this control system operators need the ability to quickly identify and isolate the affected network areas, and re-route critical information and control flows around. The objective of the SDN Project is to develop a Flow Controller that monitors, configures, and maintains the safe, reliable network traffic flows of all the local area networks (LANs) on a control system in the Energy sector. The SDN team identified the core attributes of a control system and produced an SDN flow controller that has the same core attributes enabling networks to be designed, configured and deployed that maximize the whitelisted, deny-bydefault and purpose built networks. This project researched, developed and commercially released technology that: Enables all field networks be to configured and monitored as if they are a single asset to be protected; Enables greatly improved and even precalculated response actions to reliability and cyber events; Supports pre-configured localized response actions tailored to provide resilience against failures and centralized response to cyber-attacks that improve network reliability and availability; Architecturally enables the right subject matter experts, who are usually the information technology and operational technology engineers, to be the ones centrally administering the technology and responding to events; Simplifies network configuration, improving deterministic Ethernet transport times, and providing instant visualization on where the communication circuits are and how all circuits are impacted when changes (e.g., configuration changes, failures or intrusions) happen, allowing operators to minimize downtime; and Improves the ability to identify deviations in network behavior resulting in detection and analysis of potential cyber intrusions and faster response times Results: This project has forever changed the way critical infrastructure networks are designed, secured, deployed and maintained. The cybersecurity and performance advantages achieved are significant, simply put traditional networking has been obsoleted while the team maintained Ethernet interoperability avoiding any legacy concerns. The team commercially released technology that accomplished all the cybersecurity goals outlined in the SOPO and completed it by executing the project management plan approved in the initial contract. The resulting Energy sector SDN flow controller model number is SEL-5056 and can be freely downloaded from the www.SELinc.com website. This technology not only improves the cybersecurity of control systems but has measured results that it improves the performance and reliability of the control system as well. This means the system owners can confidently apply it to their systems knowing that it will, “first do no harm” but actually improve the system as well. Success of the project is best measured by the sales and deployment of the technology. System owners in industrial, electric, defense, and oil and gas only months after commercial release have approved plans for deployment.

42 ENGINEERING↗
DOE OSTI2021

Extension of the Hauser-Feshbach fission fragment decay model to multichance fission

The Hauser-Feshbach fission fragment decay model, HF 3 D, which calculates the statistical decay of fission fragments, has been expanded to include multichance fission, up to neutron incident energies of 20 MeV. The deterministic decay takes as input prescission quantities—fission probabilities and the average energy causing fission—and postscission quantities—yields in mass, charge, total kinetic energy, spin, and parity. From these fission fragment initial conditions, the full decay is followed through both prompt and delayed particle emissions, allowing for the calculation of prompt neutron and γ properties, such as multiplicity and energy distributions, both independent and cumulative fission yields, and delayed neutron observables. Here, we describe the implementation of multichance fission in the HF 3 D model, and show an example of prompt and delayed quantities beyond first-chance fission, using the example of neutron-induced fission on 235 U. This expansion represents significant progress in consistently modeling the emission of prompt and delayed particles from fissile systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

