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DOE OSTI2012

Xyce TM Parallel Electronic Simulator: Reference Guide, Version 5.3

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users’ Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users’ Guide.

42 ENGINEERING↗

DOE OSTI2012

Thermochimica User Manual – v1.0

A new software library called Thermochimica has been developed that determines a unique combination of phases and their compositions at thermochemical equilibrium. The development of Thermochimica in this research is aimed at direct integration in multi-physics codes and to address several concerns with using commercially available software, including: licensing entanglements associated with code distribution, access to the source code, convenient incorporation into other codes with quality assurance considerations, and computational performance. In particular, significant research efforts have been dedicated to enhance computational performance through advanced algorithm development, such as improved estimation techniques and non-linear solvers. The overall goal of this undertaking is to provide an open source computational tool to enhance the predictive capability of multiphysics codes without significantly impeding computational performance. The purpose of this document is to describe the design of Thermochimica and the basic use of the software library. A brief background to computational thermodynamics and the conditions for thermodynamic equilibrium is given in §2, details of the code development is discussed in §3, details of building and compiling Thermochimica is given in §4, specific programming details for each subroutine in the library is given in the Appendix. The open license for Thermochimica is provided with the source code. As is always the case, software quality assurance (SQA) is an extremely important subject in software development. The importance of this warrants an independent document dedicated to SQA, which has been developed in parallel to this document. The subject of thermodynamic model validation is also of extreme importance in scientific computing and must be given careful attention. To be clear, this document is concerned with the development and use of a general thermodynamic solver and the validation of any models should be included in the discussion of the development of a thermodynamic model that is specific to a particular system.

36 MATERIALS SCIENCE↗

DOE OSTI2012

2012 Emergency Response Capability BNA Compliance Assessment

This document was prepared by John A. Sharry, LLNL Fire Marshal and Division Leader for Fire Protection and was reviewed by LLNL Emergency Management Department Head, James Colson. This document is the second of a two-part analysis of Emergency Response Capabilities of Lawrence Livermore National Laboratory. The first part, 2009 Baseline Needs Assessment Requirements Document established the minimum performance criteria necessary to meet mandatory requirements. This second part analyses the performance of Lawrence Livermore Laboratory Emergency Management Department to the contents of the Requirements Document.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2013

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites

This quarterly report summarizes the status for the project planning to complete all the legal and contract documents required for establishing the subcontracts needed and a Cooperative Research and Development Agreement (CRADA) with Autodesk, Inc., Toyota Motor Engineering and Manufacturing North America (Toyota), and Magna Exterior and Interiors Corporation (Magna). During the second quarter (1/1/2013 to 3/31/2013), all the technical and legal documents for the subcontracts to Purdue University, University of Illinois, and PlastiComp, Inc. were completed. The revised CRADA documents were sent to DOE, Autodesk, Toyota, and Magna for technical and legal reviews. PNNL Legal Services contacted project partners’ Legal counterparts for completing legal documents for the project. A non-disclosure agreement was revised and sent to all the parties for reviews.

Compounding↗

DOE OSTI2013

Y-12 Groundwater Protection Program CY2012 Triennial Report Of The Monitoring Well Inspection And Maintenance Program Y-12 National Security Complex, Oak Ridge, Tennessee

This document is the triennial report for the Well Inspection and Maintenance Program of the Y- 12 Groundwater Protection Program (GWPP), at the U.S. Department of Energy (DOE) Y-12 National Security Complex (Y-12). This report formally documents well inspections completed by the GWPP on active and inactive wells at Y-12 during calendar years (CY) 2010 through 2012. In addition, this report also documents well inspections performed under the Y-12 Water Resources Restoration Program, which is administered by URS|CH2M Oak Ridge (UCOR). This report documents well maintenance activities completed since the last triennial inspection event (CY 2009); and provides summary tables of well inspections and well maintenance activities during the reference time period.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Xyce parallel electronic simulator reference guide, version 6.0.

