The Center for Applied Scientific Computing (CASC) and the LLNL Climate and Carbon Science Group of Energy and Environment (E&E) are working together to improve predictions of future climate by applying the best available computational methods and computer resources to this problem. Over the last decade, researchers at the Lawrence Livermore National Laboratory (LLNL) have developed a number of climate models that provide state-of-the-art simulations on a wide variety of massively parallel computers. We are now developing and applying a second generation of high-performance climate models.

The 128-F-3 waste site is a former burn pit associated with the 100-F Area experimental animal farm. The site was overlain by coal ash associated with the 126-F-1 waste site and could not be located during confirmatory site evaluation. Therefore, a housekeeping action was performed to remove the coal ash potentially obscuring residual burn pit features. The results of verification sampling demonstrated that residual contaminant concentrations do not preclude any future uses and allow for unrestricted use of shallow zone soils. The results also showed that residual contaminant concentrations are protective of groundwater and the Columbia River.

Eighty-nine (89) percent of the electricity supplied in the 35-county Pittsburgh region (comprising parts of the states of Pennsylvania, Ohio, West Virginia, and Maryland) is generated by coal-fired power plants making this an ideal region in which to study the effects of the fine airborne particulates designated as PM{sub 2.5} emitted by the combustion of coal. This report demonstrates that during the period from 1999-2006 (1) sufficient and extensive exposure data, in particular samples of speciated PM{sub 2.5} components from 1999 to 2003, and including gaseous co-pollutants and weather have been collected, (2) sufficient and extensive mortality, morbidity, and related health outcomes data are readily available, and (3) the relationship between health effects and fine particulates can most likely be satisfactorily characterized using a combination of sophisticated statistical methodologies including latent variable modeling (LVM) and generalized linear autoregressive moving average (GLARMA) time series analysis. This report provides detailed information on the available exposure data and the available health outcomes data for the construction of a comprehensive database suitable for analysis, illustrates the application of various statistical methods to characterize the relationship between health effects and exposure, and provides a road map for conducting the proposed study. In addition, a detailed …

Three types of chemically and functionally different thermoplastic polymers have been chosen for evaluation with the fly ash derived filler: high density polyethylene (HDPE), thermoplastic elastomer (TPE) and polyethylene terephthalate (PET). The selections were based on volumes consumed in commercial and recycled products. The reference filler selected for comparison was 3 {micro}m calcium carbonate, a material which is commonly used with all three types of polymers. A procedure to prepare filled polymers has been developed and the polymer/filler blends have been prepared. Selected samples of filled polymers were subjected to SEM analysis to verify that the fly ash derived filler and the calcium carbonate were well dispersed. Material taken from a utility ash pond was classified using a novel combination of hydraulic and lamellar classifiers to produce an ultra-fine ash product. This product was dried and used in a series of tests to determine its potential as a filler in plastics. The general properties of the ultra-fine ash from several runs are as follows: D{sub 50}: 3-5 {micro}m; Specific gravity: {approx}2.41; Loss on ignition: 2-3%; Carbon content: 1-2%; Color: dark grey on content: 1-2%; and Morphology: spherical. The addition of fillers increased the modulus of the HDPE composite, but decreased …

This report is a compilation of geotechnical data presented as plots for each active instrument installed in the underground at the Waste Isolation Pilot Plant (WIPP) through June 30, 2005. A summary of the geotechnical analyses that were performed using the enclosed data is provided in Volume 1 of the Geotechnical Analysis Report (GAR).

The purpose of this conservation assessment is to summarize existing knowledge regarding the biology and ecology of the Siskiyou Mountains salamander and Scott Bar salamander, identify threats to the two species, and identify conservation considerations to aid federal management for persistence of the species. The conservation assessment will serve as the basis for a conservation strategy for the species.

