NEA-1210: ZZ HATCHES-18, Database for radiochemical modelling

Program-name Package-ID Status ZZ-HATCHES NEA-1210/01 Obsolete ZZ-HATCHES NEA-1210/02 Obsolete ZZ-HATCHES NEA-1210/04 Obsolete ZZ-HATCHES-3.0 NEA-1210/05 Obsolete ZZ-HATCHES-4.0 NEA-1210/06 Obsolete ZZ-HATCHES-5.0 NEA-1210/07 Obsolete ZZ-HATCHES-7.0 NEA-1210/08 Obsolete ZZ-HATCHES-8.0 NEA-1210/09 Obsolete ZZ-HATCHES-9.0 NEA-1210/10 Obsolete ZZ-HATCHES-10.R2 NEA-1210/11 Obsolete ZZ-HATCHES-11.0 NEA-1210/12 Obsolete ZZ-HATCHES-12.R2 NEA-1210/13 Obsolete ZZ-HATCHES-13 NEA-1210/14 Obsolete ZZ-HATCHES-14 NEA-1210/15 Obsolete ZZ-HATCHES-15 NEA-1210/16 Obsolete ZZ-HATCHES-16 NEA-1210/17 Obsolete ZZ-HATCHES-17 NEA-1210/18 Obsolete ZZ-HATCHES-18 NEA-1210/19 Tested

Machines used: Package-ID Orig.Computer Test Computer NEA-1210/19 PC Windows PC Windows

3. DESCRIPTION OF PROGRAM OR FUNCTION -
HATCHES is a referenced, quality assured, thermodynamic database, developed by Serco Assurance for Nirex. Although originally compiled for use in radiochemical modelling work, HATCHES also includes data suitable for many other applications e.g. toxic waste disposal, effluent treatment and chemical processing. It is used in conjunction with chemical and geochemical computer programs, to simulate a wide variety of reactions in aqueous environments.

The database includes thermodynamic data (the log formation constant and the enthalpy of formation for the chemical species) for the actinides, fission products and decay products. The datasets for Ni, Tc, U, Np, Pu and Am are based on the NEA reviews of the chemical thermodynamics of these elements. The data sets for these elements with oxalate, citrate and EDTA are based on the NEA-selected values. For isosaccharinic acid, additional data (non-selected values) have been included from the NEA review as well as data derived from other sources. HATCHES also includes data for many toxic metals and for elements commonly found in groundwaters or geological materials.

HARPHRQ operates by reference to the PHREEQE master species list. Thus the thermodynamic information supplied is:
a) the log equilibrium constant for the formation reaction of the requested species from the PHREEQE master species for the corresponding elements;
b) the enthalpy of reaction for the formation reaction of the requested species from the PHREEQE master species for the corresponding elements.

This version of HATCHES has been updated since the previous release to provide consistency with the selected data from two recent publications in the OECD Nuclear Energy Agency series on chemical thermodynamics:

Chemical Thermodynamics Series Volume 7 (2005): Chemical Thermodynamics of Selenium by Åke Olin (Chairman), Bengt Noläng, Lars-Olof Öhman, Evgeniy Osadchii and Erik Rosén and
Chemical Thermodynamics Series Volume 8 (2005): Chemical Thermodynamics of Zirconium by Paul L. Brown (Chairman), Enzo Curti and Bernd Grambow with the collaboration of Christian Ekberg

Further additions have been made for complexes of nickel and uranium(IV) with gluconate. Minor amendments to the data sets for sulphide aqueous species, solid phases and gases have been made.

4. METHOD OF SOLUTION - HATCHES has been created using the Mircosoft 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. The PICKER application, which extracts a part of the PHREEQE database, is also included.

The thermodynamic constants (stability constants and solubility products) included in HATCHES have been selected as the best data available at the present time and the database is continuously being updated as improved data becomes 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 has been included. Throughout the compilation of HATCHES every effort has been 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 have been performed on the data, (e.g. correction to zero ionic strength). In addition, each entry includes all the associated input information required by the PHREEQE code (e.g. charge, stoichiometry, operational valency), together with any comments concerning the validity of the data.

5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM - At present the database has only been compiled for use at 25 C. In a limited number of cases the enthalpy data required for calculations at other temperatures is included but it has not been used at Harwell.

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 modellers using HATCHES concerning the validity of the data.

6. TYPICAL RUNNING TIME - Interactive.

7. UNUSUAL FEATURES OF THE PROGRAM -

10. REFERENCES -
- D.L.Parkhurst, D.C. Thorstenson and 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, F.T. Ewart and C.J. Tweed:
Thermochemical Modelling with Application to Nuclear Waste Processing and Disposal
AERE R 12324 (June 1987).
- K. Miyahara:
Differences between the initial HATCHES data base (1987) and the latest one (1990) (7 January 1991)
- J.E. Cross and F.T. Ewart:
HATCHES - A Thermodynamic Database and Management System Reprint Radiochimica Acta 52/53, pp. 421-422 (1991)
- R. Guillaumont, T. Fanghaenel, J. Fuger, I. Grenthe, V. Neck, D.A. Palmer, and M.H. Rand:
Update on the chemical thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium
Published by the Nuclear Energy Agency Data Bank, Organisation for Economic Co-operation and Development (Paris, France) and North Holland Elsevier Science Publishers B. V., (Amsterdam, The Netherlands), 2003
NEA-1210/19:
- T. G. Heath:
The HATCHES User Manual, March 2007

11. MACHINE REQUIREMENTS -

NEA-1210/19:

Tested at the NEA Data Bank on a PC with 3GHz INTEL Pentium 4 with WINDOWS XP Professional.

12. PROGRAMMING LANGUAGE(S) USED -
NEA-1210/19:

13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED -
PC running at least Microsoft Windows NT, 2000 or later versions;
Users require their own copy of Microsoft Access (Access 2000, XP, 2002 or 2003).

If only data files for use with the geochemical programs PHREEQE, PHREEQC or eq3/6 are required, then users do not need to have Microsoft Access installed.

14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS -

15. NAME AND ESTABLISHMENT OF AUTHORS -
    T G Heath
    B150
    Serco Assurance
    Harwell International Business Centre
    Oxfordshire
    OX11 ORA
    U.K.
    e-mail: <tim.heath@sercoassurance.com>
    Web page: <http://www.sercoassurance.com/hatches>

16. MATERIAL AVAILABLE -
NEA-1210/19:
HATCHES Access 2003 Version
HATCHES Access 2000/2002 Version
data files only if Access is not installed:
\PHRQ\master.dat file for use with PHREEQE-based geochemical modelling prog.
\EQ36 files for use with the EQ3/6 geochemical modelling program
\PHREEQC\pchatches.dat file for PHREEQC-based geochemical modelling prog.
Manual.doc Documentation

17. CATEGORIES  -

- R.  Environmental and Earth Sciences
- Z.  Data.

Keywords: CHEMICAL REACTIONS, DATA BASE SYSTEMS, DATA LIBRARY, MODELLING, THERMODYNAMIC PROPERTIES