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At least 325 records · Page 18

Topology optimization of 3D photonic crystals with complete bandgaps

The design of photonic crystals with complete bandgaps has recently received considerable research focus for numerous reasons. This work leverages well-known nonlinear programming techniques to alleviate the non-smoothness caused by degenerate eigenvalues such that topology optimization problems can be solved with the open-source IPOPT software. A fully-vectorial plane wave expansion technique is used with an iterative eigensolver to efficiently predict dispersion properties of candidate structures. Nonlinear programming is employed to solve the inverse problem of designing three-dimensional periodic structures that exhibit complete two-dimensional (2D) and three-dimensional (3D) photonic bandgaps. Mesh refinement is performed to alleviate the large computational burden of designing and analyzing photonic crystals, and a periodic density filter is implemented to impose a minimum feature size for manufacturability considerations.

97 MATHEMATICS AND COMPUTING↗

Supervised extraction of near-complete genomes from metagenomic samples: A new service in PATRIC

Large amounts of metagenomically-derived data are submitted to PATRIC for analysis. In the future, we expect even more jobs submitted to PATRIC will use metagenomic data. One in-demand use case is the extraction of near-complete draft genomes from assembled contigs of metagenomic origin. The PATRIC metagenome binning service utilizes the PATRIC database to furnish a large, diverse set of reference genomes. We provide a new service for supervised extraction and annotation of high-quality, near-complete genomes from metagenomically-derived contigs. Reference genomes are assigned to putative draft genome bins based on the presence of single-copy universal marker roles in the sample, and contigs are sorted into these bins by their similarity to reference genomes in PATRIC. Each set of binned contigs represents a draft genome that will be annotated by RASTtk in PATRIC. A structured-language binning report is provided containing quality measurements and taxonomic information about the contig bins. The PATRIC metagenome binning service emphasizes extraction of high-quality genomes for downstream analysis using other PATRIC tools and services. Due to its supervised nature, the binning service is not appropriate for mining novel or extremely low-coverage genomes from metagenomic samples.

59 BASIC BIOLOGICAL SCIENCES↗

Complete Mie-Gruneisen Equation of State

The Mie-Gruneisen equation of state (EOS) is frequently used in hydro simulations to model solids at high pressure (up to a few Mb). It is an incomplete EOS characterized by a Gruneisen coefficient, {Lambda} = -V({partial_derivative}{sub e}P){sub V}, that is a function of only V. Expressions are derived for isentropes and isotherms. This enables the extension to a complete EOS. Thermodynamic consistency requires that the specific heat is a function of a single scaled temperature. A complete extension is uniquely determined by the temperature dependence of the specific heat at a fixed reference density. In addition we show that if the domain of the EOS extends to T = 0 and the specific heat vanishes on the zero isotherm then {Lambda} a function of only V is equivalent to a specific heat with a single temperature scale. If the EOS domain does not include the zero isotherm, then a specific heat with a single temperature scale leads to a generalization of the Mie-Gruneisen EOS in which the pressure is linear in both the specific energy and the temperature. Such an EOS has previously been used to model liquid nitromethane.

36 MATERIALS SCIENCE↗

Development of a national center for hydrogen technology. A summary report of activities completed at the national center hydrogen technology from 2005 to 2010