During the first and second years of the Computational Thermochemistry and Benchmarking of Reliable Methods project, we completed several studies using the parallel computing capabilities of the NWChem software and Molecular Science Computing Facility (MSCF), including large-scale density functional theory (DFT), second-order Moeller-Plesset (MP2) perturbation theory, and CCSD(T) calculations. During the third year, we continued to pursue the computational thermodynamic and benchmarking studies outlined in our proposal. With the issues affecting the robustness of the coupled cluster part of NWChem resolved, we pursued studies of the heats-of-formation of compounds containing 5 to 7 first- and/or second-row elements and approximately 10 to 14 hydrogens. The size of these systems, when combined with the large basis sets (cc-pVQZ and aug-cc-pVQZ) that are necessary for extrapolating to the complete basis set limit, creates a formidable computational challenge, for which NWChem on NWMPP1 is well suited.

The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 …

This report summarizes the earthquake activity at the Hanford Site a vicinty that occurred during FY 2006

This paper documents the need for a significant increase in the computing infrastructure provided to scientists working in the unclassified domains at Lawrence Livermore National Laboratory (LLNL). This need could be viewed as the next step in a broad strategy outlined in the January 2002 White Paper (UCRL-ID-147449) that bears essentially the same name as this document. Therein we wrote: 'This proposed increase could be viewed as a step in a broader strategy linking hardware evolution to applications development that would take LLNL unclassified computational science to a position of distinction if not preeminence by 2006.' This position of distinction has certainly been achieved. This paper provides a strategy for sustaining this success but will diverge from its 2002 predecessor in that it will: (1) Amplify the scientific and external success LLNL has enjoyed because of the investments made in 2002 (MCR, 11 TF) and 2004 (Thunder, 23 TF). (2) Describe in detail the nature of additional investments that are important to meet both the institutional objectives of advanced capability for breakthrough science and the scientists clearly stated request for adequate capacity and more rapid access to moderate-sized resources. (3) Put these requirements in the context of an overall strategy …

The CH-TRU Waste Content Codes (CH-TRUCON) document describes the inventory of the U.S. Department of Energy (DOE) CH-TRU waste within the transportation parameters specified by the Contact-Handled Transuranic Waste Authorized Methods for Payload Control (CH-TRAMPAC). The CH-TRAMPAC defines the allowable payload for the Transuranic Package Transporter-II (TRUPACT-II) and HalfPACT packagings. This document is a catalog of TRUPACT-II and HalfPACT authorized contents and a description of the methods utilized to demonstrate compliance with the CH-TRAMPAC. A summary of currently approved content codes by site is presented in Table 1. The CH-TRAMPAC describes "shipping categories" that are assigned to each payload container. Multiple shipping categories may be assigned to a single content code. A summary of approved content codes and corresponding shipping categories is provided in Table 2, which consists of Tables 2A, 2B, and 2C. Table 2A provides a summary of approved content codes and corresponding shipping categories for the "General Case," which reflects the assumption of a 60-day shipping period as described in the CH-TRAMPAC and Appendix 3.4 of the CH-TRU Payload Appendices. For shipments to be completed within an approximately 1,000-mile radius, a shorter shipping period of 20 days is applicable as described in the CH-TRAMPAC and Appendix 3.5 …

This report documents the deactivation, decontamination, decommissioning, and demolition of the MO-052, 3225, 334, 334A, and 334-TF Buildings in the 300 Area of the Hanford Site. The D4 of these facilities included characterization, engineering, removal of hazardous and radiologically contaminated materials, equipment removal, utility disconnection, deactivation, decontamination, demolition of the structure, and stabilization or removal of the remaining slab and foundation as appropriate.

The purpose of this report is to describe the sampling approaches, modifications made to the 100 Area and 300 Area component of the RCBRA Sampling and Analysis Plan, summarize validation efforts, and provide sample identification numbers.

During this contract period, a number of papers were published. The papers prior to this report have been reported in earlier annual reports. This final report covers the 2005 & 2006 publications which have been published as well as the last few which have been submitted, but are still under review for acceptance for publication. The titles and abstracts of the papers are presented in section A, and the full published papers in Section B.

