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Airlie House Pollution Prevention Technology Transfer pilot projects

Description: The projects were a series of pilot projects developed for DOE with the intention of transferring pollution prevention technology to private industry. The concept was to develop small technology transfer initiatives in partnership with the private sector. Argonne National Laboratory developed three projects: the microscale chemistry in education program, the microscale cost benefit study, and the Bethel New Life recycling trainee program. The two microscale chemistry projects focused on introducing microscale chemistry technologies to secondary and college education. These programs were inexpensive to develop and received excellent evaluations from participants and regulators. The recycle trainee project provided training for two participants and identified recycling and source reduction opportunities in Argonne`s solid waste stream. The pilot projects demonstrated that technology transfer initiatives can be developed and implemented with a small budget and within a short period of time. The essential components of the pilot projects were identification of target technologies that were already available, identification of target audiences, and a focus of effort to achieve a limited but defined objective.
Date: August 1, 1996
Creator: Thuot, J.R.; Myron, H.; Gatrone, R. & McHenry, J.
Partner: UNT Libraries Government Documents Department

Chemical management system at Argonne National Laboratory

Description: The Argonne Chemical Management System (CMS) is comprised of several applications and the Infrastructure Modules. The Infrastructure Modules, which provide the integrated computing software foundation, include a security processor, common tables, reporting framework, utilities, and other facilities common to applications processing chemical information. The MSDS Sheets were scanned and the images stored for automated faxing to the requester. User searches are accomplished based on ``search`` data keyed into the Oracle Tables; the desired MSDS is subsequently faxed. The system has been designed as an ``open`` system and is totally portable. During development and production the CMS has operated in VAX, VMS, Sun Unix, and Hewlett-Packard HP-UX environments. The only restrictions are that the MSDS Faxing Server must operate under Unix and the bar code scanning processes are accomplished using a portable PC. The current system consists of 20 Oracle Tables, over 350 columns of data, 25 Standard reports, 45 screens, and a number of utilities. With the Oracle RDBMS the computing platform may be sized to the volume of data and processing activity. The Laboratory`s implementation is on an HP 9000 Model H50 with 256 megabytes of memory, 32 concurrent users, and 8 gigabytes of disk storage that is primarily for the MSDS images.
Date: July 1, 1995
Creator: Morss, H.S.; Hischier, R.C.; Keto, D.N.; Woodring, J.L.; Davis, J.T. & Sherva, B.
Partner: UNT Libraries Government Documents Department

Brookhaven highlights 1994

Description: Established in 1947 on Long Island, New York, on the site of the former army Camp Upton, BNL is a multidisciplinary laboratory that carries out basic and applied research in the physical, biomedical and environmental sciences and in selected energy technologies. The Laboratory is managed by Associated Universities, Inc., under contract to the US Department of Energy. BNL`s annual budget is about $400 million, and the Laboratory`s facilities are valued at replacements cost in excess of over $2.8 billion. Employees number around 3,300,and over 4,000 guests, collaborators and students come each year to use the Laboratory`s facilities and work with the staff. Scientific and technical achievements at BNL have made their way into daily life in areas as varied as health care, construction materials and video games. The backbone of these developments is fundamental research, which is and always will be an investment in the future.
Date: December 31, 1994
Partner: UNT Libraries Government Documents Department

Chemical Technology Division progress report, January 1, 1993--September 30, 1995

Description: This progress report presents a summary of the missions and activities of the various sections and administrative groups in this Division for this period. Specific projects in areas such as energy research, waste and environmental programs, and radiochemical processing are highlighted, and special programmatic activities conducted by the Division are identified and described. The administrative summary portion features information about publications and presentations of Chemical Technology Division staff, as well as a listing of patents awarded to Division personnel during this period.
Date: September 1, 1996
Partner: UNT Libraries Government Documents Department