The Energy & Environmental Research Center (EERC) located in Grand Forks, North Dakota, has operated the National Center for Hydrogen Technology® (NCHT®) since 2005 under a Cooperative Agreement with the U.S. Department of Energy's (DOE) National Energy Technology Laboratory (NETL). The EERC has a long history of hydrogen generation and utilization from fossil fuels, and under the NCHT Program, the EERC has accelerated its research of hydrogen generation and utilization topics. Since the NCHT's inception, the EERC has received more than $65 million in funding of hydrogen-related projects ($20 million for the NCHT project which includes federal and corporate development partner funds) involving more than 85 partners (27 with the NCHT). The NCHT project's 19 activities span a broad range of technologies that align well with the Advanced Fuels Program goals and, specifically, those described in the Hydrogen from Coal Program research, development, and demonstration (RD&D) plan. A number of projects have been completed which range from technical feasibility of several hydrogen generation and utilization technologies to public and technical education and outreach tools. Projects under the NCHT have produced hydrogen from natural gas, coal, liquid hydrocarbons, and biomass. The hydrogen or syngas generated by these processes has also been purified to transportation-grade quality in many of these instances or burned directly for power generation. Also, several activities are still undergoing research, development, demonstration, and commercialization at the NCHT. This report provides a summary overview of the projects completed in the first 5 years of the NCHT. Individual activity reports are referenced as a source of detailed information on each activity.

08 HYDROGEN↗

Completion Report for Model Evaluation Well ER-11-2: Corrective Action Unit 98: Frenchman Flat

Model Evaluation Well ER-11-2 was drilled for the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office in support of Nevada Environmental Management Operations at the Nevada National Security Site (formerly known as the Nevada Test Site). The well was drilled in August 2012 as part of a model evaluation program in the Frenchman Flat area of Nye County, Nevada. The primary purpose of the well was to provide detailed geologic, hydrogeologic, chemical, and radionuclide data that can be used to test and build confidence in the applicability of the Frenchman Flat Corrective Action Unit flow and transport models for their intended purpose. In particular, this well was designed to provide data to evaluate the uncertainty in model forecasts of contaminant migration from the upgradient underground nuclear test PIN STRIPE, conducted in borehole U-11b in 1966. Well ER-11-2 will provide information that can be used to refine the Phase II Frenchman Flat hydrostratigraphic framework model if necessary, as well as to support future groundwater flow and transport modeling. The main 31.1-centimeter (cm) hole was drilled to a total depth of 399.6 meters (m). A completion casing string was not set in Well ER-11-2. However, a piezometer string was installed in the 31.1-cm open hole. The piezometer is composed of 7.3-cm stainless-steel tubing hung on 6.0-cm carbon-steel tubing via a crossover sub. The piezometer string was landed at 394.5 m, for monitoring the lower tuff confining unit. Data collected during and shortly after hole construction include composite drill cuttings samples collected every 3.0 m, various geophysical logs, water quality (including tritium and other test-related radionuclides) measurements, and water level measurements. The well penetrated 42.7 m of Quaternary and Tertiary alluvium and 356.9 m of Tertiary volcanic rock. The water-level measured in the piezometer string on September 25, 2012, was 353.8 m below ground surface. No tritium above levels detectable by field methods were encountered in this hole. No well development or hydrologic testing was conducted in this well immediately after completion, and future well development, sampling, and hydrologic testing planned for this well will be limited due to the diameter of the piezometer string. The stratigraphy, general lithology, and the water level are as expected, but the section of geology encountered is higher than expected due to faulting. No tritium above the minimum detection limit of the field equipment was detected because the target aquifer (the Topopah Spring aquifer) at Well ER-11-2 is structurally higher than expected and thus unsaturated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Development of a National Center for Hydrogen Technology. A Summary Report of Activities Completed at the National Center for Hydrogen Technology - Year 6

The Energy & Environmental Research Center (EERC) located in Grand Forks, North Dakota, has operated the National Center for Hydrogen Technology (NCHT) since 2005 under a Cooperative Agreement with the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL). The EERC has a long history of hydrogen generation and utilization from fossil fuels, and under the NCHT Program, the EERC has accelerated its research on hydrogen generation and utilization topics. Since the NCHT's inception, the EERC has received more than $65 million in funding for hydrogen-related projects ($24 million for projects in the NCHT, which includes federal and corporate partner development funds) involving more than 85 partners (27 with the NCHT). The NCHT Program's nine activities span a broad range of technologies that align well with the Advanced Fuels Program goals and, specifically, those described in the Hydrogen from Coal Program research, development, and demonstration (RD&D) plan that refers to realistic testing of technologies at adequate scale, process intensification, and contaminant control. A number of projects have been completed that range from technical feasibility of several hydrogen generation and utilization technologies to public and technical education and outreach tools. Projects under the NCHT have produced hydrogen from natural gas, coal, liquid hydrocarbons, and biomass. The hydrogen or syngas generated by these processes has also been purified in many of these instances or burned directly for power generation. Also, several activities are still undergoing research, development, demonstration, and commercialization at the NCHT. This report provides a summary overview of the projects completed in Year 6 of the NCHT. Individual activity reports are referenced as a source of detailed information on each activity.

