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Enhancements to the longitudinal dynamics code ESME

Description: ESME is a program developed at Fermilab for simulating both single particle and multi-particle dynamics in proton synchrotrons. The code has evolved incrementally for more than fifteen years, accumulating many useful features and some internal inconsistency in the process. In the latest revision (8.2), a significant effort has been made to eliminate inconsistency and ambiguity in the determination of phases for multiple RF systems. The use of frequency and phase curves is now more transparent. Other additions or improvements include additional features for time domain calculation, low noise distributions to extend multi-particle capability, run-time memory allocation and portable graphics. A Web page has been established to facilitate the distribution of the source code and documentation. Further information, bug reports and fixes will be made available through this resource.
Date: May 1, 1997
Creator: MacLachlan, J. & Ostiguy, J.F.
Partner: UNT Libraries Government Documents Department

EQ3/6 software maintenance and support summary

Description: EQ3/6 is a software package for modeling chemical interactions in aqueous systems of geologic and engineering interest, such as water/rock, water/nuclear waste, and water/nuclear waste/rock. It is being used for a broad range of applications for the Yucca Mountain Site Characterization Project (YMSCP), including predictions of mineralogical changes in the altered zone, man-made materials investigations, and calculations of the long-term release of radionuclides from a variety of waste forms. Version 7.2a was the first qualified version of this software (certified on Aug. 17, 1994). Version 7.2b followed on Aug. 18, 1995 and is the most recent qualified version; it differs from version 7.2a only in that defects noted in the qualification report (Kishi, 7/12/94) were resolved. The present report describes the software maintenance and support activities that were carried out for the Version 7 line of the software in FY97. The most important of these activities is maintaining a system for the logging, documenting, and resolving software defects. This is required by the QARD (Supplement 1) in order for the software to remain certified. Other maintenance activities are necessary to retain functionality as computer hardware, operating systems, programming languages, and compilers change. In FY97, 12 software defects were logged and resolved, and two more were logged and awaiting resolution. These ranged in nature from the trivial to the serious. The corrected software will be released as version 7.2c in the first quarter of FY98. A version 8 line of totally rewritten code in modern Fortran, restructured to support new functionality, and with new capabilities for ion exchange modeling, pressure corrections, and redox disequilibrium, was completed to a baseline level in FY95. Subsequent activities required to complete qualification were not funded in FY96 and FY97. However, in FY97, each line of the software (version 7 and version 8) has been checked ...
Date: September 26, 1997
Creator: Wolery, T. J.
Partner: UNT Libraries Government Documents Department

Epetra developers coding guidelines.

Description: Epetra is a package of classes for the construction and use of serial and distributed parallel linear algebra objects. It is one of the base packages in Trilinos. This document describes guidelines for Epetra coding style. The issues discussed here go beyond correct C++ syntax to address issues that make code more readable and self-consistent. The guidelines presented here are intended to aid current and future development of Epetra specifically. They reflect design decisions that were made in the early development stages of Epetra. Some of the guidelines are contrary to more commonly used conventions, but we choose to continue these practices for the purposes of self-consistency. These guidelines are intended to be complimentary to policies established in the Trilinos Developers Guide.
Date: December 1, 2003
Creator: Heroux, Michael Allen & Sexton, Paul Michael
Partner: UNT Libraries Government Documents Department

Letter report: status on code maintenance (EQ3/6)

Description: EQ3/6 is a software package for geochemical modeling of aqueous systems, such as water/rock or waste/water rock. It is being developed for a variety of applications in geochemical studies for the Yucca Mountain Site Characterization Project. Version 7.2a was the first version of this software to be certified for use in quality- affecting work (originally issued for use in non-quality-affecting work only on 12/28/93; certified on S/17/94). In the past year, the Version 7 line software has been maintained while the new Version 8 line has been developed. In this period, sixteen defect reports have been logged and resolved. Corrected software is being released as Version 7.2b. Defect reporting and resolution for the Version 7 line will continue until all released versions in this line are retired, perhaps six months to a year after Version 8.0 is released later this year. The Version 7 software is written in Fortran 77, technically speaking, but incorporates many aspects of older Fortran. The Version 8 software is written in a much more modern Fortran, technically somewhere between Fortran 77 and Fortran 90. Future code maintenance activities will include a more complete move to Fortran 90, as well as continued maintaining of defect reporting and resolution.
Date: April 24, 1995
Creator: Wolery, T. J.
Partner: UNT Libraries Government Documents Department