The proof of concept of SO2 electrolysis for the hybrid sulfur (HyS) process is the second priority research target of the DOE Nuclear Hydrogen Initiative's thermochemical program for FY07. The proof of concept of the liquid-phase option must be demonstrated at the single cell level for an extended run times (>100 hours). The rate of development of HyS will depend on the identification of a promising membrane or an alternative means for controlling sulfur formation. Once successful long-duration operation has been demonstrated, SRNL will develop a multi-cell stack that can be connected to the H2SO4 decomposer being developed by SNL for the S-I ILS for a Hybrid Sulfur Integrated Laboratory-Scale Experiment during FY 2008. During the first quarter of FY07, SRNL continued the component development and membrane development activities with the goal of identifying and characterizing improved electrodes, electrocatalysts, membranes and MEA configurations which could then be tested at larger scale in the SDE test facility. A modified glass cell was fabricated to allow measurements of sulfur dioxide (SO2) transport across membrane samples at elevated temperatures (up to 70 C). This testing also includes evaluating SO2 transport in different sulfuric acid concentrations (30-70 wt%). A new potentiostat/frequency analyzer was installed …

Equipment wear is a major concern in the mineral processing industry, which dramatically increases the maintenance cost and adversely affects plant operation efficiency. In this research, novel surface treatment technologies, High Density Infrared (HDI) and Laser Surface Engineering (LSE) surface coating processes were developed for the surface enhancement of selected mineral processing equipment. Microstructural and mechanical properties of the coated specimens were characterized. Laboratory-simulated wear tests were conducted to evaluate the tribological performance of the coated components. Test results indicate that the wear resistance of ASTM A36 (raw coal screen section) and can be significantly increased by applying HDI and LSE coating processes. Field testing has been performed using a LSE-treated screen panel and it showed a 2 times improvement of the service life.

This document provides a simulant formulation intended to mimic the behavior of the suspended solids in the K East (KE) Basin fuel storage pool. The simulant will be used to evaluate alternative filtration apparatus to improve Basin water clarity and to possibly replace the existing sandfilter. The simulant was formulated based on the simulant objectives, the key identified parameters important to filtration, the composition and character of the KE Basin suspended sludge particles, and consideration of properties of surrogate materials.

Argonne National Laboratory has developed a vehicle-cycle module for the Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model. The fuel-cycle GREET model has been cited extensively and contains data on fuel cycles and vehicle operations. The vehicle-cycle model evaluates the energy and emission effects associated with vehicle material recovery and production, vehicle component fabrication, vehicle assembly, and vehicle disposal/recycling. With the addition of the vehicle-cycle module, the GREET model now provides a comprehensive, lifecycle-based approach to compare the energy use and emissions of conventional and advanced vehicle technologies (e.g., hybrid electric vehicles and fuel cell vehicles). This report details the development and application of the GREET 2.7 model. The current model includes six vehicles--a conventional material and a lightweight material version of a mid-size passenger car with the following powertrain systems: internal combustion engine, internal combustion engine with hybrid configuration, and fuel cell with hybrid configuration. The model calculates the energy use and emissions that are required for vehicle component production; battery production; fluid production and use; and vehicle assembly, disposal, and recycling. This report also presents vehicle-cycle modeling results. In order to put these results in a broad perspective, the fuel-cycle model (GREET 1.7) was used …

The objectives of our research were to develop the first automated radiochemical process analyzer including sample pretreatment methodoology, and to initiate work on new detection approaches, especially using modified diode detectors.

Increasing demand for energy necessitates nuclear power units to increase power limits. This implies significant changes in the design of the core of the nuclear power units, therefore providing better performance and safety in operations. A major hindrance to the increase of nuclear reactor performance especially in Pressurized Deionized water Reactors (PWR) is Axial Offset Anomaly (AOA)--the unexpected change in the core axial power distribution during operation from the predicted distribution. This problem is thought to be occur because of precipitation and deposition of lithiated compounds like boric acid (H{sub 2}BO{sub 3}) and lithium metaborate (LiBO{sub 2}) on the fuel rod cladding. Deposited boron absorbs neutrons thereby affecting the total power distribution inside the reactor. AOA is thought to occur when there is sufficient build-up of crud deposits on the cladding during subcooled nucleate boiling. Predicting AOA is difficult as there is very little information regarding the heat and mass transfer during subcooled nucleate boiling. An experimental investigation was conducted to study the heat transfer characteristics during subcooled nucleate boiling at prototypical PWR conditions. Pool boiling tests were conducted with varying concentrations of lithium metaborate (LiBO{sub 2}) and boric acid (H{sub 2}BO{sub 3}) solutions in deionized water. The experimental data …