08 HYDROGEN↗

Evaluate Disposable Sample Chips and Complete the Evaluation of Sample Accuracy Through Evaluation of Chip Filling Methods

In FY-12, the glass sample chips were filled by capillary action when they were dipped into the solutions being sampled either by hand or by the robotic sampling system. Issues were noted at the end of FY-12 that many of the channels were not completely filling (10-15% of the 10 μl channels and up to 40% of the 2 μl channels). Therefore, testing was conducted in FY-13 on filling the glass sample chips by use of a flow-through header (Table 1). Results indicate flow through filling is better at completely filling the chip channels, although some amount of solution can be lost when the chip is removed from the filling header.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Complete Phase I Tests As Described in the Multi-lab Test Plan for the Evaluation of CH3I Adsorption on AgZ

Silver-exchanged mordenite (AgZ) has been identified as a potential sorbent for iodine present in the off-gas streams of a used nuclear fuel reprocessing facility. In such a facility, both elemental and organic forms of iodine are released from the dissolver in gaseous form. These species of iodine must be captured with high efficiency for a facility to avoid radioactive iodine release above regulatory limits in the gaseous effluent of the plant. Studies completed at Idaho National Laboratory (INL) examined the adsorption of organic iodine in the form of CH3I by AgZ. Upon breakthrough of the feed gas through the sorbent bed, elemental iodine was observed in the effluent stream, despite the fact that the only source of iodine in the system was the CH3I in the feed gas.1 This behavior does not appear to have been reported previously nor has it been independently confirmed. Thus, as a result of these prior studies, multiple knowledge gaps relating to the adsorption of CH3I by AgZ were identified, and a multi-lab test plan, including Oak Ridge National Laboratory (ORNL), INL, Pacific Northwest National Laboratory (PNNL), and Sandia National Laboratories, was formulated to address each in a systematic way.2 For this report, the scope of work for ORNL was further narrowed to three thin-bed experiments that would characterize CH3I adsorption onto AgZ in the presence of water, NO, and NO2. Completion of these three-thin bed experiments demonstrated that organic iodine in the form of CH3I was adsorbed by reduced silver mordenite (Ag0Z) to a 50% higher loading than that of I2 when adsorbed from a dry air stream. Adsorption curves suggest different adsorption mechanisms for I2 and CH3I. In the presence of NO and NO2 gas, the loading of CH3I onto Ag0Z is suppressed and may be reversible. Further, the presence of NO and NO2 gas appears to oxidize CH3I to I2; this is indicated by an adsorption curve similar to that of I2 on Ag0Z. Finally, the loss of organic iodine loading capacity by Ag0Z in the presence of NOx is unaffected by the addition of water vapor to the gas stream; no marked additional loss in capacity or retention was observed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Milestone Report - Complete New Adsorbent Materials for Marine Testing to Demonstrate 4.5 g-U/kg Adsorbent