Electromagnetic interactions GEneRalized (EIGER): algorithm abstraction and HPC implementation

Description: Modern software development methods combined with key generalizations of standard computational algorithms enable the development of a new class of electromagnetic modeling tools. This paper describes current and anticipated capabilities of a frequency domain modeling code, EIGER, which has an extremely wide range of applicability. In addition, software implementation methods and high performance computing issues are discussed.
Date: April 21, 1998
Creator: Sharpe, R.M., LLNL
Partner: UNT Libraries Government Documents Department

Development of an Integrated Global Energy Model

Description: The primary objective of this research was to develop a forefront analysis tool for application to enhance understanding of long-term, global, nuclear-energy and nuclear-material futures. To this end, an existing economics-energy-environmental (E{sup 3}) model was adopted, modified, and elaborated to examine this problem in a multi-regional (13), long-term ({approximately}2,100) context. The E{sup 3} model so developed was applied to create a Los Alamos presence in this E{sup 3} area through ''niche analyses'' that provide input to the formulation of policies dealing with and shaping of nuclear-energy and nuclear-materials futures. Results from analyses using the E{sup 3} model have been presented at a variety of national and international conferences and workshops. Through use of the E{sup 3} model Los Alamos was afforded the opportunity to participate in a multi-national E{sup 3} study team that is examining a range of global, long-term nuclear issues under the auspices of the IAEA during the 1998-99 period . Finally, the E{sup 3} model developed under this LDRD project is being used as an important component in more recent Nuclear Material Management Systems (NMMS) project.
Date: July 8, 1999
Creator: Krakowski, R.A.
Partner: UNT Libraries Government Documents Department

Long-term modeling of glass waste in portland cement- and clay-based matrices

Description: A set of ``templates`` was developed for modeling waste glass interactions with cement-based and clay-based matrices. The templates consist of a modified thermodynamic database, and input files for the EQ3/6 reaction path code, containing embedded rate models and compositions for waste glass, cement, and several pozzolanic materials. Significant modifications were made in the thermodynamic data for Th, Pb, Ra, Ba, cement phases, and aqueous silica species. It was found that the cement-containing matrices could increase glass corrosion rates by several orders of magnitude (over matrixless or clay matrix systems), but they also offered the lowest overall solubility for Pb, Ra, Th and U. Addition of pozzolans to cement decreased calculated glass corrosion rates by up to a factor of 30. It is shown that with current modeling capabilities, the ``affinity effect`` cannot be trusted to passivate glass if nuclei are available for precipitation of secondary phases that reduce silica activity.
Date: December 1995
Creator: Stockman, H. W.; Nagy, K. L. & Morris, C. E.
Partner: UNT Libraries Government Documents Department

Physical modeling of small shallow conductive 3-D targets with high-frequency electromagnetics

Description: The goal of this study is to show that physical modeling can provide important support for three-dimensional (3D) interpretation of electromagnetic geophysical data for environmental problems. This is specially true when high-frequency electromagnetic methods are used, which are difficult to model with existing 3D forward modeling programs. Existing electromagnetic geophysical systems usually operate in the frequency range of a few hertz to several hundred hertz. For environmental problems, such as characterization of waste sites, systems with higher frequencies are desirable. This is because at lower frequencies, the depth of investigation is too deep for environmental characterizations. This leads to subsurface images, which don`t have enough resolution to map small shallow objects. Electromagnetic 3D modeling programs which solve the full wave equation are still not widely available, even though 3D modeling has improved remarkably during the last few years (Oristaglio and Spies, 1995). Since such a program was not available for this study, we used a specialized 3D program EM1DSH (Zhou, 1989). With this program, we can model layered-earth cases, taking dielectric effects into account over the whole frequency range of interest. Stewart et al. (1994) published ellipticity curves for similar system configurations and frequency ranges that indicate that dielectric effects can not be neglected for model calculations using frequencies above several 100 kHz. EM1DSH can also model thin conductive sheets in a two-layer earth but neglecting dielectric effects. Therefore we are only able to model and compare our field data with 3D forward modeling results for the lower frequencies. One way of bridging the gap between the interpretation needs and limitations of existing 3D forward modeling programs is to conduct physical modeling experiments. 6 refs., 2 figs.
Date: September 1, 1996
Creator: Birken, R.A.; Poulton, M. & Sterngerg, B.K.
Partner: UNT Libraries Government Documents Department