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

Keiter, Eric R↗

DOE OSTI2013

Xyce™ Parallel Electronic Simulator: Reference Guide (Version 5.1.2)

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

42 ENGINEERING↗

DOE OSTI2013

Updated Subsurface Data Base For Bear Creek Valley, Chestnut Ridge, And Parts Of Bethel Valley On The U.S. Department of Energy Oak Ridge Reservation

This document represents a compilation of location, construction, and hydrologic information relating to boreholes, groundwater monitoring wells, and surface water locations that have been installed/established at the Y-12 National Security Complex (Y-12) through August 2013. To date, a total of 1422 boreholes and wells have been installed in and around the Y-12 area. Of those, 835 existing boreholes and wells continue to be utilized for groundwater monitoring programs, research, remedial investigations, plume characterization and delineation studies, and various other hydrogeologic endeavors. In addition, 215 surface water locations, such as rivers, streams, seeps, springs, lakes, ponds, and building sumps are included in this database. General data about boreholes and wells included in the database are survey coordinates, survey system, elevations, alternative names and well status. Surface water location information (Appendix I) includes name, alias, functional area, northing and easting coordinates, survey system, map number and sampling history. Tabulated construction data include total depth, completion method, borehole diameter, casing and screen materials, casing and screen diameters, casing and screen depths, filter pack depths, open-hole intervals, and open-hole diameters. Hydrogeological data summarized in this document include the aquifer monitored by the completion interval, depth to weathered and fresh bedrock, formations penetrated, well sampling history, and whether rock core and geophysical logs were obtained. This document (which is the sixth revision to Y/TS–881 and the ninth overall update of a previous compilation) is published on a regular basis by the Y-12 Groundwater Protection Program (GWPP), which serves as custodian of drilling records and well construction data for the network of wells and other groundwater monitoring stations at Y-12. The tabulations in this database are arranged in appendices of like information. An example application of the data compiled in this document would be the evaluation of the suitability of wells for continued use in groundwater investigations and monitoring studies. Other uses may include: the siting of hydrogeological characterization activities, background evaluations of sites prior to initiation of new drilling activities, and hydrogeological review of selected sites prior to the initiation of remedial actions or new construction activity. Existing boreholes, wells, and surface water locations are presented on a series of maps (Appendix K). Boreholes and wells that have been plugged and abandoned, destroyed, could not be located, or otherwise are of unknown status/condition appear on a second series of maps of identical coverage (Appendix L).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Behavioral Change and Building Performance: Strategies for Significant, Persistent, and Measurable Institutional Change

The people who use Federal buildings — Federal employees, operations and maintenance staff, and the general public — can significantly impact a building’s environmental performance and the consumption of energy, water, and materials. Many factors influence building occupants’ use of resources (use behaviors) including work process requirements, ability to fulfill agency missions, new and possibly unfamiliar high-efficiency/high-performance building technologies; a lack of understanding, education, and training; inaccessible information or ineffective feedback mechanisms; and cultural norms and institutional rules and requirements, among others. While many strategies have been used to introduce new occupant use behaviors that promote sustainability and reduced resource consumption, few have been verified in the scientific literature or have properly documented case study results. This paper documents validated strategies that have been shown to encourage new use behaviors that can result in significant, persistent, and measureable reductions in resource consumption. From the peer-reviewed literature, the paper identifies relevant strategies for Federal facilities and commercial buildings that focus on the individual, groups of individuals (e.g., work groups), and institutions — their policies, requirements, and culture. The paper documents methods with evidence of success in changing use behaviors and enabling occupants to effectively interact with new technologies/designs. It also provides a case study of the strategies used at a Federal facility — Fort Carson, Colorado. The paper documents gaps in the current literature and approaches, and provides topics for future research.