New generation detonics

Description: Modern theory is being used to accelerate the development of new high performance explosive molecules. Combining quantum chemistry calculations with synthesis of promising candidate molecules may enable the advance of the state of the art in this field by more than 50 years. We have established a high explosive performance prediction code by linking the thermochemical code CHEETAH with the ab initio electronic structure code GAUSSIAN and the molecular packing code MOLPAK. GAUSSIAN is first used to determine the shape of the molecule and its binding energy; the molecules are then packed together into a low energy configuration by MOLPAK. Finally, CHEETAH is used to transform the crystal energy and density into explosive performance measures such as detonation velocity, pressure, and energy. Over 70 target molecules have been created, and several of these show promise in combining performance, chemical stability, and ease of synthesis.
Date: December 15, 1996
Creator: Souers, P.C.
Partner: UNT Libraries Government Documents Department

Chemistry of diagenetically altered tuffs at a potential nuclear waste repository, Yucca Mountain, Nye County, Nevada

Description: The chemistry of diagenetically altered tuffs at a potential nuclear waste repository, Yucca Mountain, Nevada is described. These tuffs contain substantial amounts of zeolites that are highly sorptive of certain radionuclides. Because of their widespread distribution, the zeolitic tuffs could provide important barriers to radionuclide migration. Physical properties of these tuffs and of their constituent zeolites are influenced by their chemical compositions. This study defines the amount of chemical variability within diagenetically altered tuffs and within diagenetic minerals at Yucca Mountain. Zeolitic tuffs at Yucca Mountain formed by diagenetic alteration of rhyolitic vitric tuffs. Despite their similar starting compositions, these tuffs developed compositions that vary both vertically and laterally. Widespread chemical variations were the result of open-system chemical diagenesis in which chemical components of the tuffs were mobilized and redistributed by groundwaters. Alkalies, alkaline earths, and silica were the most mobile elements during diagenesis. The zeolitic tuffs can be divided into three compositional groups: (1) calcium- and magnesium-rich tuffs associated with relatively thin zones of alteration in the unsaturated zone; (2) tuffs in thick zones of alteration at and below the water table that grade laterally from sodic compositions on the western side of Yucca Mountain to calcic compositions on the eastern side; and (3) potassic tuffs at the north end of Yucca Mountain. Physical properties of tuffs and their consistuent zeolites at Yucca Mountain may be affected by variations in compositions. Properties important for assessment of repository performance include behavior and ion exchange.
Date: October 1, 1986
Creator: Broxton, D.E.; Warren, R.G.; Hagan, R.C. & Luedemann, G.
Partner: UNT Libraries Government Documents Department

Laboratory directed research and development. FY 1995 progress report

Description: This document presents an overview of Laboratory Directed Research and Development Programs at Los Alamos. The nine technical disciplines in which research is described include materials, engineering and base technologies, plasma, fluids, and particle beams, chemistry, mathematics and computational science, atmic and molecular physics, geoscience, space science, and astrophysics, nuclear and particle physics, and biosciences. Brief descriptions are provided in the above programs.
Date: March 1, 1996
Creator: Vigil, J. & Prono, J.
Partner: UNT Libraries Government Documents Department

Thermodynamics of calcium silicate hydrates, development of a database to model concrete dissolution at 25°C using the EQ3/6 geochemical modeling code

Description: Examination of the ability to model aqueous systems of interest to the repository proposed by the Yucca Mountain Project has revealed an historical deficit in the ability to model complex waterÐmaterial systems that contain ordinary Portland cement (OPC) at elevated temperature (e.g., Bruton et al., 1994; Meike et al., 1994). One of the reasons is that cement chemistry typically concentrates on two issues of importance to the concrete industry: the hydration of cement powder, which contains reactive phases that do not persist in the cured concrete, and the causes of mechanical degradation at earth surface temperatures such as delayed ettringite formation and alkali silica reaction. Such modeling capability is not available in the open literature, even from applications that might have developed high temperature approaches, such as deep drilling for oil and geothermal resource recovery. The ability to simulate the interaction between concrete, as it evolves over time, and water has become more critical as repository designers begin to consider the incorporation of OPC materials in the emplacement drifts. The Yucca Mountain Project is unique among the high-level radioactive waste repository projects in the world in terms of the need to understand and predict processes in excess of 100°C (see, e.g., Meike, 1997). Our aim has been to develop this capability in the area of aqueous chemistry.
Date: August 18, 1997
Creator: Clodic, L. & Meike, A.
Partner: UNT Libraries Government Documents Department

Applications of molecular spectroscopy methods to the study of metal dusting corrosion.