Ferrofluid flow for TOUGH2

Description: We have developed EOS7M, a ferrofluid flow and transport module for TOUGH2. EOS7M calculates the magnetic forces on ferrofluid caused by an external magnetic field and allows simulation of flow and advective transport of ferrofluid-water mixtures through porous media. Such flow problems are strongly coupled and well suited to the TOUGH2 framework. Preliminary applications of EOS7M to some simple pressure and flow problems for which experiments were carried out in the lab show good qualitative agreement with the laboratory results.
Date: March 24, 1998
Creator: Oldenburg, Curtis & Moridis, George
Partner: UNT Libraries Government Documents Department

Calculations of fluid-mineral equilibria in the Aspo Hard Rock Laboratory

Description: The purpose of this report is to evaluate the utility of the EQ3/6 geochemical codes in describing mineral-fluid equilibria in the low temperature (<25{degrees}C) systems at the Aespoe Hard Rock Laboratory (HRL). Data on fluid chemistry and on fracture-filling mineralogy with depth were obtained from Smellie and Laaksoharju. Average temperatures in the HRL boreholes are generally less than 20{degrees}C. EQ3/6 was used to evaluate the extent to which equilibrium is achieved between minerals and fluids in these systems. Smellie and Laaksoharju used the PHREEQE geochemical modeling code to calculate saturation indices for fracture-lining minerals in boreholes KAS02, KAS03, KAS04 and KAS06 in order to ``support the presence or absence of the major fracture minerals``. They noted that only calcite and gypsum may be expected to attain equilibrium under the low temperature conditions Aespoe. However, they used closeness to equilibrium as an indicator of ``stable conditions, long bedrock residence/reaction times and slow to stagnant flow in the system.`` EQ3 was used to calculate mineral saturation indices for comparison, and EQ6 was used to try to predict the mineral assemblages coexisting with fluids.
Date: May 1, 1995
Creator: Bruton, C.J.
Partner: UNT Libraries Government Documents Department

ETEdit v.8.1 user's manual.

Description: This user's guide documents the capabilities and functions of the Expanded Time Phase Force Deployment Data (TPFDD) Editor (ETEdit) software application. Step-by-step procedures for using ETEdit are provided in Chapter 5. Although ETEdit is primarily an editing tool for use with various software applications, it can also be used as a stand-alone application or in tandem with another application. It provides force module data that allow you to display and modify movement requirements, as well as to display the requirement line numbers (RLNs) for both detail and parent hierarchy. The primary purpose of ETEdit is to make changes to TPFDDs. Because it has been designed as a separate application, you can apply the ETEdit capabilities for use with other models.
Date: February 27, 2002
Creator: Braun, M. D.; Clemmons, M. A.; Lurie, G.; Simunich, K. L.; Timmerman, D.; VanderZee, H. et al.
Partner: UNT Libraries Government Documents Department

EcoSys{trademark}: Supporting Green Design through an extensible life cycle analysis approach