SCALE Code System

The SCALE Code System is a widely-used modeling and simulation suite for nuclear safety analysis and design that is developed, maintained, tested, and managed by the Reactor and Nuclear Systems Division (RNSD) of Oak Ridge National Laboratory (ORNL). SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor and lattice physics, radiation shielding, spent fuel and radioactive source term characterization, and sensitivity and uncertainty analysis. Since 1980, regulators, licensees, and research institutions around the world have used SCALE for safety analysis and design. SCALE provides an integrated framework with dozens of computational modules including three deterministic and three Monte Carlo radiation transport solvers that are selected based on the desired solution strategy. SCALE includes current nuclear data libraries and problem-dependent processing tools for continuous-energy (CE) and multigroup (MG) neutronics and coupled neutron-gamma calculations, as well as activation, depletion, and decay calculations. SCALE includes unique capabilities for automated variance reduction for shielding calculations, as well as sensitivity and uncertainty analysis. SCALE’s graphical user interfaces assist with accurate system modeling, visualization of nuclear data, and convenient access to desired results.SCALE 6.2 provides many new capabilities and significant improvements of existing features.New capabilities include:• ENDF/B-VII.1 nuclear data libraries CE and MG with enhanced group structures,• Neutron covariance data based on ENDF/B-VII.1 and supplemented with ORNL data,• Covariance data for fission product yields and decay constants,• Stochastic uncertainty and correlation quantification for any SCALE sequence with Sampler,• Parallel calculations with KENO,• Problem-dependent temperature corrections for CE calculations,• CE shielding and criticality accident alarm system analysis with MAVRIC,• CE depletion with TRITON (T5-DEPL/T6-DEPL),• CE sensitivity/uncertainty analysis with TSUNAMI-3D,• Simplified and efficient LWR lattice physics with Polaris,• Large scale detailed spent fuel characterization with ORIGAMI and ORIGAMI Automator,• Advanced fission source convergence acceleration capabilities with Sourcerer,• Nuclear data library generation with AMPX, and• Integrated user interface with Fulcrum.Enhanced capabilities include:• Accurate and efficient CE Monte Carlo methods for eigenvalue and fixed source calculations,• Improved MG resonance self-shielding methodologies and data,• Resonance self-shielding with modernized and efficient XSProc integrated into most sequences,• Accelerated calculations with TRITON/NEWT (generally 4x faster than SCALE 6.1),• Spent fuel characterization with 1470 new reactor-specific libraries for ORIGEN,• Modernization of ORIGEN (Chebyshev Rational Approximation Method [CRAM] solver, API for high-performance depletion, new keyword input format)• Extension of the maximum mixture number to values well beyond the previous limit of 2147 to ~2 billion,• Nuclear data formats enabling the use of more than 999 energy groups,• Updated standard composition library to provide more accurate use of natural abundances, andvi• Numerous other enhancements for improved usability and stability.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2018

Upgrading Limiting Peak-Power Analysis Techniques with Modern Validation and Uncertainty Quantification for the Advanced Test Reactor

Here, this work demonstrates the acceptability of the 2D deterministic transport code, HELIOS, to replace the legacy diffusion code, PDQ, for computing the peak-power performance parameters of the Advanced Test Reactor (ATR). The 95% Confidence Rule, commonly used in the commercial reactor sector, is explored to develop the so-called “reliability factors” which provide statistical confidence that the peak-power limits within the hottest location along a fuel plate, referred to as the hot-stripe, will not be exceeded. Additionally, an alternative “legacy” methodology was explored that attempts to mimic the exact PDQ analysis process used for defining the peak-power limits. The legacy methodology, involves interpolating power between regions at azimuthal boundaries subtending the regions of interest. In order to apply the 95% Confidence Rule, a statistically significant calculation-to-measurement bias must first be established. Unlike the commercial world where thousands of power observations can be collected every cycle using on-line flux mapping instrumentation, the ATR power distribution must be measured during “depressurized” zero-power measurements using fission wires in polyethylene wands. In 2012, fission wire activation data was collected during a flux run in the Advanced Test Reactor – Critical facility. Also to improve statistical validity, archival data from ATR zero power flux runs from 1977, 1986, and 1994 were digitized from scanned reports and used to create new benchmark models. Borrowing from least-squares adjustment methods commonly used for neutron activation spectroscopy, adjusted fission wire powers were calculated for all four datasets. The mean and standard deviation of the bias between a priori calculated and adjusted wire-powers was then taken as the bias and uncertainty used in the 95% Confidence Rule.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

SU-E-I-10: Automatic Monitoring of Accumulated Dose Indices From DICOM RDSR to Improve Radiation Safety in X-Ray Angiography