Description: The interrogation of molecular vibrations in crystalline and amorphous solids by Raman and infrared spectroscopy methods can provide a wealth of revealing information concerning the composition, morphology, and spatial distribution of the extant phases. When these measurements are made in situ, such as during processes taking place in extreme environments (e.g., elevated temperature and pressure, oxidizing or reducing), where phases are evolving and/or dissipating, it is also possible to derive kinetic and mechanistic parameters. This paper summarizes the possibilities and limitations involved in using various types of Raman and infrared measurement methods to study metal dusting corrosion. Applications of conventional, microprobe, and imaging molecular spectroscopy approaches are discussed, with examples taken directly from metal dusting investigations. Some perspective is offered concerning the origin of observable condensed matter phonons emanating from the surface films and the carbon particles that accompany carbon dusting on various types of metals and alloys. Concepts for the systematic investigation of carbon dusting chemistry using molecular spectroscopy methods are presented.
Date: March 11, 2002
Creator: Maroni, V. A.
Partner: UNT Libraries Government Documents Department

COMPUTATIONAL FLUID DYNAMICS MODELING ANALYSIS OF COMBUSTORS

Description: In the current fiscal year FY01, several CFD simulations were conducted to investigate the effects of moisture in biomass/coal, particle injection locations, and flow parameters on carbon burnout and NO{sub x} inside a 150 MW GEEZER industrial boiler. Various simulations were designed to predict the suitability of biomass cofiring in coal combustors, and to explore the possibility of using biomass as a reburning fuel to reduce NO{sub x}. Some additional CFD simulations were also conducted on CERF combustor to examine the combustion characteristics of pulverized coal in enriched O{sub 2}/CO{sub 2} environments. Most of the CFD models available in the literature treat particles to be point masses with uniform temperature inside the particles. This isothermal condition may not be suitable for larger biomass particles. To this end, a stand alone program was developed from the first principles to account for heat conduction from the surface of the particle to its center. It is envisaged that the recently developed non-isothermal stand alone module will be integrated with the Fluent solver during next fiscal year to accurately predict the carbon burnout from larger biomass particles. Anisotropy in heat transfer in radial and axial will be explored using different conductivities in radial and axial directions. The above models will be validated/tested on various fullscale industrial boilers. The current NO{sub x} modules will be modified to account for local CH, CH{sub 2}, and CH{sub 3} radicals chemistry, currently it is based on global chemistry. It may also be worth exploring the effect of enriched O{sub 2}/CO{sub 2} environment on carbon burnout and NO{sub x} concentration. The research objective of this study is to develop a 3-Dimensional Combustor Model for Biomass Co-firing and reburning applications using the Fluent Computational Fluid Dynamics Code.
Date: November 6, 2001
Creator: Mathur, M. P.; Freeman, Mark & Gera, Dinesh
Partner: UNT Libraries Government Documents Department

1999 LDRD Laboratory Directed Research and Development

Description: This is the FY 1999 Progress Report for the Laboratory Directed Research and Development (LDRD) Program at Los Alamos National Laboratory. It gives an overview of the LDRD Program, summarizes work done on individual research projects, relates the projects to major Laboratory program sponsors, and provides an index to the principal investigators. Project summaries are grouped by their LDRD component: Competency Development, Program Development, and Individual Projects. Within each component, they are further grouped into nine technical categories: (1) materials science, (2) chemistry, (3) mathematics and computational science, (4) atomic, molecular, optical, and plasma physics, fluids, and particle beams, (5) engineering science, (6) instrumentation and diagnostics, (7) geoscience, space science, and astrophysics, (8) nuclear and particle physics, and (9) bioscience.
Date: June 1, 2000
Creator: Spencer, Rita & Wheeler, Kyle
Partner: UNT Libraries Government Documents Department

