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Analyses for conversion of the Georgia Tech Research Reactor from HEU to LEU fuel

Description: This document presents information concerning: analyses for conversion of the Georgia Tech Research Reactor from HEU to LEU; changes to technical specifications mandated by the conversion of the GTRR to low enrichment fuel; changes in the Safety Analysis Report mandated by the conversion of the GTRR to low enrichment fuel; and copies of all changed pages of the SAR and the technical specifications.
Date: September 1, 1992
Creator: Matos, J.E.; Mo, S.C. & Woodruff, W.L.
Partner: UNT Libraries Government Documents Department

Design of 118 MHz twelfth harmonic cavity of APS PAR

Description: Two radio frequency (RF) cavities are needed in the Positron Accumulator Ring (PAR) of the Advanced Photon Source. One is for the first harmonic frequency at 9.8 MHz, and the other is for the twelfth harmonic frequency at 118 MHz. This note reports on the design of the 118 MHz RF cavity. Computer models are used to find the mode frequencies, impedances, Q-factors, and field distributions in the cavity. The computer codes MAFIA, URMEL, and URMEL-T are useful tools which model and simulate the resonance characteristics of a cavity. These codes employ the finite difference method to solve Maxwell`s equations. MAFIA is a three-dimensional problem solver and uses square patches to approximate the inner surface of a cavity. URMEL and URMEL-T are two-dimensional problem solvers and use rectangular and triangular meshes, respectively. URMEL-T and MAFIA can handle problems with arbitrary dielectric materials located inside the boundary. The cavity employs a circularly cylindrical ceramic window to limit the vacuum to the beam pipe. The ceramic window used in the modeling will have a wall thickness of 0.9 cm. This wall thickness is not negligible in determining the resonant frequencies of the cavity. In the following, results of two- and three-dimensional modeling of the cavities using the URMEL-T and MAFIA codes are reported.
Date: October 22, 1992
Creator: Kang, Y.W.; Kustom, R.L. & Bridges, J.F.
Partner: UNT Libraries Government Documents Department

Cost-effectiveness of trees for demand-side management Washington, DC

Description: Trees can reduce demand for air conditioning to cool buildings by shading residences and lowering summertime air temperatures. During winter, trees can reduce heating needs by lowering wind speeds and thereby reducing infiltration of cold air. On the otherhand, winter shade from improperly located trees can increase heating requirements. Projections from computer simulations indicate that 100 million mature trees in U.S. cities (3 trees for every other single family home) could reduce energy use for heating and cooling by 30 billion kWh and reduce carbon dioxide emissions by as much as 9 million tons per year. This energy analysis is part of a larger study that quantifies costs and benefits of proposed tree plantings in 12 U.S. cities. While energy savings is an important benefit from community forests, other benefits (e.g., air quality improvement, reduced stormwater runoff, increased property values) can have equal or greater value. Tree planting, care, and other costs (e.g., water-sewer line repair, green waste disposal, litigation/liability, program administration) from the cost-benefit study can be used to help estimate costs associated with a tree planting program for demand-side management. Data from this energy analysis should be of direct value to local utilities, urban foresters, planners, landscape designers, and non-profit tree planting groups.
Date: December 1, 1992
Partner: UNT Libraries Government Documents Department

1992 Technical progress report of the University of South Carolina`s High Energy Physics Group

Description: The high energy physics group at the University of South Carolina includes five teaching faculty members, one research faculty member, and five graduate students. Professors Childers and Darden devote most of their research effort to Fermilab experiment E789, which is designed to observe charmless two-body decays of b-flavored mesons and baryons. Prof. Wilson works on E789 and also on Fermilab experiment E687 which studies charm physics in the wide-band photon beam. Professors Rosenfeld and Wang participate in the AMY collaboration, which studies electron-positron interactions using the TRISTAN collider at KEK. Prof. Rosenfeld and one student collaborate with personnel from KEK and INS, Tokyo, on an experiment to detect a 17 keV neutrino in the {beta}-decay spectrum of {sup 63}Ni. Profs. Avignone and Rosenfeld are charter members of Fermilab proposal P803, which will search for the oscillation of muon neutrino to tau neutrino with sensitivity better than a factor of 40 than previously achieved. A brief discussion on the progress of each program is given.
Date: December 31, 1992
Partner: UNT Libraries Government Documents Department