Purpose: To investigate the potential benefits of automatic monitoring of accumulated patient and staff dose indicators, i.e., CAK and KAP, from DICOM Radiation Dose Structured Reports (RDSR) in x-ray angiography (XA). Methods: Recently RDSR has enabled the convenient aggregation of dose indices and technique parameters for XA procedures. The information contained in RDSR objects for three XA systems, dedicated to different types of clinical procedures, has been collected and aggregated in a database for over one year using a system developed with open-source software at the Karolinska University Hospital. Patient weight was complemented to the RDSR data via an interface with the Hospital Information System (HIS). Results: The linearly approximated trend in KAP over a time period of a year for cerebrovascular, pelvic/peripheral vascular, and cardiovascular procedures showed a decrease of 12%, 20%, and 14%, respectively. The decrease was mainly due to hardware/software upgrades and new low-dose imaging protocols, and partially due to ongoing systematic radiation safety education of the clinical staff. The CAK was in excess of 3 Gy for 15 procedures, and exceeded 5 Gy for 3 procedures. The dose indices have also shown a significant dependence on patient weight for cardiovascular and pelvic/peripheral vascular procedures; a 10 kg shift in mean patient weight can result in a dose index increase of 25%. Conclusion: Automatic monitoring of accumulated dose indices can be utilized to notify the clinical staff and medical physicists when the dose index has exceeded a predetermined action level. This allows for convenient and systematic follow-up of patients in risk of developing deterministic skin injuries. Furthermore, trend analyses of dose indices over time is a valuable resource for the identification of potential positive or negative effects (dose increase/decrease) from changes in hardware, software, and clinical work habits.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SYSTEMATIC AND STOCHASTIC VARIATIONS IN PULSAR DISPERSION MEASURES

We analyze deterministic and random temporal variations in the dispersion measure (DM) from the full three-dimensional velocities of pulsars with respect to the solar system, combined with electron-density variations over a wide range of length scales. Previous treatments have largely ignored pulsars’ changing distances while favoring interpretations involving changes in sky position from transverse motion. Linear trends in pulsar DMs observed over 5–10 year timescales may signify sizable DM gradients in the interstellar medium (ISM) sampled by the changing direction of the line of sight to the pulsar. We show that motions parallel to the line of sight can also account for linear trends, for the apparent excess of DM variance over that extrapolated from scintillation measurements, and for the apparent non-Kolmogorov scalings of DM structure functions inferred in some cases. Pulsar motions through atomic gas may produce bow-shock ionized gas that also contributes to DM variations. We discuss the possible causes of periodic or quasi-periodic changes in DM, including seasonal changes in the ionosphere, annual variations of the solar elongation angle, structure in the heliosphere and ISM boundary, and substructure in the ISM. We assess the solar cycle’s role on the amplitude of ionospheric and solar wind variations. Interstellar refraction can produce cyclic timing variations from the error in transforming arrival times to the solar system barycenter. We apply our methods to DM time series and DM gradient measurements in the literature and assess their consistency with a Kolmogorov medium. Finally, we discuss the implications of DM modeling in precision pulsar timing experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

WE-FG-BRA-10: Radiodosimetry of a Novel Alpha Particle Therapy Targeted to Uveal Melanoma: Absorbed Dose to Organs in Mice

Purpose: The melanocortin-1 receptor (MC1R) is expressed in 94% of uveal melanomas and is described as an ideal target for this untreatable disease. MC1RL is a high affinity MC1R specific peptidomimetic ligand that can serve as a scaffold for therapeutic conjugates such as alpha particle emitting isotopes. The purpose of this study was to assess normal tissue distribution and risk as a result of using the DOTA chelator conjugated to MC1RL to deliver {sup 225}Ac: MC1RL-DOTA-{sup 225}Ac. Methods: 17 non-tumor bearing BALB/c mice were intravenously injected with the novel MC1RL-DOTA-{sup 225}Ac radiopharmaceutical with an average initial administered activity of 2.5 µCi. After the injection, three groups of animals (6, 6, and 5 per group) were euthanized at 24, 48, and 96 hour time points. A total of 11 organs of interest were harvested at each time point including kidneys and liver. Since the emitted alpha particles from {sup 225}Ac and its daughter products are not easy to detect directly, the isomeric gamma spectra were measured instead in the tissue samples using a modified Atomlab™ Gamma Counter (Biodex Medical Systems, Inc) and converted using factors for gamma ray abundance per alpha decay. Dosimetry was performed using measured radioactivity distribution in organs and the generalized internal dosimetry schema of MIRD pamphlet #21. Results: Our calculations have shown that the maximum absorbed dose was delivered to the liver with a total of 47 cGy per 96 hour period. The average dose per kidney was calculated to be 21 cGy. Heart, brain, lung, spleen, skin doses ranged from 0.01 to 1 cGy over the same time period. All animals gained weight over the 110 day decay period and no organ damage was observed by pathology. Conclusion: Based on our results, the risk of using the MC1RL-DOTA-{sup 225}Ac compound is relatively small in terms of deterministic radiation effects. Funding Support: NIH/NCI P50CA168536-03 Skin SPORE; NIH/NCI Phase I SBIR Contract #HHSN261201500067C; Imaging and Technology Center of Excellence at Moffitt. Disclosures and Conflict of Interest: Collaboration with Modulation Therapeutics, Inc.(MTI) and has been partially funded by sub-contracts from MTI via collaboration on a NIH/NCI phase I SBIR contract.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Griffin Software Development Plan