Wolfe, Amy K.↗

DOE OSTI2014

Preliminary Thermal Modeling of HI-STORM 100 Storage Modules at Diablo Canyon Power Plant ISFSI

Thermal analysis is being undertaken at Pacific Northwest National Laboratory (PNNL) in support of inspections of selected storage modules at various locations around the United States, as part of the Used Fuel Disposition Campaign of the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) Fuel Cycle Research and Development. This report documents pre-inspection predictions of temperatures for two modules at the Diablo Canyon Power Plant ISFSI identified as candidates for inspection. These are HI-STORM 100 modules of a site-specific design for storing PWR 17x17 fuel in MPC-32 canisters. The temperature predictions reported in this document were obtained with detailed COBRA-SFS models of these storage systems, with the following boundary conditions and assumptions. • storage module overpack configuration based on FSAR documentation of HI-STORM100S-218, Version B; due to unavailability of site-specific design data for Diablo Canyon ISFSI modules • Individual assembly and total decay heat loadings for each canister, based on at-loading values provided by PG&E, “aged” to time of inspection using ORIGEN modeling - Special Note: there is an inherent conservatism of unquantified magnitude – informally estimated as up to approximately 20% -- in the utility-supplied values for at-loading assembly decay heat values • Axial decay heat distributions based on a bounding generic profile for PWR fuel. • Axial location of beginning of fuel assumed same as WE 17x17 OFA fuel, due to unavailability of specific data for WE17x17 STD and WE 17x17 Vantage 5 fuel designs • Ambient conditions of still air at 50°F (10°C) assumed for base-case evaluations - Wind conditions at the Diablo Canyon site are unquantified, due to unavailability of site meteorological data - additional still-air evaluations performed at 70°F (21°C), 60°F (16°C), and 40°F (4°C), to cover a range of possible conditions at the time of the inspection. (Calculations were also performed at 80°F (27°C), for comparison with design basis assumptions.) All calculations are for steady-state conditions, on the assumption that the surfaces of the module that are accessible for temperature measurements during the inspection will tend to follow ambient temperature changes relatively closely. Comparisons to the results of the inspections, and post-inspection evaluations of temperature measurements obtained in the specific modules, will be documented in a separate follow-on report, to be issued in a timely manner after the inspection has been performed.

Site Inspection↗

DOE OSTI2014

Xyce parallel electronic simulator reference guide, Version 6.0.1.

Keiter, Eric R↗

DOE OSTI2014

Draft of M2 Report on Integration of the Hybrid Hydride Model into INL's MBM Framework for Review

This report documents the development, demonstration and validation of a mesoscale, microstructural evolution model for simulation of zirconium hydride {delta}-ZrH{sub 1.5} precipitation in the cladding of used nuclear fuels that may occur during long-term dry storage. While the Zr-based claddings are manufactured free of any hydrogen, they absorb hydrogen during service, in the reactor by a process commonly termed ‘hydrogen pick-up’. The precipitation and growth of zirconium hydrides during dry storage is one of the most likely fuel rod integrity failure mechanisms either by embrittlement or delayed hydride cracking of the cladding. While the phenomenon is well documented and identified as a potential key failure mechanism during long-term dry storage (NUREG/CR-7116), the ability to actually predict the formation of hydrides is poor. The model being documented in this work is a computational capability for the prediction of hydride formation in different claddings of used nuclear fuels. This work supports the Used Fuel Disposition Research and Development Campaign in assessing the structural engineering performance of the cladding during and after long-term dry storage. This document demonstrates a basic hydride precipitation model that is built on a recently developed hybrid Potts-phase field model that combines elements of Potts-Monte Carlo and the phase-field models. The model capabilities are demonstrated along with the incorporation of the starting microstructure, thermodynamics of the Zr-H system and the hydride formation mechanism.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Technical Basis for PNNL Beryllium Inventory