Fundamental mode frequency of the storage ring single cell cavity

Description: The fundamental mode frequency of the prototype storage ring cavity has been measured with various port terminations and cavity temperatures. Since the highest tuned frequency of the prototype cavity with a tuner under the high RF power test condition is measured to be lower than the system specified frequency, a slight dimensional change in the cavity design is required for manufacturing future cavities. In addition to this, an extra dimensional correction is required to compensate the volume changes due to the tuner position and increased port sizes. In the following, the measured frequencies and the estimated frequency shift due to the volume changes are discussed. The correction to the internal dimension of the new cavity design based on the estimated frequency shift is also discussed.
Date: May 27, 1992
Creator: Kang, Y.W.
Partner: UNT Libraries Government Documents Department

Automatic ID heat load generation in ANSYS code

Description: Detailed power density profiles are critical in the execution of a thermal analysis using a finite element (FE) code such as ANSYS. Unfortunately, as yet there is no easy way to directly input the precise power profiles into ANSYS. A straight-forward way to do this is to hand-calculate the power of each node or element and then type the data into the code. Every time a change is made to the FE model, the data must be recalculated and reentered. One way to solve this problem is to generate a set of discrete data, using another code such as PHOTON2, and curve-fit the data. Using curve-fitted formulae has several disadvantages. It is time consuming because of the need to run a second code for generation of the data, curve-fitting, and doing the data check, etc. Additionally, because there is no generality for different beamlines or different parameters, the above work must be repeated for each case. And, errors in the power profiles due to curve-fitting result in errors in the analysis. To solve the problem once and for all and with the capability to apply to any insertion device (ID), a program for ED power profile was written in ANSYS Parametric Design Language (APDL). This program is implemented as an ANSYS command with input parameters of peak magnetic field, deflection parameter, length of ID, and distance from the source. Once the command is issued, all the heat load will be automatically generated by the code.
Date: April 30, 1992
Creator: Wang, Zhibi
Partner: UNT Libraries Government Documents Department

BPM button characterization for offset calibration

Description: In this note, a basic theory of wave propagation in dielectric media is discussed in conjunction with S parameters to derive the button gain coefficient g{sub e} and an analytic expression for the signal from time domain reflectometry (TDR) measurement on a cable and a button. The results can be used to measure the button capacitance and the characteristic impedances of the cable and the button feedthrough. Since g{sub e} is a function of S parameters and the button capacitance C{sub p}, a suggestion is made to make the gain coefficients the same for all four buttons in a BPM by carefully matching the buttons and the cables.
Date: March 1, 1992
Creator: Chung, Y.
Partner: UNT Libraries Government Documents Department

Digital signal processing for beam position feedback

Description: Stabilization of the particle beam position with respect to the focusing optics in the third generation synchrotron light sources is crucial to achieving low emittance and high brightness. For this purpose, global and local beam orbit correction feedbacks will be implemented in the APS storage ring. In this article, the authors discuss application of digital signal processing to particle/photon beam position feedback using the PID (proportional, integral, and derivative) control algorithm.
Date: April 1, 1992
Creator: Chung, Y.; Emery, L. & Kirchman, J.
Partner: UNT Libraries Government Documents Department

Effect of eddy current in the laminations on the magnet field

Description: In this note theory and measurements of the effect of the eddy current in the laminations on the magnet field are presented. The theory assumes a simple solenoid-type magnet with laminated iron core and ignores the end field effect. The measurements were made on the input voltage and current, and the dipole component of the magnetic field in the middle of the magnet bore. The amplitude and phase relations between these quantities give the field attenuation factor, phase delay, and resistance and inductance of the magnet as functions of frequency. Comparisons of results with theory are discussed.
Date: April 1, 1992
Creator: Chung, Y. & Galayda, J.
Partner: UNT Libraries Government Documents Department