Modeling of Thermal-Hydrological-Chemical Laboratory Experiments

Description: The emplacement of heat-generating nuclear waste in the potential geologic repository at Yucca Mountain, Nevada, will result in enhanced water-rock interaction around the emplacement drifts. Water present in the matrix and fractures of the rock around the drift may vaporize and migrate via fractures to cooler regions where condensation would occur. The condensate would react with the surrounding rock, resulting in mineral dissolution. Mineralized water flowing under gravity back towards the heat zone would boil, depositing the dissolved minerals. Such mineral deposition would reduce porosity and permeability above the repository, thus altering the flow paths of percolating water. The objective of this research is to use coupled thermal-hydrological-chemical (THC) models to simulate previously conducted laboratory experiments involving tuff dissolution and mineral precipitation in a boiling, unsaturated fracture. Numerical simulations of tuff dissolution and fracture plugging were performed using a modified version of the TOUGHREACT code developed at LBNL by T. Xu and K. Pruess. The models consider the transport of heat, water, gas and dissolved constituents, reactions between gas, mineral and aqueous phases, and the coupling of porosity and permeability to mineral dissolution and precipitation. The model dimensions and initial fluid chemistry, rock mineralogy, permeability, and porosity were defined using the experimental conditions. A 1-D plug-flow model was used to simulate dissolution resulting from reaction between deionized water and crushed ash flow tuff. A 2-D model was developed to simulate the flow of mineralized water through a planar fracture within a block of ash flow tuff where boiling conditions led to mineral precipitation. Matrix blocks were assigned zero permeability to confine fluid flow to the fracture, and permeability changes in the fracture were specified using the porosity cubic law relationship.
Date: May 31, 2001
Creator: Dobson, P. F.; Kneafsey, T. J.; Sonnenthal, E. L. & Spycher, Nicolas
Partner: UNT Libraries Government Documents Department

Solubility Evaluation for Yucca Mountain TSPA-SR

Description: A systematic evaluation of radionuclide solubility has been conducted for the Yucca Mountain Project. The conventional thermodynamic approach was employed and geochemical model calculations were used to estimate radionuclide solubilities for the base case. The study uses the computer code EQ3/6 as the major geochemical modeling tool. The water composition and environmental conditions are based on the results of in-package chemistry and in-drift chemistry studies. Field observations, laboratory measurements, and thermodynamic and kinetic considerations are utilized to ensure the resulting solubilities are conservative. Fourteen radioelements have been studied (U, Np, Pu, Th, Am, Ac, Tc, I, C, Cs, Sr, Ra, Pa, and Pb) and their solubilities are presented as either functions of environmental conditions or statistical distributions. Alternative solubility models for Np and Pu were also developed. These alternative models are based on measurements of spent fuel dissolution experiments rather than conventional thermodynamic considerations. Comparison of the Np and Pu base case models with their alternative models suggests that they are needed in order to advance our understanding about the behaviors of Np and Pu during the process of spent fuel corrosion.
Date: November 19, 2001
Creator: Chen, Yueting; Loch, A.R.; Steinborn, T.L.; Brady, P.V. & Stockman, C.T.
Partner: UNT Libraries Government Documents Department

A Probabilistic Performance Assessment Model for General Corrosion of Alloy 22 for High Level Nuclear Waste Disposal Container

Description: Alloy 22 (UNS N06022) is the candidate material for the corrosion barrier of the double-wall waste package (WP) for the disposal of high-Gel nuclear waste at the proposed Yucca Mountain repository. A probabilistic temperature-dependent general corrosion model for the WP outer barrier (WPOB) was developed based on the 5-year weight-loss measurements of Alloy 22 crevice samples. The 5-year corrosion rate distribution is represented by a Weibull distribution, with scale factors = 8.88, shape factor b = 1.62, and location factor l = 0. The temperature-dependence of the general corrosion rate was modeled using an Arrhenius relation. An activation energy of 25.91 {+-} 2.46 kJ/mol was determined from the corrosion rates obtained from the short-term polarization resistance data for Alloy 22 specimens tested for a wide range of sample configurations, metallurgical conditions, and exposure conditions (temperature and water chemistry). Analysis of the data from the current study and the literature indicates that the activation energies of general corrosion rate of highly corrosion resistant Ni-Cr-Mo alloys including Alloy 22 are similar and do not change significantly, as the general corrosion rate decreases with the exposure time. The 5-year corrosion rates were conservatively selected for extrapolation over the repository time scale. Because of very low general corrosion rates of the WPOB for the conditions expected in the proposed repository, the WP performance will not be limited by general corrosion for the repository regulatory time period. The current conservative approach for the constant (time-independent) general corrosion rate at a given temperature provides an additional confidence for the general corrosion model.
Date: December 11, 2003
Creator: Lee, J. H. & Elayat, H. A.
Partner: UNT Libraries Government Documents Department