Griffin is a MOOSE-based reactor physics application for advanced reactor multiphysics modeling and simulation. The application is developed in a consistent multiphysics environment with strong software quality assurance. Griffin inherited most of the capabilities of MAMMOTH/Rattlesnake and is adopting the capabilities from PROTEUS that are needed in the code. The toolset includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, ad-joint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code contains the cross-section preparation capabilities applicable to fast and thermal reactors, including TRISO-fueled reactors. Core management capabilities include core performance, fuel depletion and shuffling, equilibrium core calculation, pebble-bed reactor run-in and equilibrium core, molten-salt reactor delayed neutron precursor drift, and control rod and drum movement with cusping correction. This software development plan presents the current and future capabilities and features in Griffin for the design and analysis of non-light-water reactor systems in steady-state and transient conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

SAS4A/SASSYS-1 VERSION 5.2 SAFETY ANALYSIS CODE SYSTEM

SAS4A/SASSYS-1 is a software simulation tool used to perform deterministic safety analysis of anticipated events as well as design basis and beyond design basis accidents for advanced nuclear reactors. This software can be used to assess the safety of a prescribed reactor design, but it cannot be used to configure a design to meet targeted performance objectives. Detailed, mechanistic models of steady-state and transient thermal, hydraulic, kinetic, and mechanical phenomena are employed to describe the response of the reactor core, the reactor primary and secondary coolant loops, the reactor control and protection systems and the balance-of-plant to accidents caused by changes in coolant flow, oss of heat rejection, or reactivity insertion. The consequences of single and double-fault accidents can be modeled, including fuel and coolant heating, fuel and cladding mechanical behavior, core reactivity feedbacks, coolant loop performance including natural circulation, and decay heat removal. Analyses are typically terminated upon demonstration of reactor and plant shutdown to permanently coolable conditions or upon violation of design basis margins. The objective of the analysis is to quantify accident consequences as measured by the transient behavior of system performance parameters, such as fuel and cladding temperatures, reactivity, and cladding strain. Originally developed for analysis of sodium cooled reactors with oxide fuel clad by stainless steel, the models In SAS4A/SASSYS-1 were subsequently extended and specialized to metallic fuel clad with advanced alloys and to several other coolant options including lead and LBE. METHOD OF SOLUTION: Each subassembly in the reactor core is represented with single or multiple-pin models. One channel represents one or more fuel pins and many channels are employed for a whole-core representation. Heat transfer in each pin is modeled with a two-dimensional (r/z) heat conduction equation. Single and two-phase coolant thermal-hydraulics are simulated with a unique, one-dimensional (axial) multiple-bubble liquid metal boiling model. The transient fuel and cladding mechanical behavior models are integrated with fission product production,release, and transport models. UNIQUE FEATURES: The physical models in SAS4AJSASSYS-1 are highly detailed 1umerical representations of reactor accident conditions based on extensive laboratory and test reactor results. The models are specialized to liquid metal (sodium) cooled fast reactors with oxide or metallic fuel clad with stainless steel.«

Fanning, Thomas↗
DOE OSTI2015

Hydrogeologic modeling and the development of preliminary remediation goals for the Guterl Specialty Steel Site, New York - 15431