Analysis and evaluation of interwell seismic logging techniques for reservoir characterization. [Quarterly report], April 1--June 30, 1992

Description: The objective of this three-year research program is to investigate interwell seismic logging techniques for indirectly interpreting oil and gas reservoir geology and pore fluid permeability. This work involves a balanced study of advanced theoretical and numerical modeling of seismic waves transmitted between pairs of reservoir wells combined with experimental data acquisition and processing of measurements at controlled sites as well as in full-scale reservoirs. This reservoir probing concept is, aimed at demonstrating unprecedented high-resolution measurements and detailed interpretation of heterogeneous hydrocarbon-bearing formations. Part of the numerical model task is to investigate the sensitivity of the in-situ rock-physical properties of the formation such as porosity and permeability on three-component seismograms, and the pressure, as well as phase velocity and attenuation. For this purpose we have developed software to simulate synthetic seismograins associated with a point-source (compressional wave), and a point force (shear wave), in stratified fluid-filled porous media. In addition, we have developed software to calculate phase velocity and attenuation from interwell seismic waveforms. To demonstrate the use of these capabilities we present examples to simulate seismograms and dispersion and attenuation curves.
Date: December 31, 1992
Creator: Parra, J. O.
Partner: UNT Libraries Government Documents Department

Analysis and evaluation of interwell seismic logging techniques for reservoir characterization. [Quarterly report], July 1--September 30, 1992

Description: The objective of this three-year research program is to investigate interwell seismic logging techniques for indirectly interpreting oil and gas reservoir geology and pore fluid permeability. This work involves a balanced study of advanced theoretical and numerical modeling of seismic waves transmitted between pairs of reservoir wells combined with experimental data acquisition and processing of measurements at controlled sites as well as in full-scale reservoirs. This reservoir probing concept is aimed at demonstrating unprecedented high-resolution measurements and detailed interpretation of heterogeneous hydrocarbon-bearing formations. Progress reports are presented by Task 3 conduct full-scale experimental field test and Task 4 data processing studies. For Task 3, interwell seismic experiments were conducted in the month of September at the University of Oklahoma Gypsy test site which is located in Pawnee County, Oklahoma. During the field test a full suite of interwell seismic data were acquired and will be used to extract rock porosity and permeability. In particular, interwell seismic experiments were conducted using two borehole hydrophone arrays (streamers) consisting of twelve detector channels (i.e., simultaneous source-to-detector measurements were made in two boreholes pairs having different separation distances) for source-independent seismic attenuation and dispersion studies.
Date: December 31, 1992
Creator: Parra, J.O.
Partner: UNT Libraries Government Documents Department

Emittance, brilliance, and bandpass issues related to an inclined crystal monochromator

Description: The inclined double crystal monochromator arrangement is very effective in handling high heat loads and holds considerable promise as a monochromator for undulator beams at third generation synchrotrons. Results for the ideal inclined crystal case have been obtained by dynamical diffraction calculations, and diffraction results for the (111) reflection of silicon are presented for an inclination angle of 85{degrees} and energies of 5 keV and 13.84 keV. The diffraction characteristics resemble closely diffraction from a symmetric (111) plane of silicon. However, the inclined and noninclined cases are not identical. Diffraction in the inclined case is slightly different due to refraction. The full width at half maximum of the Darwin-Prins reflectivity curve is slightly increased ({approximately} 1%), and the angles of the outgoing beam after one reflection are slightly altered. That is, except for a wave incident at the Laue point in reciprocal space, the diffraction is always slightly asymmetric. The effect can be exactly reversed by an identical second crystal in the (+,-) arrangement.
Date: July 31, 1992
Creator: Macrander, A.T.; Haeffner, D.R. & Cowan, P.L.
Partner: UNT Libraries Government Documents Department