Mountain-Scale Coupled Processes (TH/THC/THM)

Description: The purpose of this Model Report is to document the development of the Mountain-Scale Thermal-Hydrological (TH), Thermal-Hydrological-Chemical (THC), and Thermal-Hydrological-Mechanical (THM) Models and evaluate the effects of coupled TH/THC/THM processes on mountain-scale UZ flow at Yucca Mountain, Nevada. This Model Report was planned in ''Technical Work Plan (TWP) for: Performance Assessment Unsaturated Zone'' (BSC 2002 [160819], Section 1.12.7), and was developed in accordance with AP-SIII.10Q, Models. In this Model Report, any reference to ''repository'' means the nuclear waste repository at Yucca Mountain, and any reference to ''drifts'' means the emplacement drifts at the repository horizon. This Model Report provides the necessary framework to test conceptual hypotheses for analyzing mountain-scale hydrological/chemical/mechanical changes and predict flow behavior in response to heat release by radioactive decay from the nuclear waste repository at the Yucca Mountain site. The mountain-scale coupled TH/THC/THM processes models numerically simulate the impact of nuclear waste heat release on the natural hydrogeological system, including a representation of heat-driven processes occurring in the far field. The TH simulations provide predictions for thermally affected liquid saturation, gas- and liquid-phase fluxes, and water and rock temperature (together called the flow fields). The main focus of the TH Model is to predict the changes in water flux driven by evaporation/condensation processes, and drainage between drifts. The TH Model captures mountain-scale three dimensional (3-D) flow effects, including lateral diversion at the PTn/TSw interface and mountain-scale flow patterns. The Mountain-Scale THC Model evaluates TH effects on water and gas chemistry, mineral dissolution/precipitation, and the resulting impact to UZ hydrological properties, flow and transport. The THM Model addresses changes in permeability due to mechanical and thermal disturbances in stratigraphic units above and below the repository host rock. The Mountain-Scale THM Model focuses on evaluating the changes in 3-D UZ flow fields arising out of thermal stress and ...
Date: February 9, 2004
Creator: Dixon, P.
Partner: UNT Libraries Government Documents Department

Prediction of Coupled Thermal, Hydrological and Chemical Processes at the Proposed Yucca Mountain Nuclear Waste Repository: An Integrated Approach

Description: An integrated modeling approach was developed to investigate long-term coupled thermal, hydrological, and chemical (THC) processes that could take place around nuclear waste emplacement tunnels (drifts). The approach involves the development of process models, followed by numerical implementation and validation against field and laboratory experiments before conducting long-term predictive simulations. An outcome of this work was the refinement and validation of an existing reactive transport numerical code for applications specific to the geologic storage of nuclear waste. The model was applied to the case of the proposed high-level nuclear waste repository at Yucca Mountain, Nevada, to evaluate the chemistry of waters potentially seeping into drifts and the effect of water-rock interaction on long-term hydrological behavior around the repository. At liquid saturations significantly larger than residual, no extreme pH or salinity values were predicted. Mineral precipitation around drifts consists mainly of silica with minor calcite, trace zeolites and clays. The effect of mineral precipitation on flow depends largely on initial fracture porosity, and results in negligible to significant diversion of percolation around the drift. Further analyses of model uncertainty are under way to improve confidence in model results.
Date: October 17, 2003
Creator: Spycher, N.; Sonnenthal, E.; Kneafsey, T. & Dobson, P.
Partner: UNT Libraries Government Documents Department

Life Extension of Aging High-Level Waste Tanks

Description: The Double Shell Tanks (DSTs) play a critical role in the Hanford High-Level Waste Treatment Complex, and therefore activities are underway to protect and better understand these tanks. The DST Life Extension Program is focused on both tank life extension and on evaluation of tank integrity. Tank life extension activities focus on understanding tank failure modes and have produced key chemistry and operations controls to minimize tank corrosion and extend useful tank life. Tank integrity program activities have developed and applied key technologies to evaluate the condition of the tank structure and predict useful tank life. Program results to date indicate that DST useful life can be extended well beyond the original design life and allow the existing tanks to fill a critical function within the Hanford High-Level Waste Treatment Complex. In addition the tank life may now be more reliably predicted, facilitating improved planning for the use and possible future replacement of these tanks.
Date: February 26, 2002
Creator: Bryson, D.; Callahan, V.; Ostrom, M.; Bryan, W. & Berman, H.
Partner: UNT Libraries Government Documents Department