This report describes work on the successful completion of Milestone M2FT-14OR03100115 (8/20/2014) entitled, “Complete new adsorbent materials for marine testing to demonstrate 4.5 g-U/kg adsorbent”. This effort is part of the Seawater Uranium Recovery Program, sponsored by the U.S. Department of Energy, Office of Nuclear Energy, and involved the development of new adsorbent materials at the Oak Ridge National Laboratory (ORNL) and marine testing at the Pacific Northwest National Laboratory (PNNL). ORNL has recently developed two new families of fiber adsorbents that have demonstrated uranium adsorption capacities greater than 4.5 g-U/kg adsorbent after marine testing at PNNL. One adsorbent was synthesized by radiation-induced graft polymerization of itaconic acid and acrylonitrile onto high surface area polyethylene fibers followed by amidoximation and base conditioning. This fiber showed a capacity of 4.6 g-U/kg adsorbent in marine testing at PNNL. The second adsorbent was prepared by atom-transfer radical polymerization of t-butyl acrylate and acrylonitrile onto halide-functionalized round fibers followed by amidoximation and base hydrolysis. This fiber demonstrated uranium adsorption capacity of 5.4 g-U/kg adsorbent in marine testing at PNNL.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Delivery of completed irradiation vehicles and the quality assurance document to the High Flux Isotope Reactor for irradiation

This report details the initial fabrication and delivery of two Fuel Cycle Research and Development (FCRD) irradiation capsules (ATFSC01 and ATFSC02), with associated quality assurance documentation, to the High Flux Isotope Reactor (HFIR). The capsules and documentation were delivered by September 30, 2015, thus meeting the deadline for milestone M3FT-15OR0202268. These irradiation experiments are testing silicon carbide composite tubes in order to obtain experimental validation of thermo-mechanical models of stress states in SiC cladding irradiated under a prototypic high heat flux. This document contains a copy of the completed capsule fabrication request sheets, which detail all constituent components, pertinent drawings, etc., along with a detailed summary of the capsule assembly process performed by the Thermal Hydraulics and Irradiation Engineering Group (THIEG) in the Reactor and Nuclear Systems Division (RNSD). A complete fabrication package record is maintained by the THIEG and is available upon request.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Complete Mie-Gruneisen Equation of State (update)

The Mie-Gruneisen equation of state (EOS) is frequently used in hydro simulations to model solids at high pressure (up to a few Mb). It is an incomplete EOS characterized by a Gr¨uneisen coefficient, = -V (@eP)V , that is a function of only V . Expressions are derived for isentropes and isotherms. This enables the extension to a complete EOS. Thermodynamic consistency requires that the specific heat is a function of a single scaled-temperature. A complete extension is uniquely determined by the temperature dependence of the specific heat at a fixed reference density. In addition we show that if the domain of the EOS extends to T = 0 and the specific heat vanishes on the zero isotherm then a function of only V is equivalent to a specific heat with a single temperature scale. If the EOS domain does not include the zero isotherm, then a specific heat with a single temperature scale leads to a generalization of the Mie-Gr¨uneisen EOS in which the pressure is linear in both the specific energy and the temperature. This corresponds to the limiting case of two temperature scales with one of the scales in the high temperature limit. Such an EOS has previously been used to model liquid nitromethane.

36 MATERIALS SCIENCE↗

A Complete Reporting of MCNP6 Validation Results for Electron Energy Deposition in Single-Layer Extended Media for Source Energies <= 1-MeV

In this paper, we expand on previous validation work by Dixon and Hughes. That is, we present a more complete suite of validation results with respect to to the well-known Lockwood energy deposition experiment. Lockwood et al. measured energy deposition in materials including beryllium, carbon, aluminum, iron, copper, molybdenum, tantalum, and uranium, for both single- and multi-layer 1-D geometries. Source configurations included mono-energetic, mono-directional electron beams with energies of 0.05-MeV, 0.1-MeV, 0.3- MeV, 0.5-MeV, and 1-MeV, in both normal and off-normal angles of incidence. These experiments are particularly valuable for validating electron transport codes, because they are closely represented by simulating pencil beams incident on 1-D semi-infinite slabs with and without material interfaces. Herein, we include total energy deposition and energy deposition profiles for the single-layer experiments reported by Lockwood et al. (a more complete multi-layer validation will follow in another report).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Milestone Completion Report WBS 1.3.5.05 ECP/VTK-m FY17Q2 [MS-17/01] Better Dynamic Types Design SDA05-1