Effect of vacuum chamber eddy current and compensation by digital feedback

Description: Measurement of the effect of the eddy current induced in the APS storage ring vacuum chamber by the storage ring sextupole magnet and its compensation using digital feedback with proportional, integral, and derivative (PID) control algorithm are presented. The magnetic field in the vacuum chamber shows strong quadrupole and sextupole components varying with frequency, in addition to significant attenuation and phase shift. Large changes in the magnet resistance and inductance were also observed. Development of a theory of digital feedback to obtain system responses and the conditions for optimal control will be described, in conduction with design of a digital filter to compensate for the eddy current effect.
Date: July 27, 1992
Creator: Chung, Y.
Partner: UNT Libraries Government Documents Department

Toxicological benchmark for screening of potential contaminants of concern for effects on aquatic biota on the Oak Ridge Reservation, Oak Ridge, Tennessee; Environmental Restoration Program

Description: One of the initial stages in ecological risk assessment of hazardous waste sites is the screening of contaminants to determine which of them are worthy of further consideration. This report presents potential screening benchmarks for protection of aquatic life from contaminants in water. Because there is no guidance for screening benchmarks, a set of alternative benchmarks is presented here. The alternative benchmarks are based on different conceptual approaches to estimating concentrations causing significant effects. To the extent that toxicity data are available, this report presents the alternative benchmarks for chemicals that have been detected on the Oak Ridge Reservation. It also presents the data used to calculate the benchmarks, and the sources of the data. It compares the benchmarks and discusses their relative conservatism and utility.
Date: September 1992
Creator: Suter, G. W., II; Futrell, M. A. & Kerchner, G. A.
Partner: UNT Libraries Government Documents Department

Continued study of the effects of heat treatment and microstructure on electrocatalyst performance. Final report, July 29, 1991--December 20, 1991

Description: Platinum and platinum-chromium bulk electrodes were analyzed in 100 wt.% H{sub 3}PO{sub 4} at 200{degrees} C to evaluate the kinetics for the oxygen reduction reaction (ORR) in the phosphoric acid fuel cell (PAFC) operating environment. Dispersed platinum and platinum-chromium catalyst electrodes were operated potentiostatically under simulated PAFC operating conditions (0.7 V vs. RHE in 100 wt.% H{sub 3}PO{sub 4} at 200{degrees} C) using the submerged mode to evaluate the degradation mechanism. Differences observed between the hanging meniscus rotating disk (HMRD) electrode and the rotating disk electrode (RDE) method were related to the different hydrodynamics present in the hanging meniscus. The boundary conditions applicable to an infinite rotating disk are no longer present. The most probable cause for the observed differences is that the surface of the HMRD electrode is no longer uniformly accessible with respect to the diffusing species. Therefore, the kinetic data extracted from the mixed control conditions are altered sufficiently so that precise potential-current curves cannot be obtained. However, the data obtained are highly reproducible. Therefore, the method appears suitable for determining comparative kinetic data for platinum and platinum-chromium at 200 a C in 100 wt.% H{sub 3}PO{sub 4}, where RDE designs will not function. Cyclic voltammetry conducted on platinum and platinum-chromium electrodes in 100 wt.% H{sub 3}PO{sub 4} at 200{degrees} C were similar qualitatively to those obtained at room temperature. Comparison of the double layer currents demonstrated that an approximately two-fold increase in surface area, due to dissolution of chromium from the electrode surface, occurred during typical cycling durations; extensive chromium dissolution was observed during long-term cycling.
Date: February 1, 1992
Creator: Stoner, G.E.
Partner: UNT Libraries Government Documents Department