SERS internship: Fall 1994 abstracts and research papers

Description: This publication is a collection of articles generated as a result of the fall 1994 Science and Engineering Research Semester program at Lawrence Livermore Laboratory. Research titles include: electrochemical cells in the reduction of hexavalent chromium; an automated system for studying the power distribution of electron beams; the mapping of novel genes to human chromosome 19; bolometer analysis comparisons; design and implementation of the LLNL Gigabit Testbed; in vitro synthesis and purification of PhIP-Deoxyguanosine and PhIP-DNA Covalent Complexes; pre-thymic somatic mutation leads to high mutant frequency hypoxanthine-guanine phosphoribosyl transferase gene; characterization of thin film multi-layers with magnetization curves and modeling of low angle X-ray diffraction data; total least squares; determining the water content of the Geysers Graywacke of northern California; a general approach to sharing data between scientific representations; nanomechanical properties of SiC thin films grown from C{sub 60} precursors; advanced information technology, a tool set for building clean database applications; the design of an automated electrolytic enrichment procedure for tritium; fluvial terrace dating using in-situ cosmogenic {sup 21}Ne; computer- aided mapping of stream channels beneath the Lawrence Livermore National Laboratory, Livermore, CA; X-ray spectroscopic technique for energetic electron transport studies in short-pulse laser/plasma interactions. Separate entries have been put in the energy data base for articles from this report. Selected papers are indexed separately for inclusion in the Energy Science and Technology Database.
Date: December 1, 1994
Creator: Goldman, B.
Partner: UNT Libraries Government Documents Department

SERS internship Spring 1995 abstracts and research papers

Description: Presented topics varied over many fields in science and engineering. Botany on grasses in California, real time face recognition technology, thermogravimetric studies on corrosion and finite element modeling of the human pelvis are examples of discussed subjects. Further fields of study are carcinogenics, waste management, radar imaging, automobile accessories, document searching on the internet, and shooting stars. Individual papers are indexed separately on EDB.
Date: November 1, 1995
Creator: Davis, B.
Partner: UNT Libraries Government Documents Department

Publications resulting from the fundamental research on explosives program

Description: The five-year Fundamental Research on Explosives Program at Los Alamos National Laboratory, begun in 1981, was the study of explosives behavior at a molecular level. The research team developed and tested a model of a simple explosive, liquid nitric oxide (NO), overcoming difficult problems to investigate its properties. Using recently developed high-speed technology, the authors conducted innovative experiments, such as those on high-density NO, on the molecular spectroscopy of shock-compressed materials, and on detonating liquid NO. They developed methods for calculating the thermodynamics of dense molecular systems and describing molecular-level chemistry. The team obtained theoretical and experimental equations of state for the products of detonating liquid NO and obtained the first coherent anti-Stokes Raman spectroscopy data in shock-compressed materials. The program created worldwide enthusiasm in detonation and shock wave physics and chemistry; the bibliography included in this report is the result of numerous requests for the results.
Date: April 1, 1998
Creator: Rivera, T.
Partner: UNT Libraries Government Documents Department

Groundwater chemistry along flow paths between a proposed repository site and the accessible environment

Description: The Nevada Nuclear Waste Storage Investigations Program of the Department of Energy is investigating Yucca Mountain in the Nevada Test Site as a possible repository location. As part of this investigation, the groundwater from all pumped wells in and near the site has been sampled and analyzed; the results are reported in this document. The speciation and solubility of nuclear waste elements in these groundwaters have been calculated using the EQ3/6 computer code. Estimates have also been made of the pH and Eh buffering capacity of the water/rock system of Yucca Mountain.
Date: November 1, 1984
Creator: Ogard, A.E. & Kerrisk, J.F.
Partner: UNT Libraries Government Documents Department