While chemically toxic and highly radioactive, Pu may be the most scientifically interesting element in the periodic table. It's properties include the following: six different phases, close to each other in energy and sensitive to variations of temperature, pressure and chemistry; the face-centered-cubic phase (delta) is the least dense; Pu expands when it solidifies from the melt; and it is clearly the nexus of the actinide binary phase diagrams of the actinides. In a sense, it is the boundary between the light (ostensibly delocalized 5f electrons) and heavy (ostensibly localized or correlated 5f electrons) actinide elements, but this is an over-simplification. The localized atomic 5f states are naturally correlated, but important regimes of correlated electron states are conceivable as extended states on the delocalized side of the possible Mott transition between conductive and insulating behavior. The proximity to this crossover may be the driving force behind all these exotic properties. Pu remains of immense scientific and technological importance and the advancement to a firm, scientific understanding of the electronic structure of Pu and its compounds, mixtures, alloys and solutions is a crucial issue. Moreover, while there are a number of ongoing experimental efforts directed at determining the occupied (valence band, …

This research evaluates the ability of OLI{copyright} equilibrium based software to forecast Savannah River Site High Level Waste system impacts from oxalic acid dissolution of Tank 1-15 sludge heels. Without further laboratory and field testing, only the use of oxalic acid can be considered plausible to support sludge heel dissolution on multiple tanks. Using OLI{copyright} and available test results, a dissolution model is constructed and validated. Material and energy balances, coupled with the model, identify potential safety concerns. Overpressurization and overheating are shown to be unlikely. Corrosion induced hydrogen could, however, overwhelm the tank ventilation. While pH adjustment can restore the minimal hydrogen generation, resultant precipitates will notably increase the sludge volume. OLI{copyright} is used to develop a flowsheet such that additional sludge vitrification canisters and other negative system impacts are minimized. Sensitivity analyses are used to assess the processability impacts from variations in the sludge/quantities of acids.

The exchange of solute mass (through molecular diffusion) between fluid in fractures and fluid in the rock matrix is called matrix diffusion. Owing to the orders-of-magnitude slower flow velocity in the matrix compared to fractures, matrix diffusion can significantly retard solute transport in fractured rock, and therefore is an important process for a variety of problems, including remediation of subsurface contamination and geological disposal of nuclear waste. The effective matrix diffusion coefficient (molecular diffusion coefficient in free water multiplied by matrix tortuosity) is an important parameter for describing matrix diffusion, and in many cases largely determines overall solute transport behavior. While matrix diffusion coefficient values measured from small rock samples in the laboratory are generally used for modeling field-scale solute transport in fractured rock (Boving and Grathwohl, 2001), several research groups recently have independently found that effective matrix diffusion coefficients much larger than laboratory measurements are needed to match field-scale tracer-test data (Neretnieks, 2002; Becker and Shapiro, 2000; Shapiro, 2001; Liu et al., 2003,2004a). In addition to the observed enhancement, Liu et al. (2004b), based on a relatively small number of field-test results, reported that the effective matrix diffusion coefficient might be scale dependent, and, like permeability and dispersivity, it …

The Nopal I mine in Pena Blanca, Chihuahua, Mexico, contains a uranium ore deposit within fractured tuff. Previous mining activities exposed a level ground surface 8 m above an excavated mining adit. In this paper, we report results of ongoing research to understand and model percolation through the fractured tuff and seepage into a mined adit both of which are important processes for the performance of the proposed nuclear waste repository at Yucca Mountain. Travel of water plumes was modeled using one-dimensional numerical and analytical approaches. Most of the hydrologic properly estimates were calculated from mean fracture apertures and fracture density. Based on the modeling results, we presented constraints for the arrival time and temporal pattern of seepage at the adit.