FEHMN 1.0: Finite element heat and mass transfer code; Revision 1

Description: A computer code is described which can simulate non-isothermal multi-phase multicomponent flow in porous media. It is applicable to natural-state studies of geothermal systems and groundwater flow. The equations of heat and mass transfer for multiphase flow in porous and permeable media are solved sing the finite element method. The permeability and porosity of the medium are allowed to depend on pressure and temperature. The code also has provisions for movable air and water phases and noncoupled tracers; that is, tracer solutions that do not affect the heat and mass transfer solutions. The tracers can be passive or reactive. The code can simulate two-dimensional, two-dimensional radial, or three-dimensional geometries. A summary of the equations in the model and the numerical solution procedure are provided in this report. A user`s guide and sample problems are also included. The FEHMN (Finite Element Heat and Mass Nuclear) code, described in this report, is a version of FEHM (Finite Element Heat and Mass, Zyvoloski et al., 1988) developed for the Yucca Mountain Site Characterization Project (YMP). The main use of FEHMN will be to assist in the understanding of flow fields in the saturated zone below the potential Yucca Mountain repository.
Date: May 1, 1992
Creator: Zyvoloski, G.; Dash, Z. & Kelkar, S.
Partner: UNT Libraries Government Documents Department

Laser guide stars and adaptive optics for astronomy

Description: Five papers are included: feasibility experiment for sodium-alyer laser guide stars at LLNL; system design for a high power sodium beacon laser; sodium guide star adaptive optics system for astronomical imaging in the visible and near-infrared; high frame-rate, large field wavefront sensor; and resolution limits for ground-based astronomical imaging. Figs, tabs, refs.
Date: July 15, 1992
Creator: Max, C.E.
Partner: UNT Libraries Government Documents Department

EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0)

Description: EQ3/6 is a software package for geochemical modeling of aqueous systems. This report describes version 7.0. The major components of the package include: EQ3NR, a speciation-solubility code; EQ6, a reaction path code which models water/rock interaction or fluid mixing in either a pure reaction progress mode or a time mode; EQPT, a data file preprocessor, EQLIB, a supporting software library; and five supporting thermodynamic data files. The software deals with the concepts of thermodynamic equilibrium, thermodynamic disequilibrium, and reaction kinetics. The five supporting data files contain both standard state and activity coefficient-related data. Three support the use of the Davies or B-dot equations for the activity coefficients; the other two support the use of Pitzer`s equations. The temperature range of the thermodynamic data on the data files varies from 25{degree}C only to 0--300{degree}C. EQPT takes a formatted data file (a data0 file) and writes an unformatted near-equivalent called a datal file, which is actually the form read by EQ3NR and EQ6. EQ3NR is useful for analyzing groundwater chemistry data, calculating solubility limits, and determining whether certain reactions are in states of partial equilibrium or disequilibrium. It is also required to initialize an EQ6 calculation. EQ6 models the consequences of reacting an aqueous solution with a set of reactants which react irreversibly. It can also model fluid mixing and the consequences of changes in temperature. This code operates both in a pure reaction progress frame and in a time frame.
Date: September 14, 1992
Creator: Wolery, T.J.
Partner: UNT Libraries Government Documents Department

Forensic analyses of explosion debris from the January 2, 1992 Pd/D{sub 2}O electrochemistry incident at SRI International

Description: The January 2, 1992 explosion in an electrochemistry laboratory at SRI International (SRI) resulted in the death of scientist Andrew Riley, and gained some notoriety due to its association with experimental work in the controversial field of cold fusion research. Selected components of explosion debris were subjected to forensic analyses at LLNL to elucidate potential causes of, or contributing factors to, the explosion. Interrogation of the debris by LLNL encompassed nuclear, chemical, physical, and materials investigations. Nuclear studies for the determination of tritium and neutron-activation products in stainless steel and brass were negative. No evidence of signature species indicative of orthodox nuclear events was detected. The inorganic and particulate analyses were likewise negative with respect to residues of unexpected chemical species. Such target compounds included conventional explosives, accelerants, propellants, or any exceptional industrial chemicals. The GC-MS analyses of trace organic components in the explosion debris provided perhaps the most interesting results obtained at LLNL. Although no evidence of organic explosives, oxidizers, or other unusual compounds was detected, the presence of a hydrocarbon oil in the interior of the electrochemical cell was established. It is likely that its source was lubricating fluid from the machining of the metal cell components. If residues of organic oils are present during electrolysis experiments, the potential exists for an explosive reaction in the increasingly enriched oxygen atmosphere within the headspace of a metal cell.
Date: August 15, 1992
Creator: Andresen, B.; Whipple, R.; Vandervoort, D. & Grant, P.
Partner: UNT Libraries Government Documents Department