The Former Guterl Specialty Steel Corporation Site (Guterl Site) is located 32 kilometers (20 miles) northeast of Buffalo, New York, in Lockport, Niagara County, New York. Between 1948 and 1952, up to 15,875 metric tons (35 million pounds) of natural uranium metal (U) were processed at the Guterl Site. The resulting milling dust, shavings, thermal scale, and associated on-site land disposal contaminated both the facility and soils. These combined manufacturing and disposal processes promoted the development of a large-scale uranium plume in the groundwater underlying the site. Site soils are anthropogenic fill and re-worked, glacially-derived sediments that vary between 0.6 meters (m) and 3 meters (2.0 to 10.0 feet [ft]) in thickness. These soils blanket a highly permeable weathered and fractured zone in the upper Lockport Dolostone bedrock. Aerial recharge through the thin soils flushes soluble constituents to groundwater, as exemplified by variations in specific conductivity and groundwater levels in the bedrock during precipitation events. Seasonally higher groundwater levels also promote contact with uranium contamination in deeper soil, thus complicating the transport characteristics of the site (e.g., oxidizing metallic uranium in the soil that increases leach rates). The Seasonal Soil (SESOIL) compartment model was used to simulate a series of site soil conditions and predict the leaching of uranium to groundwater. The SESOIL input included physical soil characteristics, uranium profiles common in five soil areas, climate data, and an assumed oxidation-state (or chemical valence) for metallic uranium in the soil. The iterative modeling process evaluated site-specific variables to achieve a final deterministic set of input that was applied to the five soil areas. The leaching simulations estimated time-dependent influx rates for uranium, which were input to a numerical groundwater flow (MODFLOW) and transport (MT3DMS) model. The combined modeling effort produced spatially and temporally variable transport conditions that were simulated over a 1,000-year period. The leaching models predicted a preliminary remediation goal (PRG) for uranium of 11 milligrams per kilogram (mg/kg) that is protective of groundwater. However, this low uranium PRG has field implementation concerns, so a modified direct-exposure PRG of 70 mg/kg was developed and evaluated in the flow and transport model. The primary difference in the PRGs is the longevity and location of the uranium plume, which will affect the remedial costs and potential stakeholder acceptance. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

SU-E-I-54: Effective Dose and Radiation Cancer Risks for Scoliosis Patients Undergoing Full Spine Radiography

Purpose: Scoliotic patients underwent a lot of radiologic examinations during the control and treatment periods. This study used the PCXMC program to calculate the effective dose of the patients and assess the radiation cancer risks. Methods: Seventy five scoliotic patients were examined using CR or DR systems during the control and treatment periods in Chang Gung Memorial Hospital. The technical factors were recorded for each patient during his/her control and treatment period. The entrance surface dose was measured using thermoluminence dosimeters and derived from technical factors and irradiated geometry. The effective dose of patients and relative radiation cancer risks were calculated by the PCXMC program. All required information regarding patient age and sex, the x-ray spectra, and the tube voltage and current were registered. The radiation risk were estimated using the model developed by the BEIR VII committee (2006). Results: The effective doses of full spine radiography with anteroposterior and lateral projections were 0.626 mSv for patients using DR systems, and 0.483mSv for patients using CR systems, respectively. The dose using DR system was 29.6% higher than those using CR system. The maximum organ dose was observed in the breast for both projections in all the systems. The risk of exposure—induced cancer death (REID) of patients for DR and CR systems were 0.009% and 0.007%, respectively. Conclusion: The risk estimates were regarded with healthy skepticism, placed more emphasis on the magnitude of the risk. The effective doses estimated in this study could be served as a reference for radiologists and technologists and demonstrate the necessity to optimize patient protection for full spine radiography though the effective doses are not at the level to induce deterministic effects and not significant in the stochastic effect. This study was supported by the grants from the Chang Gung Memorial Hospital (CMRPD1D0421)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Dynamics, stability, and statistics on lattices and networks

These lectures aim at surveying some dynamical models that have been widely explored in the recent scientific literature as case studies of complex dynamical evolution, emerging from the spatio-temporal organization of several coupled dynamical variables. The first message is that a suitable mathematical description of such models needs tools and concepts borrowed from the general theory of dynamical systems and from out-of-equilibrium statistical mechanics. The second message is that the overall scenario is definitely reacher than the standard problems in these fields. For instance, systems exhibiting complex unpredictable evolution do not necessarily exhibit deterministic chaotic behavior (i.e., Lyapunov chaos) as it happens for dynamical models made of a few degrees of freedom. In fact, a very large number of spatially organized dynamical variables may yield unpredictable evolution even in the absence of Lyapunov instability. Such a mechanism may emerge from the combination of spatial extension and nonlinearity. Moreover, spatial extension allows one to introduce naturally disorder, or heterogeneity of the interactions as important ingredients for complex evolution. It is worth to point out that the models discussed in these lectures share such features, despite they have been inspired by quite different physical and biological problems. Along these lectures we describe also some of the technical tools employed for the study of such models, e.g., Lyapunov stability analysis, unpredictability indicators for “stable chaos,” hydrodynamic description of transport in low spatial dimension, spectral decomposition of stochastic dynamics on directed networks, etc.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Scalable and efficient algorithms for the propagation of uncertainty from data through inference to prediction for large-scale problems, with application to flow of the Antarctic ice sheet

