RSICC DATA LIBRARY DLC-206
1. NAME AND TITLE OF DATA LIBRARY
HATCHES-12.R2: Thermodynamic Database for Radiochemical Modeling.
2. NAME AND TITLE OF DATA RETRIEVAL PROGRAMS
The package contains an executable of the PICKER application. The converted database is PHREEQE compatible.
Harwell Laboratory, Oxfordshire, United Kingdom through the OECD Nuclear Energy Agency Data Bank, Issy-Les Molineaux, France.
4. HISTORICAL BACKGROUND AND INFORMATION
HATCHES is a collection of data for use in radiochemical modeling work. The data base includes thermodynamic data (the log formation constant and the enthalpy of formation for the chemical species) for the actinides U, Th, Pu, Np, Am and Cm and for fission products including Cs, Ru, Tc and Sr.
HATCHES was created using the Microsoft® Access Software on a MS Windows computer. It consists of the database and a MS Access runtime version and is, therefore, independent of other software. The database is secured and cannot be modified. Since it is an Access database, the use of HATCHES is straightforward. Output options are provided to convert the contents of the database into the format required by the PICKER/PHREEQE programs or to create the components of a data0 file for use with the EQ3/6 program.
The thermodynamic constants (stability constants and solubility products) included in HATCHES were selected as the best data available at the present time, and the database is continuously being updated as improved data become available. In a number of cases, when there was evidence for the existence of a species but no good experimentally derived constants were found, estimated data were included. Throughout the compilation of HATCHES, every effort was made to produce a self-consistent database. Each entry includes a full description of the source of the data, together with details of any calculations that were performed on the data, (e.g. correction to zero ionic strength). In addition, each entry includes all associated input information required by the PHREEQE code (e.g. charge, stoichiometry, operational valency) together with any comments concerning the validity of the data.
At present the database has only been compiled for use at 25 degrees C. In a limited number of cases, the enthalpy data required for calculations at other temperatures are included; but these data were not used at Harwell. Included are statistical error analyses of the measurements. Complete validation of the HATCHES data would be an impossible task; however, limited validation is achieved each time a dataset is used to successfully model experimental results. It is hoped that the wider use of HATCHES, to model a variety of different systems, will result in an increased amount of "validated" data. The authors would, therefore, welcome any feedback from modelers using HATCHES concerning the validity of the data.
7. DISCUSSION OF THE DATA RETRIEVAL PROGRAM
The software runs under Microsoft Windows. To retrieve data files, the proprietary database software ACCESS 97 is not required. The distributed package contains the source and executable image of programs PHREEQE and PICKER as part of the package received from Harwell, but these programs were not tested by either the NEA or RSICC.
The PICKER application extracts a part of the PHREEQE database. One hundred master species can be chosen as components of reactions. Programs are available to convert data to formats compatible with PHREEQE-base, CHEQMATE-based, and EQ3/6-based geochemical modeling codes. Some data were converted and are included with the package.
8. DATA FORMAT AND COMPUTER
Microsoft® ACCESS executable, database, using PC 486 running Microsoft® Windows™ 95/NT (D00206PC48600).
9. TYPICAL RUNNING TIME
Run times vary.
a) Included in the document:
D. J. Ilett and C. J. Tweed, "The HATCHES User Manual" (March 1999).
b) Other useful documentation:
D.L.Parkhurst, D.C. Thorstenson, L.N. Plummer, "PHREEQE - A Computer Program for Geochemical Calculations," USGS/WRI-80-96 (Rev. January 1985).
G.W. Fleming and L.N. Plummer, "PHRQINPT - An Interactive Computer Program for Constructing Input Data Sets to the Geochemical Simulation Program PHREEQE," USGS/WRI-83-4236 (1983).
J.E. Cross and F.T. Ewart, "HATCHES - A Thermodynamic Database and Management System," Radiochimica Acta 52/53, pp. 421-422 (1991).
J.E.Cross, F.T.Ewartand, C.J.Tweed, "Thermochemical Modeling with Application to Nuclear Waste Processing and Disposal," AERE R 12324 (June 1987).
11. CONTENTS OF LIBRARY
Included are the document referenced in (10.a) and one CD written in DOS format.
12. DATE OF ABSTRACT
KEYWORDS: CHEMICAL REACTIONS; DATABASE