Modeling fluid-rock interaction at Yucca Mountain, Nevada; A progress report, April 15, 1992

Description: Volcanic rocks at Yucca Mountain, Nevada aie being assessed for their suitability as a potential repository for high-level nuclear waste. Recent progress in modeling fluid-rock interactions, in particular the mineralogical and chemical changes that may accompany waste disposal at Yucca Mountain, will be reviewed in this publication. In Part 1 of this publication, ``Geochemical Modeling of Clinoptilolite-Water Interactions,`` solid-solution and cation-exchange models for the zeolite clinoptilolite are developed and compared to experimental and field observations. At Yucca Mountain, clinoptilolite which is found lining fractures and as a major component of zeolitized tuffs, is expected to play an important role in sequestering radionuclides that may escape from a potential nuclear waste repository. The solid-solution and ion-exchange models were evaluated by comparing predicted stabilities and exchangeable cation distributions of clinoptilolites with: (1) published binary exchange data; (2) compositions of coexisting clinoptilolites and formation waters at Yucca Mountain; (3) experimental sorption isotherms of Cs and Sr on zeolitized tuff, and (4) high temperature experimental data. Good agreement was found between predictions and expertmental data, especially for binary exchange and Cs and Sr sorption on clinoptilolite. Part 2 of this publication, ``Geochemical Simulation of Fluid-Rock Interactions at Yucca Mountain,`` describes preliminary numerical simulations of fluid-rock interactions at Yucca Mountain. The solid-solution model developed in the first part of the paper is used to evaluate the stability and composition of clinciptilolite and other minerals in the host rock under ambient conditions and after waste emplacement.
Date: August 1, 1992
Creator: Viani, B.E. & Bruton, C.J.
Partner: UNT Libraries Government Documents Department

Pressure safety program Lawrence Livermore National Laboratory

Description: The Lawrence Livermore National Laboratory (LLNL) is a Research and Development facility. Programs include research in: nuclear weapons, energy, environmental, biomedical, and other DOE funded programs. LLNL is managed by the University of California for the Department of Energy. Many research and development programs require the use of pressurized fluid systems. In the early 1960`s, courses were developed to train personnel to safely work with pressurized systems. These courses served as a foundation for the Pressure Safety Program. The Pressure Safety Program is administered by the Pressure Safety Manager through the Hazards Control Department, and responsibilities include: (1) Pressure Safety course development and training, (2) Equipment documentation, tracking and inspections/retests, (3) Formal and informal review of pressure systems. The program uses accepted codes and standards and closely follows the DOE Pressure Safety Guidelines Manual. This manual was developed for DOE by Lawrence Livermore National Laboratory. The DOE Pressure Safety Guidelines Manual defines five (5) basic elements which constitute this Pressure Safety Program. These elements are: (1) A Pressure Safety Manual, (2) A Safety Committee, (3) Personnel who are trained and qualified, (4) Documentation and accountability for each pressure vessel or system, (5) Control of the selection and the use of high pressure hardware.
Date: October 1, 1992
Creator: Borzileri, C. & Traini, M.
Partner: UNT Libraries Government Documents Department

Evaluation of a dry process for conversion of U-AVLIS product to UF{sub 6}. Milestone U361