The majority of research on efficient and scalable algorithms in computational science and engineering has focused on the forward problem : given parameter inputs, solve the governing equations to determine output quantities of interest. In contrast, in this paper, we consider the broader question: given a (large-scale) model containing uncertain parameters, (possibly) noisy observational data, and a prediction quantity of interest, how do we construct efficient and scalable algorithms to (1) infer the model parameters from the data (the deterministic inverse problem ), (2) quantify the uncertainty in the inferred parameters (the Bayesian inference problem), and (3) propagate the resulting uncertain parameters through the model to issue predictions with quantified uncertainties (the forward uncertainty propagation problem )? We present efficient and scalable algorithms for this end-to-end, data-to-prediction process under the Gaussian approximation and in the context of modeling the flow of the Antarctic ice sheet and its effect on loss of grounded ice to the ocean. The ice is modeled as a viscous, incompressible, creeping, shear-thinning fluid. The observational data come from satellite measurements of surface ice flow velocity, and the uncertain parameter field to be inferred is the basal sliding parameter, represented by a heterogeneous coefficient in a Robin boundary condition at the base of the ice sheet. The prediction quantity of interest is the present-day ice mass flux from the Antarctic continent to the ocean. We show that the work required for executing this data-to-prediction process—measured in number of forward (and adjoint) ice sheet model solves—is independent of the state dimension, parameter dimension, data dimension, and the number of processor cores. The key to achieving this dimension independence is to exploit the fact that, despite their large size, the observational data typically provide only sparse information on model parameters. This property can be exploited to construct a low rank approximation of the linearized parameter-to-observable map via randomized SVD methods and adjoint-based actions of Hessians of the data misfit functional.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

LyMAS: Predicting large-scale Lyα forest statistics from the dark matter density field

We describe Lyα Mass Association Scheme (LyMAS), a method of predicting clustering statistics in the Lyα forest on large scales from moderate-resolution simulations of the dark matter (DM) distribution, with calibration from high-resolution hydrodynamic simulations of smaller volumes. We use the 'Horizon-MareNostrum' simulation, a 50 h {sup –1} Mpc comoving volume evolved with the adaptive mesh hydrodynamic code RAMSES, to compute the conditional probability distribution P(F{sub s} |δ {sub s}) of the transmitted flux F{sub s} , smoothed (one-dimensionally, 1D) over the spectral resolution scale, on the DM density contrast δ {sub s}, smoothed (three-dimensionally, 3D) over a similar scale. In this study we adopt the spectral resolution of the SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS) at z = 2.5, and we find optimal results for a DM smoothing length σ = 0.3 h {sup –1} Mpc (comoving). In its simplest form, LyMAS draws randomly from the hydro-calibrated P(F{sub s} |δ {sub s}) to convert DM skewers into Lyα forest pseudo-spectra, which are then used to compute cross-sightline flux statistics. In extended form, LyMAS exactly reproduces both the 1D power spectrum and one-point flux distribution of the hydro simulation spectra. Applied to the MareNostrum DM field, LyMAS accurately predicts the two-point conditional flux distribution and flux correlation function of the full hydro simulation for transverse sightline separations as small as 1 h {sup –1} Mpc, including redshift-space distortion effects. It is substantially more accurate than a deterministic density-flux mapping ({sup F}luctuating Gunn-Peterson Approximation{sup )}, often used for large-volume simulations of the forest. With the MareNostrum calibration, we apply LyMAS to 1024{sup 3} N-body simulations of a 300 h {sup –1} Mpc and 1.0 h {sup –1} Gpc cube to produce large, publicly available catalogs of mock BOSS spectra that probe a large comoving volume. LyMAS will be a powerful tool for interpreting 3D Lyα forest data, thereby transforming measurements from BOSS and other massive quasar absorption surveys into constraints on dark energy, DM, space geometry, and intergalactic medium physics.

79 ASTRONOMY AND ASTROPHYSICS↗