The Department of Energy (DOE) issued Title 10 of the Code of Federal Regulations Part 850, “Chronic Beryllium Disease Prevention Program” (the Beryllium Rule) in 1999 and required full compliance by no later than January 7, 2002. The Beryllium Rule requires the development of a baseline beryllium inventory of the locations of beryllium operations and other locations of potential beryllium contamination at DOE facilities. The baseline beryllium inventory is also required to identify workers exposed or potentially exposed to beryllium at those locations. Prior to DOE issuing 10 CFR 850, Pacific Northwest Nuclear Laboratory (PNNL) had documented the beryllium characterization and worker exposure potential for multiple facilities in compliance with DOE’s 1997 Notice 440.1, “Interim Chronic Beryllium Disease.” After DOE’s issuance of 10 CFR 850, PNNL developed an implementation plan to be compliant by 2002. In 2014, an internal self-assessment (ITS #E-00748) of PNNL’s Chronic Beryllium Disease Prevention Program (CBDPP) identified several deficiencies. One deficiency is that the technical basis for establishing the baseline beryllium inventory when the Beryllium Rule was implemented was either not documented or not retrievable. In addition, the beryllium inventory itself had not been adequately documented and maintained since PNNL established its own CBDPP, separate from Hanford Site’s program. This document reconstructs PNNL’s baseline beryllium inventory as it would have existed when it achieved compliance with the Beryllium Rule in 2001 and provides the technical basis for the baseline beryllium inventory.

Beryllium, 10 CFR 850↗

DOE OSTI2014

Xyce TM Parallel Electronic Simulator Reference Guide, Version 6.1

42 ENGINEERING↗

DOE OSTI2014

Review of Inputs Provided to Jason Associates Corporation in Support of RWEV-REP-001, the Analysis of Postclosure Groundwater Impacts Report

Report RWEV-REP-001, Analysis of Postclosure Groundwater Impacts for a Geologic Repository for the Disposal of Spent Nuclear Fuel and High Level Radioactive Waste at Yucca Mountain, Nye County, Nevada was issued by the DOE in 2009 and is currently being updated. Sandia National Laboratories (SNL) provided support for the original document, performing calculations and extracting data from the Yucca Mountain Performance Assessment Model that were used as inputs to the contaminant transport and dose calculations by Jason Associates Corporation, the primary developers of the DOE report. The inputs from SNL were documented in LSA-AR-037, Inputs to Jason Associates Corporation in Support of the Postclosure Repository Supplemental Environmental Impact Statement. To support the updating of the original Groundwater Impacts document, SNL has reviewed the inputs provided in LSA-AR-037 to verify that they are current and appropriate for use. The results of that assessment are documented here.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Technical Approach for Determining Key Parameters Needed for Modeling the Performance of Cast Stone for the Integrated Disposal Facility Performance Assessment

Washington River Protection Solutions (WRPS) and its contractors at Pacific Northwest National Laboratory (PNNL) and Savannah River National Laboratory (SRNL) are conducting a development program to develop / refine the cementitious waste form for the wastes treated at the ETF and to provide the data needed to support the IDF PA. This technical approach document is intended to provide guidance to the cementitious waste form development program with respect to the waste form characterization and testing information needed to support the IDF PA. At the time of the preparation of this technical approach document, the IDF PA effort is just getting started and the approach to analyze the performance of the cementitious waste form has not been determined. Therefore, this document looks at a number of different approaches for evaluating the waste form performance and describes the testing needed to provide data for each approach. Though the approach addresses a cementitious secondary aqueous waste form, it is applicable to other waste forms such as Cast Stone for supplemental immobilization of Hanford LAW. The performance of Cast Stone as a physical and chemical barrier to the release of contaminants of concern (COCs) from solidification of Hanford liquid low activity waste (LAW) and secondary wastes processed through the Effluent Treatment Facility (ETF) is of critical importance to the Hanford Integrated Disposal Facility (IDF) total system performance assessment (TSPA). The effectiveness of cementitious waste forms as a barrier to COC release is expected to evolve with time. PA modeling must therefore anticipate and address processes, properties, and conditions that alter the physical and chemical controls on COC transport in the cementitious waste forms over time. Most organizations responsible for disposal facility operation and their regulators support an iterative hierarchical safety/performance assessment approach with a general philosophy that modeling provides the critical link between the short-term understanding from laboratory and field tests, and the prediction of repository performance over repository time frames and scales. One common recommendation is that experiments be designed to permit the appropriate scaling in the models. There is a large contrast in the physical and chemical properties between the Cast Stone waste package and the IDF backfill and surrounding sediments. Cast Stone exhibits low permeability, high tortuosity, low carbonate, high pH, and low Eh whereas the backfill and native sediments have high permeability, low tortuosity, high carbonate, circumneutral pH, and high Eh. These contrasts have important implications for flow, transport, and reactions across the Cast Stone – backfill interface. Over time with transport across the interface and subsequent reactions, the sharp geochemical contrast will blur and there will be a range of spatially-distributed conditions. In general, COC mobility and transport will be sensitive to these geochemical variations, which also include physical changes in porosity and permeability from mineral reactions. Therefore, PA modeling must address processes, properties, and conditions that alter the physical and chemical controls on COC transport in the cementitious waste forms over time. Section 2 of this document reviews past Hanford PAs and SRS Saltstone PAs, which to date have mostly relied on the lumped parameter COC release conceptual models for TSPA predictions, and provides some details on the chosen values for the lumped parameters. Section 3 provides more details on the hierarchical modeling strategy and processes and mechanisms that control COC release. Section 4 summarizes and lists the key parameters for which numerical values are needed to perform PAs. Section 5 provides brief summaries of the methods used to measure the needed parameters and references to get more details.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Report on FY15 Alloy 617 Code Rules Development