Description: EcoSys is an environmental decision support tool to assist in the design of green products and process. EcoSys consist of an information and expert system that contains input from experts in products, processes and the environment as well as a flexible, goal driven, rule based decision model that can accommodate many environmental management perspectives. This includes allowing specific users to specify weighting factors for the impact decision model. This tool is extensible in that it can be utilized within the boundaries of a company and migrated to include suppliers and customers until full life cycles are assessed. We discussed the details and use of the environmental models available for the experts. We also showed how interviews with manufacturing experts led to the design of a goal-driven rule based reasoning system to support the problem solving. Finally, we offered a number of examples that detailed the types of analysis possible with EcoSys. Our ongoing work is to increase the precision of the environmental attributes database and to extend the product-process database to support a wider set of product analyses. Based on user feedback, we are also continuing to improve the X-Window user interface.
Date: July 1, 1995
Creator: Gockel, B.C.; Watkins, R.D. & Kleban, S.D.
Partner: UNT Libraries Government Documents Department

QED Radiative Corrections in Processes of Exclusive Pion Electroproduction

Description: Formalism for radiative correction (RC) calculation in exclusive pion electroproduction on the proton is presented. A FORTRAN code EXCLURAD is developed for the RC procedure. The numerical analysis is done in the kinematics of current Jefferson Lab experiments.
Date: March 1, 2002
Creator: Afanasev, Andrei; Akushevich, I.; Burkert, Volker & Joo, K.
Partner: UNT Libraries Government Documents Department

Developing an Event-Driven Generator for User Interfaces in the Entero Software

Description: The Entero Software Project emphasizes flexibility, integration and scalability in modeling complex engineering systems. The GUIGenerator project supports the Entero environment by providing a user-friendly graphical representation of systems, mutable at runtime. The first phase requires formal language specification describing the syntax and semantics of extensible Markup Language (XML) elements to he utilized, depicted through an XML schema. Given a system, front end user interaction with stored system data occurs through Java Graphical User Interfaces (GUIs), where often only subsets of system data require user input. The second phase demands interpreting well-formed XML documents into predefined graphical components, including the addition of fixed components not represented in systems such as buttons. The conversion process utilizes the critical features of JDOM, a Java based XML parser, and Core Java Reflection, an advanced Java feature that generates objects at runtime using XML input data. Finally, a searching mechanism provides the capability of referencing specific system components through a combination of established search engine techniques and regular expressions, useful for altering visual properties of output. The GUIGenerator will be used to create user interfaces for the Entero environment's code coupling in support of the ASCI Hostile Environments Level 2 milestones in 2003.
Date: September 1, 2002
Creator: WONG, EDWIN S.
Partner: UNT Libraries Government Documents Department

Atmospheric Prognostic and Dispersion Model Design for use in the European Ensemble Modeling Exercises

Description: The Savannah River Technology Center (SRTC) of the Department of Energy (DOE)Savannah River Site (SRS) has been involved with predicting the transport and dispersion of hazardous atmospheric releases for many years. The SRS utilizes an automated, real-time capability for consequence assessment during emergency response to local releases. The emphasis during these situations is to provide accurate guidance as quickly as possible. Consequently, atmospheric transport and dispersion models of a simple physical nature (such as Gaussian plume models) have typically been used in an effort to provide timely responses. However, use of one or two-dimensional (steady-state) winds are inadequate in conditions of high spatial and temporal variability (such as during frontal passage). Increased computing capabilities have led to the use of more sophisticated three dimensional prognostic models that may capture some of these higher resolution phenomena. In an ideal situation, the decision-maker would want to use the best model each time an accident occurred. Unfortunately, due to the nonunique nature of solutions to the nonlinear equations governing the atmosphere, model A may perform better than models B and C in one type of weather scenario, and worse during a different situation.Therefore, it is not always possible to distinguish which model is best, especially during a forecast situation. The use of an ensemble approach of averaging results from a variety of model solutions is beneficial to the modeler in providing the DM guidance on model uncertainties. Meteorological forecasts generated by numerical models provide individual realizations of the atmosphere. The resulting wind and turbulence fields are then used to drive atmospheric dispersion (transport and diffusion) models. Although many modeling agencies utilize ensemble-modeling techniques to determine atmospheric model sensitivities of prognostic fields (i.e. wind, temperature, radiation, etc.), the European Union has conducted two programs that are the first to examine atmospheric dispersion model output ...
Date: October 30, 2003
Creator: Buckley, R. L.
Partner: UNT Libraries Government Documents Department