The FY17Q2 milestone of the ECP/VTK-m project, which is the first milestone, includes the completion of design documents for the introduction of virtual methods into the VTK-m framework. Specifically, the ability from within the code of a device (e.g. GPU or Xeon Phi) to jump to a virtual method specified at run time. This change will enable us to drastically reduce the compile time and the executable code size for the VTK-m library. Our first design introduced the idea of adding virtual functions to classes that are used during algorithm execution. (Virtual methods were previously banned from the so called execution environment.) The design was straightforward. VTK-m already has the generic concepts of an “array handle” that provides a uniform interface to memory of different structures and an “array portal” that provides generic access to said memory. These array handles and portals use C++ templating to adjust them to different memory structures. This composition provides a powerful ability to adapt to data sources, but requires knowing static types. The proposed design creates a template specialization of an array portal that decorates another array handle while hiding its type. In this way we can wrap any type of static array handle and then feed it to a single compiled instance of a function. The second design focused on the mechanics of implementing virtual methods on parallel devices with a focus on CUDA. Our initial experiments on CUDA showed a very large overhead for using virtual C++ classes with virtual methods, the standard approach. Instead, we are using an alternate method provided by C that uses function pointers. With the completion of this milestone, we are able to move to the implementation of objects with virtual (like) methods. The upshot will be much faster compile times and much smaller library/executable sizes.

97 MATHEMATICS AND COMPUTING↗

Milestone Completion Report WBS 1.3.5.05 ECP/VTK-m FY17Q3 [MS-17/02] Faceted Surface Normals STDA05-3.

The FY17Q3 milestone of the ECP/VTK-m project includes the completion of a VTK-m filter that computes normal vectors for surfaces. Normal vectors are those that point perpendicular to the surface and are an important direction when rendering the surface. The implementation includes the parallel algorithm itself, a filter module to simplify integrating it into other software, and documentation in the VTK-m Users’ Guide. With the completion of this milestone, we are able to necessary information to rendering systems to provide appropriate shading of surfaces. This milestone also feeds into subsequent milestones that progressively improve the approximation of surface direction.

99 GENERAL AND MISCELLANEOUS↗

Milestone Completion Report WBS 1.3.5.05 ECP/VTK-m FY17Q4 [MS-17/03-06] Key Reduce / Spatial Division / Basic Advect / Normals STDA05-4.

The FY17Q4 milestone of the ECP/VTK-m project includes the completion of a key-reduce scheduling mechanism, a spatial division algorithm, an algorithm for basic particle advection, and the computation of smoothed surface normals. With the completion of this milestone, we are able to, respectively, more easily group like elements (a common visualization algorithm operation), provide the fundamentals for geometric search structures, provide the fundamentals for many flow visualization algorithms, and provide more realistic rendering of surfaces approximated with facets.

97 MATHEMATICS AND COMPUTING↗

Report on the completion of long-lead components procurement of new sodium materials test loop