Due to its strength at very high temperatures, up to 950°C (1742°F), Alloy 617 is the reference construction material for structural components that operate at or near the outlet temperature of the very high temperature gas-cooled reactors. However, the current rules in the ASME Section III, Division 5 Subsection HB, Subpart B for the evaluation of strain limits and creep-fatigue damage using simplified methods based on elastic analysis have been deemed inappropriate for Alloy 617 at temperatures above 650°C (1200°F) (Corum and Brass, Proceedings of ASME 1991 Pressure Vessels and Piping Conference, PVP-Vol. 215, p.147, ASME, NY, 1991). The rationale for this exclusion is that at higher temperatures it is not feasible to decouple plasticity and creep, which is the basis for the current simplified rules. This temperature, 650°C (1200°F), is well below the temperature range of interest for this material for the high temperature gas-cooled reactors and the very high temperature gas-cooled reactors. The only current alternative is, thus, a full inelastic analysis requiring sophisticated material models that have not yet been formulated and verified. To address these issues, proposed code rules have been developed which are based on the use of elastic-perfectly plastic (EPP) analysis methods applicable to very high temperatures. The proposed rules for strain limits and creep-fatigue evaluation were initially documented in the technical literature (Carter, Jetter and Sham, Proceedings of ASME 2012 Pressure Vessels and Piping Conference, papers PVP 2012 28082 and PVP 2012 28083, ASME, NY, 2012), and have been recently revised to incorporate comments and simplify their application. Background documents have been developed for these two code cases to support the ASME Code committee approval process. These background documents for the EPP strain limits and creep-fatigue code cases are documented in this report.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Multiyear Research, Development and Demonstration Plan

The Fuel Cell Technologies Office Multi-Year Research, Development, and Demonstration (MYRD&D) Plan describes the goals, objectives, technical targets, tasks, and schedules for all activities within the Fuel Cell Technologies (FCT) Office, which is part of the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy. The MYRD&D Plan is a living document, which is revised periodically to reflect progress in the technologies, revisions to developmental timelines and targets, updates based on external reviews, and changes in the scope of the FCT Office. The document was first published in 2003, and revised in 2005. The document was significantly revised in 2012 to reflect scientific advancements and the changing technological landscape. Any revisions made to the MYRD&D Plan are conducted through a rigorous Change Control process as documented in the Systems Integration section of this report. The hydrogen and fuel cell activities within DOE continue to receive extensive review by stakeholders in the hydrogen and fuel cell community, including panels of the National Research Council and the National Academy of Engineering.

research development demonstration hydrogen fuel c↗