Description: A technical and engineering evaluation has been completed for a dry UF{sub 6} production system to convert the product of an initial two-line U-AVLIS plant. The objective of the study has been to develop a better understanding of process design requirements, capital and operating costs, and demonstration requirements for this alternate process. This report summarizes the results of the study and presents various comparisons between the baseline and alternate processes, building on the information contained in UF{sub 6} Product Alternatives Review Committee -- Final Report. It also provides additional information on flowsheet variations for the dry route which may warrant further consideration. The information developed by this study and conceptual design information for the baseline process will be combined with information to be developed by the U-AVLIS program and by industrial participants over the next twelve months to permit a further comparison of the baseline and alternate processes in terms of cost, risk, and compatibility with U-AVLIS deployment schedules and strategies. This comparative information will be used to make a final process flowsheet selection for the initial U-AVLIS plant by March 1993. The process studied is the alternate UF{sub 6} production flowsheet. Process steps are (1) electron-beam distillation to reduce enriched product iron content from about 10 wt % or less, (2) hydrofluorination of the metal to UF{sub 4}, (3) fluorination of UF{sub 4} to UF{sub 6}, (4) cold trap collection of the UF{sub 6} product, (5) UF{sub 6} purification by distillation, and (6) final blending and packaging of the purified UF{sub 6} in cylinders. A preliminary system design has been prepared for the dry UF{sub 6} production process based on currently available technical information. For some process steps, such information is quite limited. Comparisons have been made between this alternate process and the baseline plant process for UF{sub 6} ...
Date: May 1, 1992
Partner: UNT Libraries Government Documents Department

EQPT, a data file preprocessor for the EQ3/6 software package: User`s guide and related documentation (Version 7.0); Part 2

Description: EQPT is a data file preprocessor for the EQ3/6 software package. EQ3/6 currently contains five primary data files, called datao files. These files comprise alternative data sets. These data files contain both standard state and activity coefficient-related data. Three (com, sup, and nea) support the use of the Davies or B-dot equations for the activity coefficients; the other two (hmw and pit) support the use of Pitzer`s (1973, 1975) equations. The temperature range of the thermodynamic data on these data files varies from 25{degrees}C only to 0-300{degrees}C. The principal modeling codes in EQ3/6, EQ3NR and EQ6, do not read a data0 file, however. Instead, these codes read an unformatted equivalent called a data1 file. EQPT writes a datal file, using the corresponding data0 file as input. In processing a data0 file, EQPT checks the data for common errors, such as unbalanced reactions. It also conducts two kinds of data transformation. Interpolating polynomials are fit to data which are input on temperature adds. The coefficients of these polynomials are then written on the datal file in place of the original temperature grids. A second transformation pertains only to data files tied to Pitzer`s equations. The commonly reported observable Pitzer coefficient parameters are mapped into a set of primitive parameters by means of a set of conventional relations. These primitive form parameters are then written onto the datal file in place of their observable counterparts. Usage of the primitive form parameters makes it easier to evaluate Pitzer`s equations in EQ3NR and EQ6. EQPT and the other codes in the EQ3/6 package are written in FORTRAN 77 and have been developed to run under the UNIX operating system on computers ranging from workstations to supercomputers.
Date: December 17, 1992
Creator: Daveler, S.A. & Wolery, T.J.
Partner: UNT Libraries Government Documents Department

EQ6, a computer program for reaction path modeling of aqueous geochemical systems: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 4

Description: EQ6 is a FORTRAN computer program in the EQ3/6 software package (Wolery, 1979). It calculates reaction paths (chemical evolution) in reacting water-rock and water-rock-waste systems. Speciation in aqueous solution is an integral part of these calculations. EQ6 computes models of titration processes (including fluid mixing), irreversible reaction in closed systems, irreversible reaction in some simple kinds of open systems, and heating or cooling processes, as well as solve ``single-point`` thermodynamic equilibrium problems. A reaction path calculation normally involves a sequence of thermodynamic equilibrium calculations. Chemical evolution is driven by a set of irreversible reactions (i.e., reactions out of equilibrium) and/or changes in temperature and/or pressure. These irreversible reactions usually represent the dissolution or precipitation of minerals or other solids. The code computes the appearance and disappearance of phases in solubility equilibrium with the water. It finds the identities of these phases automatically. The user may specify which potential phases are allowed to form and which are not. There is an option to fix the fugacities of specified gas species, simulating contact with a large external reservoir. Rate laws for irreversible reactions may be either relative rates or actual rates. If any actual rates are used, the calculation has a time frame. Several forms for actual rate laws are programmed into the code. EQ6 is presently able to model both mineral dissolution and growth kinetics.
Date: October 9, 1992
Creator: Wolery, T.J. & Daveler, S.A.
Partner: UNT Libraries Government Documents Department