This report provides an update on the completion of long-lead components procurement of new sodium materials test loop. The loop, designated as SMT-3, is a forced-convection sodium loop to be used for the evaluation of sodium compatibility of advanced Alloy 709 with emphasis on long term exposures of tensile, creep, fatigue, creep fatigue, and fracture toughness ASTM-size specimens in support of ASME Code qualification and NRC licensing. The report is a deliverable (Level 4) in FY18 (M4NT-18AN050503013), under the Work Package NT-18AN05050301, “A709 Sodium Compatibility” performed by Argonne National Laboratory (ANL), as part of the Advanced Materials Program for the Advanced Reactor Technology. This work package enables the development of advanced structural materials by providing corrosion, microstructure, and mechanical property data from the standpoint of sodium compatibility of advanced structural alloys. The first sodium loop (SMT-1) with a single tank was constructed in 2011 at ANL and has been in operation for exposure of subsize sheet specimens of advanced alloys at a single temperature. The second sodium loop with dual tanks (SMT-2) was constructed in 2013 and has been in operation for the exposure of subsize sheet specimens of advanced alloys at two different temperatures. The current loop (SMT-3) has been designed to incorporate sufficient chamber capacity to expose a large number of ASTM-size specimens to evaluate the sodium effects on tensile, creep, fatigue, creep-fatigue, and fracture toughness properties, in support of ASME Code Qualification and USNRC Licensing. Three major long lead items were identified: 1) Selection and approval of location for the new loop and installation of the necessary infrastructure, such as transformer, power supply panels, and wiring, that is adequate for the long term operation of the loop, 2) Perform a detailed piping analysis that meets the ANL QA and Safety guidelines as well as complying with ASME Code requirements, and 3) Design and fabrication of the specimen exposure vessels that are capable of at least 42 tensile, creep, and fatigue specimens in each vessel and is compliant and compatible with ASME Code and the piping design analysis. The SMT-3 loop will be located in Building 206 adjacent to the currently operating SMT-2 loop. In addition, we have removed the aged power supply system in Building 206 and installed a new transformer, wiring, and power panels for the new loop. The preliminary loop design was sent to an outside vendor for a detailed piping analysis, to ensure compliance with the ASME Code guidelines. The piping design was completed in FY2017. The construction of components such as cold trap, economizers, piping arrangement etc. will be performed in the central shops at ANL. About 150 liters of sodium for the loop will be procured in early FY2018. The loop system is designed to circulate sodium through the sample tanks and he associated loop without an operator for an extended period of time. With the three sodium loops (i.e., single-tank, dual-tank and four–tank), materials can be tested at different sodium temperatures, and large tensile, creep, fatigue, creep-fatigue, and fracture toughness specimens can be exposed to sodium for extended periods of time and generate data on mechanical properties in support of ASME Code Qualification and USNRC Licensing of advanced Alloy 709 for use as a structural material in SFRs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Parsimonious Inference Information-Theoretic Foundations for a Complete Theory of Machine Learning (CIS-LDRD Project 218313 Final Technical Report)

This work examines how we may cast machine learning within a complete Bayesian framework to quantify and suppress explanatory complexity from first principles. Our investigation into both the philosophy and mathematics of rational belief leads us to emphasize the critical role of Bayesian inference in learning well-justified predictions within a rigorous and complete extended logic. The Bayesian framework allows us to coherently account for evidence in the learned plausibility of potential explanations. As an extended logic, the Bayesian paradigm regards probability as a notion of degrees of truth. In order to satisfy critical properties of probability as a coherent measure, as well as maintain consistency with binary propositional logic, we arrive at Bayes' Theorem as the only justifiable mechanism to update our beliefs to account for empiracle evidence. Yet, in the machine learning paradigm, where explanations are unconstrained algorithmic abstractions, we arrive at a critical challenge: Bayesian inference requires prior belief. Conventional approaches fail to yield a consistent framework in which we could compare prior plausibility among the infinities of potential choices in learning architectures. The difficulty of articulating well-justified prior belief over abstract models is the provinence of memorization in traditional machine learning training practices. This becomes exceptionally problematic in the context of limited datasets, when we wish to learn justifiable predictions from only a small amount of data.

97 MATHEMATICS AND COMPUTING↗

Assessment Report 76376 Assess the Quality of Center 00600 Completed Assessments for FY2018

Department 00635, Performance Assurance, assessments reveal risks and opportunities for improvement Labs-wide. This assessment was conducted to identify opportunities for improving the Department 00635 Assessment Program. This evaluation was conducted to identify opportunities for improving the Center 00600 assessment process by reviewing the quality of assessments completed by Environment Safety and Health (ES&H) personnel in fiscal year (FY) 2018. Approximately 20 percent of the Center 00600 assessments completed in FY18 were reviewed. One assessment was selected from each Center 00600 department contingent on availability in the Assurance Information System (AIS).

42 ENGINEERING↗